Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_water.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-100283.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= 100285. 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 19-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=water) ---------------------------------------------------------------------- 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=1,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01065 SCF Done: E(RPW6B95D3) = -1797.55969271 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30767 -24.91437 -24.90225 -19.32196 -14.57237 Alpha occ. eigenvalues -- -14.50671 -14.50094 -14.48847 -14.47472 -10.40390 Alpha occ. eigenvalues -- -10.40010 -10.39616 -10.39282 -10.37585 -10.36393 Alpha occ. eigenvalues -- -10.35966 -10.35955 -10.35922 -10.35499 -10.35274 Alpha occ. eigenvalues -- -10.34563 -10.34089 -10.34030 -10.33737 -10.33689 Alpha occ. eigenvalues -- -10.33056 -10.33005 -10.32805 -10.32731 -10.32503 Alpha occ. eigenvalues -- -10.30311 -8.09520 -6.03190 -6.02842 -6.02587 Alpha occ. eigenvalues -- -1.27078 -1.26497 -1.11730 -1.07556 -1.01511 Alpha occ. eigenvalues -- -0.94443 -0.93925 -0.90977 -0.90885 -0.87675 Alpha occ. eigenvalues -- -0.85460 -0.83997 -0.82786 -0.80416 -0.79319 Alpha occ. eigenvalues -- -0.78408 -0.76774 -0.75717 -0.69997 -0.68505 Alpha occ. eigenvalues -- -0.66913 -0.65873 -0.65205 -0.65079 -0.62965 Alpha occ. eigenvalues -- -0.61908 -0.61407 -0.58438 -0.58298 -0.56657 Alpha occ. eigenvalues -- -0.56159 -0.55776 -0.54371 -0.54014 -0.52226 Alpha occ. eigenvalues -- -0.51143 -0.50446 -0.49925 -0.49198 -0.48973 Alpha occ. eigenvalues -- -0.48217 -0.47886 -0.47107 -0.46449 -0.46234 Alpha occ. eigenvalues -- -0.45478 -0.45368 -0.45103 -0.44542 -0.44154 Alpha occ. eigenvalues -- -0.43440 -0.42639 -0.42475 -0.42179 -0.40461 Alpha occ. eigenvalues -- -0.40181 -0.39694 -0.39493 -0.38825 -0.38387 Alpha occ. eigenvalues -- -0.37871 -0.37733 -0.37209 -0.36497 -0.35985 Alpha occ. eigenvalues -- -0.35418 -0.35322 -0.32204 -0.31747 -0.30726 Alpha occ. eigenvalues -- -0.30457 -0.30309 -0.30050 -0.28744 -0.28334 Alpha occ. eigenvalues -- -0.27517 -0.25951 -0.24675 Alpha virt. eigenvalues -- -0.05947 -0.02779 -0.01541 -0.00905 0.00412 Alpha virt. eigenvalues -- 0.01566 0.01983 0.04077 0.04128 0.06143 Alpha virt. eigenvalues -- 0.08865 0.09545 0.10781 0.11141 0.11502 Alpha virt. eigenvalues -- 0.12816 0.13478 0.13862 0.14342 0.15030 Alpha virt. eigenvalues -- 0.15691 0.15855 0.16553 0.16621 0.17623 Alpha virt. eigenvalues -- 0.17792 0.18206 0.18509 0.18936 0.19071 Alpha virt. eigenvalues -- 0.19397 0.20062 0.20626 0.21422 0.22196 Alpha virt. eigenvalues -- 0.23223 0.23838 0.24160 0.24481 0.25279 Alpha virt. eigenvalues -- 0.26051 0.26845 0.27987 0.28122 0.28891 Alpha virt. eigenvalues -- 0.29682 0.30359 0.31201 0.31546 0.32946 Alpha virt. eigenvalues -- 0.33421 0.33601 0.34846 0.35612 0.37027 Alpha virt. eigenvalues -- 0.38018 0.39469 0.39805 0.40807 0.41349 Alpha virt. eigenvalues -- 0.44289 0.44652 0.45471 0.46074 0.48640 Alpha virt. eigenvalues -- 0.49629 0.50198 0.50612 0.51301 0.52112 Alpha virt. eigenvalues -- 0.52250 0.53076 0.53520 0.53936 0.54460 Alpha virt. eigenvalues -- 0.55129 0.55226 0.55931 0.56524 0.56739 Alpha virt. eigenvalues -- 0.57204 0.57966 0.58099 0.58785 0.59100 Alpha virt. eigenvalues -- 0.59430 0.59495 0.59924 0.60125 0.60590 Alpha virt. eigenvalues -- 0.61109 0.61457 0.62310 0.62712 0.63203 Alpha virt. eigenvalues -- 0.63776 0.64010 0.65531 0.66073 0.66535 Alpha virt. eigenvalues -- 0.66717 0.67263 0.68040 0.68259 0.69714 Alpha virt. eigenvalues -- 0.70105 0.70457 0.71188 0.71987 0.73153 Alpha virt. eigenvalues -- 0.73452 0.74265 0.75322 0.76051 0.76804 Alpha virt. eigenvalues -- 0.77605 0.78324 0.78879 0.79142 0.79407 Alpha virt. eigenvalues -- 0.79847 0.80274 0.80451 0.81312 0.81691 Alpha virt. eigenvalues -- 0.82028 0.82600 0.82893 0.83144 0.84570 Alpha virt. eigenvalues -- 0.84679 0.84927 0.85246 0.86186 0.86733 Alpha virt. eigenvalues -- 0.87096 0.87673 0.87977 0.88397 0.89429 Alpha virt. eigenvalues -- 0.89714 0.89831 0.90327 0.90752 0.92328 Alpha virt. eigenvalues -- 0.93219 0.93839 0.94305 0.94611 0.96101 Alpha virt. eigenvalues -- 0.96430 0.96698 0.97049 0.98954 0.99623 Alpha virt. eigenvalues -- 1.00830 1.01179 1.02366 1.02714 1.03364 Alpha virt. eigenvalues -- 1.04654 1.05271 1.06163 1.07848 1.10431 Alpha virt. eigenvalues -- 1.11148 1.11734 1.12965 1.13459 1.14296 Alpha virt. eigenvalues -- 1.14610 1.14896 1.17142 1.18277 1.18710 Alpha virt. eigenvalues -- 1.19980 1.20015 1.20954 1.21545 1.22223 Alpha virt. eigenvalues -- 1.23555 1.23959 1.25803 1.26561 1.27575 Alpha virt. eigenvalues -- 1.28170 1.30060 1.31060 1.31290 1.32690 Alpha virt. eigenvalues -- 1.33076 1.34141 1.34976 1.35553 1.36325 Alpha virt. eigenvalues -- 1.37214 1.37408 1.37595 1.37992 1.38300 Alpha virt. eigenvalues -- 1.38771 1.39472 1.40534 1.41067 1.41713 Alpha virt. eigenvalues -- 1.43839 1.44009 1.44800 1.46759 1.47151 Alpha virt. eigenvalues -- 1.48007 1.49051 1.49485 1.50114 1.50787 Alpha virt. eigenvalues -- 1.52160 1.52601 1.52923 1.54404 1.55698 Alpha virt. eigenvalues -- 1.57810 1.58799 1.59520 1.61303 1.63696 Alpha virt. eigenvalues -- 1.64392 1.66498 1.67123 1.68133 1.69998 Alpha virt. eigenvalues -- 1.70395 1.74326 1.75075 1.75324 1.76162 Alpha virt. eigenvalues -- 1.76818 1.77329 1.77715 1.79396 1.79846 Alpha virt. eigenvalues -- 1.80559 1.81350 1.81985 1.82681 1.83214 Alpha virt. eigenvalues -- 1.83768 1.85091 1.85677 1.86190 1.86979 Alpha virt. eigenvalues -- 1.87956 1.88178 1.89173 1.90536 1.91577 Alpha virt. eigenvalues -- 1.92162 1.92887 1.92989 1.93321 1.93678 Alpha virt. eigenvalues -- 1.94040 1.94696 1.95287 1.95780 1.96572 Alpha virt. eigenvalues -- 1.97010 1.97526 1.98154 1.98422 1.99180 Alpha virt. eigenvalues -- 2.00176 2.01791 2.02128 2.03201 2.04708 Alpha virt. eigenvalues -- 2.05912 2.06541 2.06748 2.07466 2.08579 Alpha virt. eigenvalues -- 2.09335 2.10435 2.10781 2.11259 2.11957 Alpha virt. eigenvalues -- 2.13037 2.13579 2.14864 2.16344 2.16510 Alpha virt. eigenvalues -- 2.17964 2.18586 2.21149 2.22723 2.23258 Alpha virt. eigenvalues -- 2.24299 2.24640 2.25191 2.26193 2.27000 Alpha virt. eigenvalues -- 2.27663 2.27940 2.28641 2.29332 2.29661 Alpha virt. eigenvalues -- 2.30594 2.31956 2.32765 2.33187 2.33897 Alpha virt. eigenvalues -- 2.34910 2.35429 2.36324 2.36931 2.38003 Alpha virt. eigenvalues -- 2.39524 2.40041 2.40407 2.40721 2.41210 Alpha virt. eigenvalues -- 2.41774 2.43692 2.44129 2.44546 2.46150 Alpha virt. eigenvalues -- 2.47268 2.48648 2.48790 2.49696 2.50457 Alpha virt. eigenvalues -- 2.51050 2.51656 2.52946 2.53390 2.54331 Alpha virt. eigenvalues -- 2.54897 2.56541 2.57462 2.58055 2.58788 Alpha virt. eigenvalues -- 2.59179 2.59632 2.61634 2.62190 2.62544 Alpha virt. eigenvalues -- 2.63887 2.64027 2.64560 2.65346 2.66065 Alpha virt. eigenvalues -- 2.66364 2.68612 2.69130 2.69879 2.70784 Alpha virt. eigenvalues -- 2.71848 2.73040 2.74167 2.75356 2.76105 Alpha virt. eigenvalues -- 2.77068 2.77564 2.80082 2.81788 2.81972 Alpha virt. eigenvalues -- 2.82350 2.83230 2.84643 2.86267 2.88360 Alpha virt. eigenvalues -- 2.89617 2.90873 2.91868 2.93559 2.95608 Alpha virt. eigenvalues -- 2.97170 2.97554 3.01819 3.03026 3.05338 Alpha virt. eigenvalues -- 3.05619 3.06160 3.07576 3.09095 3.12403 Alpha virt. eigenvalues -- 3.15786 3.17221 3.18921 3.19082 3.21264 Alpha virt. eigenvalues -- 3.23532 3.25504 3.26276 3.29602 3.33001 Alpha virt. eigenvalues -- 3.35959 3.36347 3.38402 3.39435 3.45659 Alpha virt. eigenvalues -- 3.46617 3.47437 3.48133 3.49705 3.51376 Alpha virt. eigenvalues -- 3.52351 3.57008 3.58986 3.78451 3.78931 Alpha virt. eigenvalues -- 3.83191 3.94550 4.03927 4.05139 4.07451 Alpha virt. eigenvalues -- 4.09335 4.10424 4.12637 4.13221 4.14042 Alpha virt. eigenvalues -- 4.17897 4.19389 4.25222 4.25955 4.30193 Alpha virt. eigenvalues -- 4.32220 4.36534 4.40782 4.41207 4.42707 Alpha virt. eigenvalues -- 4.44801 4.47308 4.52180 4.62057 4.63235 Alpha virt. eigenvalues -- 4.68526 4.76883 4.84152 4.89783 5.32379 Alpha virt. eigenvalues -- 5.82289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.283251 -0.000072 0.000000 -0.000379 -0.000027 -0.000000 2 F -0.000072 9.123057 0.000000 0.000021 -0.001262 -0.000005 3 F 0.000000 0.000000 9.098707 0.000000 -0.000000 0.000000 4 O -0.000379 0.000021 0.000000 8.231331 -0.002868 0.004175 5 N -0.000027 -0.001262 -0.000000 -0.002868 6.724068 0.287989 6 N -0.000000 -0.000005 0.000000 0.004175 0.287989 6.789692 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077451 -0.067908 8 N -0.084298 -0.000000 0.000000 -0.014390 0.000082 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000198 -0.114781 0.472438 11 C -0.000000 -0.000834 -0.000000 0.000004 0.382112 -0.105609 12 C 0.001347 -0.002255 0.000000 -0.054187 0.255960 -0.052425 13 C 0.000948 0.000469 -0.000033 0.222777 -0.050149 -0.001501 14 C -0.057719 -0.007480 0.000000 -0.049061 0.003595 0.000086 15 C 0.001085 0.000032 -0.000000 -0.006692 -0.000096 0.000000 16 C 0.316882 0.000173 -0.000000 -0.009674 0.000202 -0.000015 17 C 0.316332 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079362 0.000000 0.000000 0.000414 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003703 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000250 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000070 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000210 -0.060726 0.003655 -0.052803 -0.005317 -0.000530 27 C 0.000003 0.003019 -0.039118 -0.009549 0.000659 0.000227 28 C -0.000000 -0.000063 0.285740 0.000837 -0.000023 -0.000009 29 C 0.000000 0.002981 -0.043968 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044541 0.003372 -0.000061 0.000007 0.000004 31 C -0.000034 0.267767 0.000130 0.003241 -0.001527 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005622 -0.048882 33 H -0.000000 0.006116 -0.000000 -0.000002 -0.045522 0.003431 34 H 0.000938 0.000002 -0.000000 0.285307 -0.000333 0.001104 35 H -0.002190 0.013770 -0.000000 0.003609 0.000053 -0.000003 36 H -0.028602 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000043 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000052 -0.000000 0.000000 0.000065 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000964 0.015925 -0.000068 0.000063 42 H -0.000000 -0.000019 -0.001103 0.000000 0.000000 0.000000 43 H 0.000000 -0.000284 -0.000018 0.000000 0.000000 0.000000 44 H 0.000775 0.009936 -0.000000 0.003551 -0.033408 0.003504 45 H -0.000763 0.000188 -0.000000 -0.003920 -0.031793 0.002826 46 H 0.000115 -0.000004 0.000000 0.012805 -0.000001 -0.000000 47 H 0.002409 -0.000001 -0.000000 0.000252 0.000001 0.000000 48 H -0.000242 0.000007 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084298 -0.000000 -0.000000 -0.000000 0.001347 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000834 -0.002255 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014390 -0.000000 0.000198 0.000004 -0.054187 5 N -0.077451 0.000082 0.000000 -0.114781 0.382112 0.255960 6 N -0.067908 -0.000017 -0.000000 0.472438 -0.105609 -0.052425 7 N 6.757971 0.000000 0.000000 0.458796 0.508508 0.006175 8 N 0.000000 6.954467 -0.000000 -0.000000 -0.000001 -0.008062 9 N 0.000000 -0.000000 6.713258 -0.000000 -0.000000 0.000000 10 C 0.458796 -0.000000 -0.000000 4.687629 -0.123603 0.008280 11 C 0.508508 -0.000001 -0.000000 -0.123603 4.690169 -0.035486 12 C 0.006175 -0.008062 0.000000 0.008280 -0.035486 5.011310 13 C -0.000009 -0.000861 -0.000000 0.000408 -0.004993 0.331254 14 C -0.000000 -0.063855 0.000000 0.000010 0.000076 -0.065939 15 C 0.000000 -0.005743 -0.000000 -0.000000 -0.000000 0.005460 16 C -0.000000 0.412876 0.000000 0.000000 -0.000010 -0.008583 17 C -0.000000 -0.104843 -0.000000 0.000000 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-0.000055 -0.000032 35 H 0.000006 0.001649 0.000062 0.005027 -0.003223 -0.003479 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000107 0.000004 -0.000001 42 H -0.005450 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537301 0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000000 0.537403 -0.019627 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.019627 0.537732 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.563861 -0.026827 -0.026343 47 H -0.000000 -0.000007 0.000000 -0.026827 0.564575 -0.025812 48 H -0.000001 -0.000009 -0.000002 -0.026343 -0.025812 0.562861 Mulliken charges: 1 1 S 0.325762 2 F -0.309998 3 F -0.306397 4 O -0.580754 5 N -0.295747 6 N -0.288690 7 N -0.515291 8 N -0.515498 9 N -0.519502 10 C 0.201684 11 C 0.289067 12 C -0.058832 13 C 0.219628 14 C -0.138757 15 C -0.320616 16 C 0.060550 17 C -0.360741 18 C 0.256633 19 C 0.260302 20 C 0.067561 21 C -0.130781 22 C -0.091786 23 C 0.044617 24 C -0.087361 25 C -0.123211 26 C -0.015351 27 C -0.155531 28 C 0.345393 29 C -0.155764 30 C -0.149345 31 C 0.312987 32 H 0.141163 33 H 0.164830 34 H 0.339678 35 H 0.147700 36 H 0.185962 37 H 0.138333 38 H 0.149869 39 H 0.148878 40 H 0.143854 41 H 0.152967 42 H 0.147989 43 H 0.151689 44 H 0.161625 45 H 0.161787 46 H 0.133267 47 H 0.133126 48 H 0.133048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325762 2 F -0.309998 3 F -0.306397 4 O -0.241076 5 N -0.295747 6 N -0.288690 7 N -0.515291 8 N -0.515498 9 N -0.519502 10 C 0.342847 11 C 0.453898 12 C 0.264581 13 C 0.219628 14 C 0.008943 15 C 0.078825 16 C 0.060550 17 C -0.174778 18 C 0.256633 19 C 0.260302 20 C 0.067561 21 C 0.007552 22 C 0.058084 23 C 0.044617 24 C 0.061517 25 C 0.020643 26 C -0.015351 27 C -0.002564 28 C 0.345393 29 C -0.007776 30 C 0.002344 31 C 0.312987 Electronic spatial extent (au): = 100057.1080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7673 Y= 0.7307 Z= -2.2548 Tot= 11.0251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.2394 YY= -196.7544 ZZ= -223.1734 XY= -87.3111 XZ= -81.9713 YZ= 5.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4830 YY= 7.9680 ZZ= -18.4510 XY= -87.3111 XZ= -81.9713 YZ= 5.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.8112 YYY= -5152.9705 ZZZ= -3808.4367 XYY= -907.1843 XXY= -1607.3627 XXZ= -1169.2744 XZZ= -922.0656 YZZ= -1422.6376 YYZ= -1072.5315 XYZ= -505.3029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3584.4484 YYYY= -95420.2353 ZZZZ= -57927.4936 XXXY= -1843.6103 XXXZ= -2402.5426 YYYX= -10670.2128 YYYZ= -25720.2836 ZZZX= -11424.5579 ZZZY= -22398.5477 XXYY= -15326.4729 XXZZ= -10418.5235 YYZZ= -20292.3270 XXYZ= -8065.8080 YYXZ= -4452.2511 ZZXY= -4908.2900 N-N= 3.133271625043D+03 E-N=-1.047005992666D+04 KE= 1.783987960492D+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 0.000930629 -0.000661529 0.000658477 2 9 0.001614594 -0.000737810 -0.000963039 3 9 0.002742027 -0.001087353 -0.001720552 4 8 0.003567305 0.000343169 0.000573532 5 7 0.000105062 0.002498004 -0.001895394 6 7 -0.000018814 0.001611610 -0.001349182 7 7 0.003199402 0.000340901 0.000417134 8 7 0.002059202 -0.000103363 -0.000841132 9 7 0.001240076 -0.000750741 0.001097792 10 6 0.003230355 0.000590865 0.000582267 11 6 -0.004607720 -0.003965998 0.001260967 12 6 -0.002868370 -0.001452240 0.000439879 13 6 -0.002457838 0.000587316 -0.000937401 14 6 -0.000053512 0.000528799 0.000078918 15 6 0.000263581 0.000246808 -0.000201941 16 6 -0.001778734 0.000536990 0.000749556 17 6 -0.000224349 0.000007213 -0.000256564 18 6 -0.000257642 0.000392415 -0.000213539 19 6 -0.001811473 0.001164142 -0.001803939 20 6 -0.000404079 0.000110436 -0.000337666 21 6 -0.000877321 0.000531817 0.000936429 22 6 -0.000243118 -0.000045744 0.001554727 23 6 -0.000238223 0.000155149 -0.000124153 24 6 0.001595169 -0.000665211 -0.000861799 25 6 0.000560427 -0.000202801 -0.000318508 26 6 -0.000069084 0.000058608 0.000665629 27 6 0.000682591 0.000211072 -0.000401763 28 6 -0.003235430 0.001095207 0.002191711 29 6 0.000592590 -0.000041794 -0.000493498 30 6 -0.000210376 0.000328397 -0.000094092 31 6 -0.001457454 0.000631642 0.000847303 32 1 0.000439130 0.000099836 0.000094291 33 1 -0.000064904 -0.000098388 0.000337047 34 1 -0.001573897 -0.001495346 0.001032726 35 1 0.000364126 -0.000485680 0.000138359 36 1 -0.000350125 0.000262788 0.000091352 37 1 0.000257135 -0.000385485 0.000087504 38 1 -0.000555831 0.000269677 -0.000157550 39 1 -0.000141100 0.000059021 -0.000469411 40 1 0.000357740 -0.000259331 0.000136831 41 1 -0.000121868 -0.000304490 -0.000495963 42 1 -0.000396348 0.000158484 -0.000060147 43 1 0.000174194 -0.000098073 -0.000221055 44 1 0.000629463 -0.000198232 0.000356356 45 1 -0.000500145 0.000295083 -0.000146912 46 1 -0.000053561 -0.000437115 0.000108002 47 1 0.000223980 0.000425355 0.000062196 48 1 -0.000257464 -0.000064080 -0.000133784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004607720 RMS 0.001131500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785701 RMS 0.000720993 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00382 0.00542 0.00780 Eigenvalues --- 0.01189 0.01215 0.01307 0.01524 0.01683 Eigenvalues --- 0.01717 0.01717 0.01745 0.01758 0.01845 Eigenvalues --- 0.02048 0.02124 0.02125 0.02186 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02231 0.02256 Eigenvalues --- 0.02263 0.02263 0.02279 0.02286 0.02294 Eigenvalues --- 0.02297 0.02305 0.02318 0.02320 0.02392 Eigenvalues --- 0.02489 0.02549 0.02585 0.04111 0.04221 Eigenvalues --- 0.04694 0.05039 0.05429 0.05623 0.05725 Eigenvalues --- 0.05825 0.05988 0.07246 0.09613 0.12912 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16187 Eigenvalues --- 0.16566 0.17418 0.17761 0.22000 0.22044 Eigenvalues --- 0.22382 0.22967 0.23132 0.23502 0.23683 Eigenvalues --- 0.23964 0.24000 0.24605 0.24924 0.24993 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26682 0.27896 0.29517 Eigenvalues --- 0.30662 0.31322 0.32489 0.33537 0.34755 Eigenvalues --- 0.34952 0.34982 0.35052 0.35068 0.35118 Eigenvalues --- 0.35837 0.35947 0.35952 0.35996 0.36003 Eigenvalues --- 0.36039 0.36219 0.36220 0.36288 0.36368 Eigenvalues --- 0.36482 0.39865 0.41258 0.42176 0.42899 Eigenvalues --- 0.43432 0.43834 0.45514 0.46042 0.46092 Eigenvalues --- 0.47220 0.47309 0.47455 0.47802 0.47935 Eigenvalues --- 0.48452 0.48781 0.48910 0.49537 0.52339 Eigenvalues --- 0.53316 0.53558 0.54620 0.57326 0.59082 Eigenvalues --- 0.62584 0.64326 1.28692 RFO step: Lambda=-7.33459846D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06169063 RMS(Int)= 0.00053871 Iteration 2 RMS(Cart)= 0.00123938 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00054 0.00000 -0.00171 -0.00171 3.27618 R2 3.23835 -0.00094 0.00000 -0.00285 -0.00285 3.23550 R3 2.56660 -0.00201 0.00000 -0.00376 -0.00376 2.56284 R4 2.53121 0.00340 0.00000 0.00592 0.00592 2.53714 R5 2.64683 0.00252 0.00000 0.00552 0.00552 2.65235 R6 1.83137 0.00175 0.00000 0.00326 0.00326 1.83463 R7 2.54717 0.00179 0.00000 0.00292 0.00292 2.55009 R8 2.54392 -0.00309 0.00000 -0.00574 -0.00574 2.53818 R9 2.71738 0.00247 0.00000 0.00617 0.00617 2.72355 R10 2.49112 0.00039 0.00000 0.00067 0.00067 2.49179 R11 2.56333 -0.00011 0.00000 0.00011 0.00012 2.56344 R12 2.48332 0.00479 0.00000 0.00767 0.00767 2.49099 R13 2.45687 0.00056 0.00000 0.00087 0.00087 2.45774 R14 2.60013 0.00025 0.00000 0.00058 0.00058 2.60072 R15 2.18950 0.00182 0.00000 0.00141 0.00141 2.19091 R16 2.03510 0.00046 0.00000 0.00125 0.00125 2.03635 R17 2.03633 -0.00012 0.00000 -0.00032 -0.00032 2.03601 R18 2.92365 -0.00015 0.00000 -0.00052 -0.00052 2.92313 R19 2.05484 -0.00066 0.00000 -0.00188 -0.00188 2.05296 R20 2.05564 -0.00031 0.00000 -0.00087 -0.00087 2.05477 R21 2.95115 -0.00087 0.00000 -0.00324 -0.00324 2.94791 R22 2.86662 0.00079 0.00000 0.00258 0.00258 2.86920 R23 2.88938 -0.00004 0.00000 -0.00012 -0.00012 2.88925 R24 2.83258 -0.00020 0.00000 -0.00061 -0.00061 2.83197 R25 2.06074 -0.00060 0.00000 -0.00173 -0.00173 2.05901 R26 2.05591 0.00023 0.00000 0.00065 0.00065 2.05656 R27 2.05753 -0.00041 0.00000 -0.00117 -0.00117 2.05636 R28 2.05704 0.00010 0.00000 0.00027 0.00027 2.05731 R29 2.58322 0.00025 0.00000 0.00048 0.00048 2.58370 R30 2.03334 0.00022 0.00000 0.00060 0.00060 2.03394 R31 2.77040 -0.00031 0.00000 -0.00087 -0.00087 2.76953 R32 2.69879 -0.00099 0.00000 -0.00239 -0.00239 2.69639 R33 2.64111 0.00102 0.00000 0.00220 0.00220 2.64331 R34 2.64014 0.00124 0.00000 0.00266 0.00266 2.64280 R35 2.61006 -0.00023 0.00000 -0.00046 -0.00046 2.60959 R36 2.04337 -0.00034 0.00000 -0.00096 -0.00096 2.04241 R37 2.64153 0.00112 0.00000 0.00245 0.00245 2.64398 R38 2.04157 -0.00006 0.00000 -0.00017 -0.00017 2.04141 R39 2.63946 0.00092 0.00000 0.00201 0.00201 2.64147 R40 2.61238 -0.00042 0.00000 -0.00087 -0.00087 2.61151 R41 2.04165 0.00003 0.00000 0.00007 0.00007 2.04172 R42 2.04076 -0.00008 0.00000 -0.00021 -0.00021 2.04055 R43 2.62798 0.00078 0.00000 0.00167 0.00167 2.62965 R44 2.62573 0.00032 0.00000 0.00073 0.00073 2.62646 R45 2.61305 -0.00003 0.00000 -0.00009 -0.00009 2.61295 R46 2.03738 -0.00007 0.00000 -0.00019 -0.00019 2.03719 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00001 0.00000 -0.00005 -0.00006 2.62197 R49 2.04021 0.00007 0.00000 0.00019 0.00019 2.04040 R50 2.60774 0.00051 0.00000 0.00106 0.00105 2.60879 R51 2.04088 -0.00011 0.00000 -0.00031 -0.00031 2.04058 A1 1.56068 0.00014 0.00000 0.00017 0.00017 1.56085 A2 1.86474 -0.00141 0.00000 -0.00879 -0.00879 1.85595 A3 1.91596 -0.00066 0.00000 -0.00348 -0.00348 1.91248 A4 2.11967 0.00148 0.00000 0.00628 0.00628 2.12595 A5 2.24492 -0.00082 0.00000 -0.00291 -0.00291 2.24201 A6 1.78092 0.00243 0.00000 0.00917 0.00917 1.79009 A7 1.78368 0.00100 0.00000 0.00576 0.00576 1.78944 A8 1.95956 -0.00110 0.00000 -0.00402 -0.00401 1.95555 A9 2.01601 -0.00248 0.00000 -0.01027 -0.01027 2.00575 A10 2.11951 0.00126 0.00000 0.00529 0.00529 2.12480 A11 2.14763 0.00121 0.00000 0.00498 0.00498 2.15261 A12 1.92816 -0.00029 0.00000 -0.00118 -0.00118 1.92698 A13 2.13674 -0.00009 0.00000 -0.00090 -0.00090 2.13584 A14 2.21824 0.00038 0.00000 0.00204 0.00204 2.22028 A15 1.97405 -0.00121 0.00000 -0.00519 -0.00518 1.96886 A16 1.88671 0.00008 0.00000 -0.00138 -0.00137 1.88534 A17 1.87851 0.00061 0.00000 0.00405 0.00405 1.88256 A18 1.92570 0.00072 0.00000 0.00417 0.00416 1.92986 A19 1.89643 0.00021 0.00000 0.00128 0.00129 1.89772 A20 1.90079 -0.00041 0.00000 -0.00296 -0.00296 1.89783 A21 1.92038 -0.00032 0.00000 -0.00620 -0.00623 1.91415 A22 1.92719 -0.00044 0.00000 -0.00516 -0.00521 1.92197 A23 1.86251 0.00058 0.00000 0.00764 0.00765 1.87016 A24 1.90328 -0.00006 0.00000 -0.00313 -0.00316 1.90012 A25 1.93791 -0.00021 0.00000 0.00075 0.00076 1.93867 A26 1.91250 0.00045 0.00000 0.00628 0.00629 1.91878 A27 1.93822 0.00053 0.00000 0.00077 0.00075 1.93896 A28 1.91928 -0.00136 0.00000 -0.01071 -0.01071 1.90857 A29 1.87950 0.00043 0.00000 0.00562 0.00563 1.88513 A30 1.91685 0.00046 0.00000 0.00008 0.00006 1.91690 A31 1.91403 -0.00048 0.00000 -0.00042 -0.00043 1.91360 A32 1.89514 0.00041 0.00000 0.00487 0.00488 1.90002 A33 1.91373 0.00042 0.00000 0.00348 0.00347 1.91720 A34 1.93112 -0.00054 0.00000 -0.00471 -0.00471 1.92641 A35 1.92708 0.00020 0.00000 0.00170 0.00170 1.92878 A36 1.90100 -0.00005 0.00000 -0.00129 -0.00128 1.89971 A37 1.89441 -0.00002 0.00000 0.00254 0.00253 1.89694 A38 1.89587 -0.00001 0.00000 -0.00168 -0.00168 1.89419 A39 1.98504 0.00057 0.00000 0.00235 0.00235 1.98738 A40 2.14216 0.00127 0.00000 0.00504 0.00503 2.14719 A41 2.15597 -0.00184 0.00000 -0.00735 -0.00736 2.14861 A42 1.92917 -0.00014 0.00000 -0.00077 -0.00077 1.92839 A43 2.11098 -0.00029 0.00000 -0.00178 -0.00178 2.10920 A44 2.24270 0.00043 0.00000 0.00267 0.00267 2.24536 A45 1.99028 0.00054 0.00000 0.00227 0.00227 1.99254 A46 2.08533 -0.00014 0.00000 -0.00063 -0.00063 2.08469 A47 2.20752 -0.00039 0.00000 -0.00163 -0.00163 2.20589 A48 2.11673 -0.00048 0.00000 -0.00194 -0.00194 2.11479 A49 2.09139 -0.00009 0.00000 -0.00042 -0.00042 2.09098 A50 2.07506 0.00057 0.00000 0.00236 0.00236 2.07742 A51 2.10858 -0.00032 0.00000 -0.00124 -0.00125 2.10734 A52 2.09496 0.00042 0.00000 0.00229 0.00229 2.09725 A53 2.07946 -0.00011 0.00000 -0.00099 -0.00099 2.07847 A54 2.09217 -0.00062 0.00000 -0.00257 -0.00257 2.08960 A55 2.10305 -0.00033 0.00000 -0.00272 -0.00273 2.10033 A56 2.08792 0.00096 0.00000 0.00530 0.00530 2.09322 A57 2.09470 -0.00039 0.00000 -0.00167 -0.00167 2.09303 A58 2.09839 -0.00084 0.00000 -0.00344 -0.00344 2.09495 A59 2.09010 0.00123 0.00000 0.00511 0.00511 2.09521 A60 2.09331 -0.00087 0.00000 -0.00379 -0.00379 2.08952 A61 2.08816 0.00093 0.00000 0.00499 0.00499 2.09315 A62 2.10172 -0.00006 0.00000 -0.00121 -0.00121 2.10051 A63 2.10710 0.00001 0.00000 0.00015 0.00015 2.10725 A64 2.07833 0.00046 0.00000 0.00281 0.00281 2.08115 A65 2.09773 -0.00047 0.00000 -0.00296 -0.00296 2.09477 A66 2.10060 0.00089 0.00000 0.00348 0.00347 2.10408 A67 2.13658 -0.00023 0.00000 -0.00101 -0.00101 2.13557 A68 2.04600 -0.00066 0.00000 -0.00247 -0.00247 2.04353 A69 2.09019 0.00008 0.00000 0.00039 0.00038 2.09057 A70 2.08740 0.00035 0.00000 0.00223 0.00221 2.08961 A71 2.10555 -0.00042 0.00000 -0.00253 -0.00255 2.10300 A72 2.07184 -0.00056 0.00000 -0.00219 -0.00219 2.06965 A73 2.07432 0.00007 0.00000 0.00036 0.00036 2.07468 A74 2.13702 0.00049 0.00000 0.00183 0.00184 2.13885 A75 2.06503 -0.00034 0.00000 -0.00166 -0.00166 2.06337 A76 2.09480 0.00059 0.00000 0.00344 0.00344 2.09823 A77 2.12333 -0.00025 0.00000 -0.00175 -0.00176 2.12157 A78 2.07739 0.00004 0.00000 0.00021 0.00021 2.07760 A79 2.12432 -0.00030 0.00000 -0.00183 -0.00183 2.12249 A80 2.08146 0.00026 0.00000 0.00163 0.00163 2.08309 A81 2.07659 -0.00047 0.00000 -0.00199 -0.00199 2.07459 A82 2.05562 0.00008 0.00000 0.00022 0.00022 2.05584 A83 2.15071 0.00039 0.00000 0.00171 0.00171 2.15242 A84 3.13958 0.00013 0.00000 0.00702 0.00702 3.14660 A85 3.14421 -0.00013 0.00000 -0.00734 -0.00734 3.13687 D1 -0.00065 -0.00002 0.00000 -0.00179 -0.00179 -0.00244 D2 3.13545 0.00007 0.00000 0.00496 0.00499 3.14044 D3 0.00628 0.00002 0.00000 0.00127 0.00127 0.00756 D4 -3.10944 -0.00010 0.00000 -0.00353 -0.00352 -3.11296 D5 1.14841 0.00069 0.00000 0.04407 0.04409 1.19250 D6 -0.95341 0.00125 0.00000 0.05528 0.05526 -0.89815 D7 -3.03071 0.00061 0.00000 0.04606 0.04605 -2.98465 D8 0.00644 0.00002 0.00000 0.00083 0.00084 0.00728 D9 3.07641 -0.00005 0.00000 -0.00084 -0.00084 3.07557 D10 -0.00874 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-0.00077 0.00956 D29 3.14081 0.00000 0.00000 -0.00001 -0.00000 3.14080 D30 1.20655 0.00060 0.00000 0.03894 0.03894 1.24549 D31 -2.96044 -0.00017 0.00000 0.02670 0.02671 -2.93373 D32 -0.85144 0.00022 0.00000 0.03294 0.03294 -0.81851 D33 -2.96093 0.00039 0.00000 0.03659 0.03658 -2.92435 D34 -0.84474 -0.00039 0.00000 0.02435 0.02435 -0.82039 D35 1.26426 0.00000 0.00000 0.03058 0.03058 1.29484 D36 -0.87818 0.00045 0.00000 0.03624 0.03624 -0.84194 D37 1.23800 -0.00032 0.00000 0.02400 0.02401 1.26202 D38 -2.93618 0.00007 0.00000 0.03024 0.03024 -2.90594 D39 -0.96035 -0.00061 0.00000 -0.04905 -0.04904 -1.00939 D40 1.16495 -0.00060 0.00000 -0.05569 -0.05567 1.10927 D41 -3.05618 -0.00061 0.00000 -0.05253 -0.05253 -3.10870 D42 -3.07239 0.00009 0.00000 -0.03613 -0.03613 -3.10853 D43 -0.94709 0.00010 0.00000 -0.04277 -0.04277 -0.98986 D44 1.11497 0.00009 0.00000 -0.03961 -0.03962 1.07535 D45 1.08631 0.00010 0.00000 -0.03900 -0.03900 1.04731 D46 -3.07157 0.00012 0.00000 -0.04564 -0.04564 -3.11721 D47 -1.00951 0.00010 0.00000 -0.04248 -0.04249 -1.05200 D48 0.06410 0.00025 0.00000 0.02968 0.02969 0.09379 D49 -3.07967 0.00021 0.00000 0.02713 0.02714 -3.05253 D50 2.15691 0.00011 0.00000 0.02729 0.02729 2.18420 D51 -0.98687 0.00007 0.00000 0.02475 0.02474 -0.96212 D52 -2.02273 0.00020 0.00000 0.02798 0.02797 -1.99475 D53 1.11669 0.00016 0.00000 0.02544 0.02542 1.14211 D54 1.01117 -0.00034 0.00000 0.00268 0.00268 1.01385 D55 3.10837 -0.00048 0.00000 0.00034 0.00034 3.10870 D56 -1.07535 -0.00071 0.00000 -0.00372 -0.00372 -1.07907 D57 -1.11555 0.00071 0.00000 0.01561 0.01562 -1.09993 D58 0.98165 0.00057 0.00000 0.01327 0.01328 0.99492 D59 3.08112 0.00034 0.00000 0.00922 0.00922 3.09034 D60 3.08635 0.00022 0.00000 0.00985 0.00985 3.09620 D61 -1.09964 0.00008 0.00000 0.00751 0.00751 -1.09213 D62 0.99983 -0.00015 0.00000 0.00346 0.00345 1.00329 D63 2.30278 0.00009 0.00000 0.02010 0.02010 2.32288 D64 -0.84485 0.00020 0.00000 0.02755 0.02754 -0.81732 D65 -1.84243 0.00017 0.00000 0.01406 0.01407 -1.82835 D66 1.29313 0.00027 0.00000 0.02151 0.02151 1.31464 D67 0.25040 0.00011 0.00000 0.01657 0.01657 0.26698 D68 -2.89723 0.00021 0.00000 0.02401 0.02402 -2.87321 D69 -0.01062 -0.00002 0.00000 -0.00060 -0.00060 -0.01122 D70 -3.14018 -0.00003 0.00000 -0.00144 -0.00144 3.14157 D71 3.10262 0.00009 0.00000 0.00457 0.00457 3.10720 D72 -0.02694 0.00009 0.00000 0.00373 0.00373 -0.02320 D73 2.88011 0.00010 0.00000 0.00824 0.00824 2.88835 D74 -0.26209 0.00012 0.00000 0.00903 0.00903 -0.25306 D75 -0.27411 0.00012 0.00000 0.00914 0.00913 -0.26497 D76 2.86688 0.00013 0.00000 0.00993 0.00993 2.87680 D77 3.13005 0.00005 0.00000 0.00221 0.00221 3.13226 D78 -0.03216 0.00012 0.00000 0.00543 0.00544 -0.02673 D79 -0.01094 0.00003 0.00000 0.00142 0.00142 -0.00952 D80 3.11003 0.00010 0.00000 0.00465 0.00465 3.11468 D81 -3.13320 -0.00006 0.00000 -0.00265 -0.00265 -3.13585 D82 0.00074 -0.00005 0.00000 -0.00231 -0.00231 -0.00158 D83 0.00780 -0.00004 0.00000 -0.00188 -0.00188 0.00592 D84 -3.14145 -0.00004 0.00000 -0.00154 -0.00154 3.14019 D85 0.00616 0.00001 0.00000 0.00034 0.00034 0.00649 D86 3.13793 0.00003 0.00000 0.00115 0.00114 3.13908 D87 -3.11500 -0.00007 0.00000 -0.00290 -0.00290 -3.11789 D88 0.01678 -0.00005 0.00000 -0.00209 -0.00209 0.01469 D89 3.14086 -0.00004 0.00000 -0.00161 -0.00161 3.13926 D90 0.00188 -0.00004 0.00000 -0.00168 -0.00168 0.00020 D91 0.00900 -0.00005 0.00000 -0.00237 -0.00237 0.00663 D92 -3.12998 -0.00005 0.00000 -0.00244 -0.00244 -3.13242 D93 3.13923 0.00003 0.00000 0.00116 0.00116 3.14039 D94 0.00003 0.00005 0.00000 0.00213 0.00213 0.00216 D95 -0.00497 0.00003 0.00000 0.00123 0.00123 -0.00374 D96 3.13901 0.00005 0.00000 0.00220 0.00220 3.14121 D97 0.00007 0.00001 0.00000 0.00056 0.00056 0.00063 D98 -3.13378 0.00000 0.00000 0.00019 0.00019 -3.13359 D99 3.13925 -0.00001 0.00000 -0.00041 -0.00041 3.13885 D100 0.00540 -0.00002 0.00000 -0.00077 -0.00077 0.00463 D101 3.13456 -0.00004 0.00000 -0.00191 -0.00191 3.13265 D102 -0.01707 0.00017 0.00000 0.00693 0.00694 -0.01013 D103 -0.00496 0.00000 0.00000 0.00051 0.00051 -0.00445 D104 3.12660 0.00021 0.00000 0.00934 0.00935 3.13595 D105 0.03258 0.00007 0.00000 0.00347 0.00346 0.03605 D106 -3.13462 0.00001 0.00000 0.00076 0.00076 -3.13386 D107 -3.11112 0.00003 0.00000 0.00100 0.00100 -3.11012 D108 0.00486 -0.00003 0.00000 -0.00170 -0.00170 0.00316 D109 -3.13947 -0.00003 0.00000 -0.00125 -0.00125 -3.14072 D110 -0.00047 0.00003 0.00000 0.00106 0.00106 0.00059 D111 0.01227 -0.00024 0.00000 -0.01021 -0.01019 0.00207 D112 -3.13192 -0.00018 0.00000 -0.00790 -0.00789 -3.13980 D113 -3.13798 0.00003 0.00000 0.00085 0.00085 -3.13712 D114 -0.00493 0.00009 0.00000 0.00374 0.00374 -0.00119 D115 0.00621 -0.00003 0.00000 -0.00146 -0.00146 0.00475 D116 3.13925 0.00003 0.00000 0.00143 0.00143 3.14068 D117 -0.00627 0.00000 0.00000 0.00029 0.00029 -0.00598 D118 3.12993 0.00004 0.00000 0.00174 0.00174 3.13167 D119 -3.13916 -0.00006 0.00000 -0.00268 -0.00267 3.14135 D120 -0.00296 -0.00003 0.00000 -0.00122 -0.00122 -0.00418 D121 3.11709 -0.00004 0.00000 -0.00139 -0.00139 3.11569 D122 0.00082 0.00003 0.00000 0.00131 0.00131 0.00213 D123 -0.01925 -0.00007 0.00000 -0.00280 -0.00280 -0.02206 D124 -3.13552 -0.00000 0.00000 -0.00009 -0.00009 -3.13561 Item Value Threshold Converged? Maximum Force 0.004786 0.000002 NO RMS Force 0.000721 0.000001 NO Maximum Displacement 0.256190 0.000006 NO RMS Displacement 0.061656 0.000004 NO Predicted change in Energy=-3.837014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.929927 8.050084 6.703263 2 9 0 -1.680928 11.063896 3.013323 3 9 0 2.348310 9.126494 -0.032487 4 8 0 1.135296 8.317412 4.531316 5 7 0 1.048045 11.285219 5.000623 6 7 0 2.313674 11.080778 5.421810 7 7 0 2.178923 12.985390 4.221588 8 7 0 -0.487457 7.332280 6.500766 9 7 0 3.630989 4.049743 11.985105 10 6 0 2.951121 12.126426 4.932943 11 6 0 0.989991 12.419562 4.283730 12 6 0 0.001596 10.324834 5.245130 13 6 0 0.032069 9.139023 4.252317 14 6 0 -1.291937 8.326691 4.395899 15 6 0 -1.295572 7.111822 3.467622 16 6 0 -1.449065 7.880445 5.817877 17 6 0 -2.179451 7.329693 8.063150 18 6 0 -0.878437 7.017107 7.782108 19 6 0 2.861854 4.552434 11.278073 20 6 0 0.081483 6.389215 8.694365 21 6 0 -0.162477 6.325449 10.070229 22 6 0 0.743023 5.721993 10.920464 23 6 0 1.921988 5.174408 10.402995 24 6 0 2.180382 5.239180 9.030810 25 6 0 1.264994 5.841786 8.188949 26 6 0 0.187498 9.627336 2.823097 27 6 0 1.221813 9.153091 2.022037 28 6 0 1.342071 9.600680 0.719307 29 6 0 0.467094 10.515499 0.163347 30 6 0 -0.564662 11.000796 0.953972 31 6 0 -0.682000 10.549978 2.253516 32 1 0 4.004839 12.277341 5.100587 33 1 0 0.072411 12.782082 3.850788 34 1 0 0.953909 7.898221 5.388004 35 1 0 -2.120970 8.985735 4.139856 36 1 0 -2.730269 7.160124 8.972161 37 1 0 -1.059314 6.764622 10.483673 38 1 0 0.549156 5.678445 11.982298 39 1 0 3.091567 4.816017 8.633308 40 1 0 1.456221 5.887950 7.127208 41 1 0 1.924179 8.440013 2.422494 42 1 0 0.596771 10.839999 -0.858273 43 1 0 -1.273640 11.723508 0.578387 44 1 0 -0.950934 10.844341 5.190179 45 1 0 0.131585 9.939400 6.253517 46 1 0 -0.442141 6.474243 3.690127 47 1 0 -2.209020 6.535705 3.601166 48 1 0 -1.234012 7.426522 2.427235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925313 0.000000 3 F 8.624893 5.409736 0.000000 4 O 4.616802 4.216467 4.791066 0.000000 5 N 5.402716 3.383140 5.628764 3.005951 0.000000 6 N 6.190524 4.664541 5.793944 3.133329 1.349449 7 N 7.524381 4.477778 5.746035 4.793236 2.185489 8 N 2.553803 5.245149 7.344670 2.735425 4.498214 9 N 9.324496 12.566132 13.108821 8.944297 10.383001 10 C 7.371385 5.125405 5.832535 4.238763 2.081804 11 C 6.349191 3.253547 5.596344 4.112183 1.343145 12 C 3.986787 2.891031 5.898841 2.413411 1.441242 13 C 3.995791 2.859126 4.870798 1.403565 2.489644 14 C 2.843140 3.091136 5.788065 2.431026 3.820222 15 C 3.744439 3.996721 5.439443 2.914449 5.025920 16 C 1.733678 4.248958 7.085157 2.919778 4.300692 17 C 1.712154 6.300281 9.448198 4.943378 5.953318 18 C 2.537629 6.305696 8.713742 4.039005 5.446538 19 C 8.167446 11.460458 12.211246 7.916741 9.382254 20 C 3.973861 7.565247 9.422799 4.707382 6.208770 21 C 4.687175 8.634725 10.780296 6.027577 7.194830 22 C 6.057670 9.845524 11.581654 6.907336 8.129394 23 C 6.745267 10.113077 11.166917 6.706264 8.203135 24 C 6.279643 9.222102 9.863202 5.550960 7.353854 25 C 4.968019 7.920605 8.919354 4.418577 6.312167 26 C 5.221279 2.364510 3.615842 2.352070 2.868926 27 C 6.353538 3.613825 2.343240 2.646190 3.667170 28 C 7.514122 4.067190 1.342596 4.027523 4.610183 29 C 7.771005 3.610693 2.346627 4.935305 4.932465 30 C 6.881535 2.343279 3.601599 4.784119 4.365444 31 C 5.576996 1.356199 4.053998 3.670870 3.328698 32 H 8.278240 6.177141 6.246629 4.923352 3.120406 33 H 6.288279 2.593783 5.798523 4.639626 2.124755 34 H 4.103310 4.754259 5.730160 0.970844 3.410379 35 H 2.846209 2.404468 6.115777 3.347113 4.008890 36 H 2.445362 7.200576 10.523415 6.000251 6.860406 37 H 4.409434 8.641544 11.303980 6.531311 7.412192 38 H 6.752548 10.696675 12.628581 7.926213 8.968199 39 H 7.102300 9.664208 9.707144 5.736994 7.695646 40 H 4.908447 7.318208 7.908554 3.569865 5.815452 41 H 6.483777 4.497848 2.584197 2.254882 3.938217 42 H 8.797616 4.497477 2.585713 5.975041 5.893092 43 H 7.331536 2.555364 4.498464 5.747183 5.013829 44 H 3.743489 2.306468 6.411883 3.342428 2.055777 45 H 3.625554 3.879246 6.714800 2.569876 2.054476 46 H 4.213235 4.801830 5.355269 2.567718 5.204185 47 H 3.526479 4.596624 6.378470 3.901809 5.926621 48 H 4.642130 3.711297 4.666173 3.291575 5.169106 6 7 8 9 10 6 N 0.000000 7 N 2.255269 0.000000 8 N 4.802262 6.652961 0.000000 9 N 9.708121 11.925874 7.603592 0.000000 10 C 1.318601 1.356515 6.104566 10.743743 0.000000 11 C 2.199933 1.318174 5.742695 11.676469 2.086489 12 C 2.438928 3.587053 3.281948 9.898310 3.470286 13 C 3.216185 4.405050 2.930828 9.932221 4.231866 14 C 4.651658 5.812120 2.463028 10.006175 5.721009 15 C 5.709477 6.865813 3.146683 10.305088 6.732594 16 C 4.955523 6.463041 1.300582 8.860922 6.178438 17 C 6.421487 8.108017 2.303018 7.739575 7.689578 18 C 5.681021 7.592441 1.376240 6.841444 6.992024 19 C 8.787241 11.017038 6.462823 1.159380 9.880992 20 C 6.140281 8.241026 2.454575 5.375974 7.436309 21 C 7.095934 9.167528 3.722953 4.820371 8.350900 22 C 7.837010 9.984673 4.862184 3.502889 9.041176 23 C 7.736332 9.964299 5.068454 2.586238 8.905681 24 C 6.867817 9.117696 4.230785 3.499555 8.051131 25 C 6.016961 8.222304 2.853527 4.818729 7.276077 26 C 3.658747 4.147056 4.387266 11.265414 4.281881 27 C 4.057905 4.521128 5.127960 11.450371 4.506062 28 C 5.024762 4.941918 6.474417 12.765980 5.169445 29 C 5.601860 5.049756 7.155902 13.840888 5.613779 30 C 5.315335 4.705654 6.650631 13.696953 5.427704 31 C 4.392482 4.241394 5.332032 12.472319 4.781640 32 H 2.096423 2.146612 6.826043 10.734511 1.077591 33 H 3.222702 2.148539 6.085736 12.453287 3.144505 34 H 3.461037 5.361015 1.906847 8.093162 4.698261 35 H 5.069386 5.873074 3.313031 10.908574 6.018225 36 H 7.308754 8.977852 3.341801 7.695317 8.559067 37 H 7.458465 9.402012 4.063594 5.623505 8.697306 38 H 8.679788 10.783145 5.818671 3.485739 9.850853 39 H 7.082801 9.329247 4.867106 3.480330 8.194785 40 H 5.532547 7.703154 2.501280 5.630966 6.779978 41 H 4.015127 4.895108 4.865734 10.659793 4.576746 42 H 6.514996 5.736801 8.224056 14.841375 6.382478 43 H 6.061408 5.175466 7.414549 14.596413 6.080551 44 H 3.281344 3.913856 3.777171 10.645731 4.115330 45 H 2.599229 4.195043 2.690989 8.932245 3.804836 46 H 5.640337 7.038995 2.939043 9.553808 6.708650 47 H 6.665373 7.825433 3.464966 10.515519 7.723784 48 H 5.908227 6.765267 4.142449 11.243832 6.773699 11 12 13 14 15 11 C 0.000000 12 C 2.507807 0.000000 13 C 3.417680 1.546854 0.000000 14 C 4.687363 2.527251 1.559966 0.000000 15 C 5.836261 3.894307 2.547140 1.528927 0.000000 16 C 5.376447 2.899568 2.495748 1.498614 2.477507 17 C 7.087746 4.655006 4.763082 3.902616 4.684825 18 C 6.701954 4.260490 4.217935 3.654094 4.335639 19 C 10.691885 8.825989 8.854701 8.880502 9.210744 20 C 7.526232 5.233804 5.224526 4.910896 5.453190 21 C 8.482332 6.269257 6.465458 6.121982 6.745124 22 C 9.432108 7.344745 7.526336 7.314059 7.850627 23 C 9.529234 7.537797 7.557831 7.506758 7.887057 24 C 8.689630 6.703906 6.531310 6.562935 6.821884 25 C 7.654639 5.509988 5.280998 5.205754 5.519096 26 C 3.251764 2.527312 1.518314 2.520737 2.990438 27 C 3.979803 3.640088 2.527812 3.554870 3.548763 28 C 4.557979 4.775389 3.796233 4.698763 4.550253 29 C 4.569074 5.106619 4.336312 5.079328 5.060657 30 C 3.939179 4.380822 3.834236 4.418895 4.687941 31 C 3.226867 3.076970 2.548704 3.147195 3.697491 32 H 3.126787 4.456359 5.133372 6.645304 7.579151 33 H 1.077410 2.826176 3.665343 4.691386 5.845515 34 H 4.654380 2.610702 1.918115 2.492325 3.060467 35 H 4.635725 2.742281 2.161417 1.089584 2.155164 36 H 7.967647 5.600825 5.815796 4.936785 5.688641 37 H 8.638130 6.422069 6.757122 6.289289 7.028608 38 H 10.242311 8.202328 8.485021 8.243560 8.829343 39 H 9.008293 7.167618 6.873281 7.035309 7.155559 40 H 7.138956 5.034292 4.567569 4.578196 4.739493 41 H 4.491516 3.900788 2.723406 3.774993 3.636369 42 H 5.393499 6.153954 5.415749 6.122929 6.016115 43 H 4.397509 5.035971 4.677841 5.110000 5.442041 44 H 2.658977 1.086379 2.180364 2.661902 4.125248 45 H 3.281482 1.087337 2.157617 2.842181 4.218197 46 H 6.144118 4.176361 2.764413 2.156810 1.088283 47 H 6.731964 4.684757 3.496247 2.163394 1.088178 48 H 5.772626 4.226994 2.804736 2.165479 1.088683 16 17 18 19 20 16 C 0.000000 17 C 2.424467 0.000000 18 C 2.220174 1.367235 0.000000 19 C 7.711901 6.592697 5.682091 0.000000 20 C 3.583368 2.528785 1.465574 4.216607 0.000000 21 C 4.706997 3.017458 2.495293 3.707971 1.398780 22 C 5.958235 4.392015 3.762410 2.446466 2.416265 23 C 6.301583 5.190562 4.255229 1.426871 2.789737 24 C 5.520154 4.930999 3.751886 2.446675 2.416847 25 C 4.140559 3.754184 2.478144 3.708784 1.398507 26 C 3.833885 6.191911 5.704498 10.217310 6.705852 27 C 4.812652 7.168571 6.492449 10.465657 7.311588 28 C 6.061770 8.455207 7.841470 11.801782 8.689311 29 C 6.526016 8.919666 8.490861 12.838620 9.484365 30 C 5.846052 8.162411 7.911490 12.645531 9.033153 31 C 4.518790 6.809144 6.563923 11.400529 7.705802 32 H 7.042178 8.455853 7.662050 9.957005 7.935867 33 H 5.496397 7.248685 7.042324 11.431215 8.020540 34 H 2.441186 4.159035 3.140953 7.037574 3.737679 35 H 2.118697 4.258888 4.322659 9.769178 5.686498 36 H 3.479921 1.076316 2.205892 6.587041 2.928723 37 H 4.813171 2.726343 2.719360 4.571696 2.154988 38 H 6.844105 5.052884 4.633750 2.666909 3.396236 39 H 6.159116 5.867476 4.618471 2.667776 3.396952 40 H 3.758334 4.021532 2.674793 4.581385 2.144097 41 H 4.818767 7.063256 6.213274 9.716676 6.851106 42 H 7.583890 9.981054 9.562788 13.854781 10.551203 43 H 6.500166 8.726269 8.613941 13.528115 9.806127 44 H 3.070312 4.702762 4.622885 9.549235 5.761367 45 H 2.632021 3.927624 3.449135 7.856204 4.308603 46 H 2.742010 4.782611 4.150827 8.496273 5.032277 47 H 2.701789 4.532173 4.413896 9.411803 5.586460 48 H 3.427645 5.715485 5.382260 10.167293 6.487176 21 22 23 24 25 21 C 0.000000 22 C 1.380938 0.000000 23 C 2.404293 1.399136 0.000000 24 C 2.783767 2.422787 1.397804 0.000000 25 C 2.410564 2.783519 2.403963 1.381954 0.000000 26 C 7.971566 9.007090 8.960574 7.858956 6.654604 27 C 8.642060 9.549014 9.303796 8.084580 6.999814 28 C 10.021503 10.930081 10.663114 9.423721 8.362461 29 C 10.774933 11.780042 11.640205 10.459770 9.321508 30 C 10.253134 11.353711 11.376039 10.294017 9.072371 31 C 8.900424 10.022780 10.104035 9.073561 7.822226 32 H 8.802777 9.353235 9.105244 8.265047 7.645986 33 H 8.967984 10.013736 10.209264 9.389970 8.271010 34 H 5.063907 5.948827 5.788477 4.673838 3.488694 35 H 6.788382 8.051777 8.372493 7.513968 6.143640 36 H 2.914788 4.234130 5.256791 5.273324 4.279435 37 H 1.080798 2.127506 3.379860 3.864377 3.394082 38 H 2.140338 1.080265 2.152422 3.400755 3.863755 39 H 3.864186 3.401108 2.151314 1.080432 2.141501 40 H 3.387176 3.863286 3.384799 2.137524 1.079811 41 H 8.204472 8.999903 8.622794 7.347163 6.359033 42 H 11.848619 12.843443 12.675618 11.474796 10.357648 43 H 10.975827 12.126156 12.232158 11.199117 9.947862 44 H 6.697532 7.870458 8.220418 7.481537 6.239271 45 H 5.264447 6.319872 6.567257 5.831208 4.671290 46 H 6.387962 7.365342 7.234728 6.076668 4.853217 47 H 6.788322 7.934028 8.073614 7.101327 5.796382 48 H 7.795890 8.885327 8.868208 7.749177 6.477173 26 27 28 29 30 26 C 0.000000 27 C 1.391550 0.000000 28 C 2.399933 1.382716 0.000000 29 C 2.818027 2.424971 1.382596 0.000000 30 C 2.438394 2.783212 2.377188 1.387488 0.000000 31 C 1.389863 2.372631 2.711425 2.385459 1.380514 32 H 5.175092 5.194579 5.783638 6.324244 6.301137 33 H 3.319913 4.223155 4.641070 4.346308 3.459824 34 H 3.186844 3.602250 4.984553 5.863802 5.620736 35 H 2.733959 3.960727 4.906217 4.985066 4.078287 36 H 7.239578 8.239848 9.521022 9.953737 9.150517 37 H 8.272490 9.083369 10.447617 11.086394 10.440548 38 H 9.980756 10.570356 11.952724 12.770725 12.296015 39 H 8.083375 8.124967 9.411968 10.540977 10.516259 40 H 5.841065 6.064558 7.406658 8.419498 8.266439 41 H 2.141559 1.078037 2.141691 3.396245 3.861152 42 H 3.897504 3.395957 2.140127 1.079733 2.158475 43 H 3.401115 3.862442 3.371677 2.159097 1.079827 44 H 2.894858 4.197413 5.176220 5.233352 4.256657 45 H 3.445039 4.439854 5.675164 6.126551 5.449449 46 H 3.330192 3.567560 4.667310 5.440279 5.290674 47 H 3.988343 4.595103 5.505400 5.900759 5.445052 48 H 2.649713 3.029241 3.778912 4.190552 3.923515 31 32 33 34 35 31 C 0.000000 32 H 5.749440 0.000000 33 H 2.846525 4.157013 0.000000 34 H 4.419619 5.344856 5.195400 0.000000 35 H 2.841790 7.020201 4.393943 3.492197 0.000000 36 H 7.799148 9.302509 8.104930 5.192700 5.201468 37 H 9.066795 9.220267 9.026948 5.594993 6.804738 38 H 10.949739 10.141259 10.807886 6.969644 8.920293 39 H 9.371225 8.305754 9.769647 4.959996 8.046626 40 H 7.075265 7.171260 7.757508 2.705242 5.596145 41 H 3.357480 5.121173 4.931798 3.166893 4.428360 42 H 3.376773 7.013479 5.120732 6.913580 5.983787 43 H 2.129147 6.972759 3.693378 6.536606 4.571371 44 H 2.963606 5.159574 2.568277 3.513856 2.434456 45 H 4.127316 4.668760 3.722560 2.364687 3.232807 46 H 4.328163 7.445870 6.330830 2.619056 3.054229 47 H 4.501371 8.592247 6.654658 3.879866 2.510097 48 H 3.176613 7.623833 5.693441 3.711557 2.480103 36 37 38 39 40 36 H 0.000000 37 H 2.287614 0.000000 38 H 4.691580 2.452108 0.000000 39 H 6.285175 4.944767 4.292246 0.000000 40 H 4.748576 4.285128 4.943537 2.468144 0.000000 41 H 8.136346 8.757326 10.045238 7.284940 5.372741 42 H 11.011272 12.165157 13.839226 11.515315 9.435537 43 H 9.664454 11.079313 13.035128 11.473893 9.186563 44 H 5.571613 6.684080 8.664273 8.033532 5.840572 45 H 4.827588 5.421409 7.151855 6.377614 4.351120 46 H 5.797055 6.827700 8.389045 6.298559 3.970018 47 H 5.432236 6.981628 8.864863 7.508395 5.127041 48 H 6.719064 8.085470 9.875966 8.002544 5.629770 41 42 43 44 45 41 H 0.000000 42 H 4.276140 0.000000 43 H 4.940457 2.518535 0.000000 44 H 4.659092 6.243330 4.705921 0.000000 45 H 4.487571 7.183664 6.112675 1.766763 0.000000 46 H 3.327253 6.389609 6.158660 4.648309 4.348269 47 H 4.700956 6.803382 6.076630 4.761521 4.909027 48 H 3.316829 5.079188 4.678023 4.404030 4.777013 46 47 48 46 H 0.000000 47 H 1.770185 0.000000 48 H 1.768839 1.767006 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368946 0.0710039 0.0661787 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.4413028644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3137.4013930242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.027680 -0.015581 0.018022 Rot= 1.000000 0.000475 0.000142 -0.000517 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1816. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2795 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2784 1530. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.55980448 A.U. after 10 cycles NFock= 10 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 0.001005057 -0.000481516 -0.000436428 2 9 -0.000244219 -0.000811660 -0.000073034 3 9 0.000815246 -0.000404875 -0.000502154 4 8 0.002929422 0.002551708 -0.003710213 5 7 0.002496302 0.001740535 0.000093414 6 7 0.000211752 -0.001822055 0.001076005 7 7 0.000578726 0.001409213 -0.000492745 8 7 -0.001265370 -0.000883911 0.002023416 9 7 -0.000130191 -0.000180358 0.000213359 10 6 -0.002864829 -0.000233469 -0.000795970 11 6 -0.000193226 -0.000441514 0.000590991 12 6 -0.000652424 -0.000201882 0.000072087 13 6 -0.000115493 0.000028543 -0.000281122 14 6 0.000923323 -0.000196768 -0.000689254 15 6 -0.000314110 -0.000059756 -0.000175116 16 6 -0.002432459 0.001559185 -0.000191212 17 6 0.000425769 -0.000037175 -0.000177276 18 6 0.000078315 -0.000263462 0.000925770 19 6 0.000447370 0.000263616 -0.000354581 20 6 0.000144755 -0.000094115 -0.000025759 21 6 -0.000119008 0.000058700 -0.000226255 22 6 0.000389998 -0.000216505 0.000079585 23 6 -0.000572869 0.000045639 0.000159043 24 6 0.000354984 -0.000219869 0.000208109 25 6 -0.000392087 0.000347993 0.000089169 26 6 0.000147422 -0.000311319 0.000333229 27 6 -0.000193493 -0.000191959 0.000112777 28 6 -0.001199788 0.000611419 0.000918345 29 6 0.000454106 -0.000266725 -0.000353299 30 6 -0.000056902 -0.000028720 0.000215674 31 6 -0.000219626 0.000126285 0.000101410 32 1 -0.000217437 -0.000121627 -0.000015520 33 1 0.000332035 0.000210554 0.000040181 34 1 -0.000764985 -0.001928715 0.001365110 35 1 -0.000056941 0.000267592 -0.000261755 36 1 -0.000025613 0.000102639 -0.000116693 37 1 0.000037933 -0.000086453 -0.000023959 38 1 -0.000001454 -0.000000824 -0.000087179 39 1 -0.000097671 0.000019719 0.000039448 40 1 0.000076279 -0.000122943 -0.000002199 41 1 0.000045214 -0.000143165 0.000050180 42 1 -0.000115117 0.000053875 0.000053324 43 1 0.000028262 0.000000491 -0.000032490 44 1 0.000506213 0.000512519 0.000086889 45 1 -0.000035906 0.000037506 -0.000034691 46 1 0.000073985 0.000014630 0.000070426 47 1 -0.000073210 -0.000155430 -0.000005557 48 1 -0.000148040 -0.000055591 0.000146518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003710213 RMS 0.000783596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002893628 RMS 0.000653814 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.12D-04 DEPred=-3.84D-04 R= 2.91D-01 Trust test= 2.91D-01 RLast= 2.16D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00332 0.00386 0.00633 0.00783 Eigenvalues --- 0.01008 0.01213 0.01321 0.01377 0.01538 Eigenvalues --- 0.01717 0.01734 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02219 0.02227 0.02227 0.02231 0.02256 Eigenvalues --- 0.02262 0.02264 0.02281 0.02292 0.02294 Eigenvalues --- 0.02298 0.02310 0.02317 0.02331 0.02392 Eigenvalues --- 0.02491 0.02548 0.02585 0.04237 0.04464 Eigenvalues --- 0.04739 0.05148 0.05421 0.05635 0.05689 Eigenvalues --- 0.05829 0.06670 0.07147 0.09556 0.12750 Eigenvalues --- 0.15326 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16305 Eigenvalues --- 0.17099 0.17491 0.18437 0.21984 0.22134 Eigenvalues --- 0.22367 0.22825 0.23344 0.23491 0.23622 Eigenvalues --- 0.23805 0.24268 0.24545 0.24778 0.24965 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26443 0.27706 0.29496 0.29846 Eigenvalues --- 0.31068 0.31560 0.33363 0.34519 0.34900 Eigenvalues --- 0.34973 0.35029 0.35059 0.35087 0.35575 Eigenvalues --- 0.35829 0.35950 0.35958 0.35996 0.36005 Eigenvalues --- 0.36042 0.36219 0.36259 0.36296 0.36463 Eigenvalues --- 0.36692 0.39078 0.41241 0.42160 0.42924 Eigenvalues --- 0.43576 0.43800 0.44534 0.46073 0.46117 Eigenvalues --- 0.47193 0.47308 0.47453 0.47814 0.47934 Eigenvalues --- 0.48458 0.48810 0.48922 0.49687 0.51993 Eigenvalues --- 0.52599 0.53722 0.54552 0.56454 0.59299 Eigenvalues --- 0.62327 0.64747 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.93407395D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55200 0.44800 Iteration 1 RMS(Cart)= 0.11165658 RMS(Int)= 0.00194324 Iteration 2 RMS(Cart)= 0.00396303 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27618 -0.00089 0.00076 -0.00392 -0.00316 3.27302 R2 3.23550 0.00013 0.00127 -0.00391 -0.00264 3.23287 R3 2.56284 -0.00017 0.00168 -0.00547 -0.00379 2.55905 R4 2.53714 0.00104 -0.00265 0.00939 0.00673 2.54387 R5 2.65235 0.00087 -0.00248 0.00888 0.00641 2.65876 R6 1.83463 0.00218 -0.00146 0.00694 0.00548 1.84010 R7 2.55009 -0.00113 -0.00131 0.00293 0.00162 2.55171 R8 2.53818 0.00006 0.00257 -0.00802 -0.00544 2.53274 R9 2.72355 0.00066 -0.00277 0.00964 0.00687 2.73043 R10 2.49179 0.00005 -0.00030 0.00097 0.00066 2.49246 R11 2.56344 -0.00012 -0.00005 0.00002 -0.00003 2.56341 R12 2.49099 -0.00056 -0.00344 0.01032 0.00688 2.49787 R13 2.45774 0.00147 -0.00039 0.00256 0.00217 2.45991 R14 2.60072 0.00030 -0.00026 0.00120 0.00093 2.60165 R15 2.19091 0.00012 -0.00063 0.00204 0.00141 2.19232 R16 2.03635 -0.00023 -0.00056 0.00140 0.00084 2.03719 R17 2.03601 -0.00023 0.00014 -0.00081 -0.00067 2.03534 R18 2.92313 0.00123 0.00024 0.00179 0.00203 2.92516 R19 2.05296 -0.00020 0.00084 -0.00298 -0.00214 2.05082 R20 2.05477 -0.00005 0.00039 -0.00131 -0.00092 2.05385 R21 2.94791 0.00171 0.00145 -0.00088 0.00057 2.94848 R22 2.86920 -0.00127 -0.00116 0.00125 0.00010 2.86929 R23 2.88925 0.00018 0.00006 0.00018 0.00024 2.88949 R24 2.83197 0.00226 0.00027 0.00315 0.00342 2.83539 R25 2.05901 0.00027 0.00077 -0.00199 -0.00122 2.05780 R26 2.05656 0.00006 -0.00029 0.00102 0.00073 2.05729 R27 2.05636 0.00014 0.00052 -0.00141 -0.00088 2.05547 R28 2.05731 -0.00016 -0.00012 0.00011 -0.00001 2.05731 R29 2.58370 -0.00061 -0.00022 -0.00007 -0.00028 2.58342 R30 2.03394 -0.00010 -0.00027 0.00069 0.00042 2.03436 R31 2.76953 0.00022 0.00039 -0.00088 -0.00049 2.76905 R32 2.69639 0.00009 0.00107 -0.00325 -0.00218 2.69422 R33 2.64331 -0.00007 -0.00099 0.00302 0.00203 2.64534 R34 2.64280 -0.00014 -0.00119 0.00357 0.00238 2.64517 R35 2.60959 0.00026 0.00021 -0.00034 -0.00014 2.60946 R36 2.04241 -0.00008 0.00043 -0.00147 -0.00104 2.04137 R37 2.64398 -0.00031 -0.00110 0.00307 0.00197 2.64595 R38 2.04141 -0.00009 0.00008 -0.00037 -0.00030 2.04111 R39 2.64147 -0.00016 -0.00090 0.00262 0.00172 2.64319 R40 2.61151 0.00028 0.00039 -0.00089 -0.00050 2.61101 R41 2.04172 -0.00010 -0.00003 -0.00007 -0.00010 2.04162 R42 2.04055 0.00001 0.00010 -0.00028 -0.00019 2.04036 R43 2.62965 -0.00046 -0.00075 0.00176 0.00101 2.63066 R44 2.62646 -0.00037 -0.00032 0.00055 0.00023 2.62669 R45 2.61295 -0.00026 0.00004 -0.00044 -0.00040 2.61255 R46 2.03719 0.00014 0.00008 -0.00004 0.00005 2.03724 R47 2.61273 -0.00012 0.00002 -0.00016 -0.00015 2.61258 R48 2.62197 0.00027 0.00003 0.00028 0.00030 2.62227 R49 2.04040 -0.00005 -0.00009 0.00019 0.00011 2.04051 R50 2.60879 -0.00004 -0.00047 0.00144 0.00097 2.60976 R51 2.04058 -0.00001 0.00014 -0.00044 -0.00031 2.04027 A1 1.56085 0.00101 -0.00008 0.00238 0.00231 1.56315 A2 1.85595 0.00036 0.00394 -0.01108 -0.00714 1.84881 A3 1.91248 0.00115 0.00156 -0.00230 -0.00074 1.91174 A4 2.12595 -0.00082 -0.00281 0.00705 0.00424 2.13018 A5 2.24201 -0.00033 0.00130 -0.00476 -0.00346 2.23855 A6 1.79009 -0.00187 -0.00411 0.00833 0.00422 1.79431 A7 1.78944 -0.00149 -0.00258 0.00456 0.00198 1.79143 A8 1.95555 0.00130 0.00180 -0.00230 -0.00051 1.95505 A9 2.00575 0.00202 0.00460 -0.00937 -0.00477 2.00098 A10 2.12480 -0.00110 -0.00237 0.00458 0.00221 2.12701 A11 2.15261 -0.00092 -0.00223 0.00477 0.00254 2.15515 A12 1.92698 0.00019 0.00053 -0.00121 -0.00068 1.92630 A13 2.13584 0.00022 0.00040 -0.00036 0.00004 2.13588 A14 2.22028 -0.00042 -0.00091 0.00148 0.00057 2.22085 A15 1.96886 0.00116 0.00232 -0.00413 -0.00181 1.96705 A16 1.88534 -0.00080 0.00061 -0.00350 -0.00289 1.88245 A17 1.88256 -0.00037 -0.00182 0.00296 0.00114 1.88370 A18 1.92986 0.00048 -0.00186 0.01015 0.00829 1.93814 A19 1.89772 -0.00064 -0.00058 -0.00132 -0.00189 1.89583 A20 1.89783 0.00013 0.00133 -0.00441 -0.00309 1.89475 A21 1.91415 -0.00027 0.00279 -0.00684 -0.00403 1.91012 A22 1.92197 0.00215 0.00234 0.00356 0.00591 1.92789 A23 1.87016 -0.00138 -0.00343 0.00286 -0.00058 1.86958 A24 1.90012 -0.00086 0.00142 -0.00522 -0.00379 1.89633 A25 1.93867 0.00161 -0.00034 0.00390 0.00356 1.94223 A26 1.91878 -0.00121 -0.00282 0.00191 -0.00091 1.91787 A27 1.93896 -0.00057 -0.00033 0.00407 0.00373 1.94269 A28 1.90857 0.00273 0.00480 -0.00026 0.00452 1.91308 A29 1.88513 -0.00096 -0.00252 -0.00009 -0.00260 1.88252 A30 1.91690 -0.00074 -0.00003 0.00274 0.00269 1.91960 A31 1.91360 0.00063 0.00019 -0.00345 -0.00325 1.91036 A32 1.90002 -0.00110 -0.00219 -0.00321 -0.00540 1.89462 A33 1.91720 -0.00014 -0.00156 0.00438 0.00282 1.92002 A34 1.92641 0.00012 0.00211 -0.00621 -0.00410 1.92231 A35 1.92878 0.00003 -0.00076 0.00253 0.00177 1.93055 A36 1.89971 -0.00001 0.00058 -0.00195 -0.00137 1.89834 A37 1.89694 0.00007 -0.00113 0.00387 0.00273 1.89967 A38 1.89419 -0.00008 0.00075 -0.00262 -0.00187 1.89232 A39 1.98738 -0.00163 -0.00105 -0.00019 -0.00124 1.98614 A40 2.14719 -0.00126 -0.00225 0.00404 0.00178 2.14897 A41 2.14861 0.00289 0.00330 -0.00385 -0.00055 2.14806 A42 1.92839 0.00008 0.00035 -0.00125 -0.00090 1.92749 A43 2.10920 -0.00015 0.00080 -0.00285 -0.00205 2.10715 A44 2.24536 0.00007 -0.00119 0.00420 0.00301 2.24837 A45 1.99254 -0.00076 -0.00102 0.00136 0.00034 1.99289 A46 2.08469 0.00034 0.00028 -0.00008 0.00021 2.08490 A47 2.20589 0.00042 0.00073 -0.00128 -0.00055 2.20534 A48 2.11479 0.00005 0.00087 -0.00262 -0.00175 2.11304 A49 2.09098 0.00012 0.00019 -0.00031 -0.00012 2.09085 A50 2.07742 -0.00017 -0.00106 0.00292 0.00187 2.07929 A51 2.10734 0.00008 0.00056 -0.00156 -0.00101 2.10633 A52 2.09725 -0.00002 -0.00103 0.00317 0.00214 2.09939 A53 2.07847 -0.00005 0.00044 -0.00154 -0.00109 2.07738 A54 2.08960 0.00003 0.00115 -0.00356 -0.00241 2.08719 A55 2.10033 -0.00003 0.00122 -0.00390 -0.00268 2.09765 A56 2.09322 -0.00000 -0.00238 0.00747 0.00509 2.09831 A57 2.09303 0.00016 0.00075 -0.00197 -0.00122 2.09181 A58 2.09495 -0.00014 0.00154 -0.00515 -0.00361 2.09134 A59 2.09521 -0.00002 -0.00229 0.00712 0.00483 2.10004 A60 2.08952 -0.00001 0.00170 -0.00537 -0.00367 2.08585 A61 2.09315 0.00000 -0.00224 0.00702 0.00478 2.09793 A62 2.10051 0.00001 0.00054 -0.00165 -0.00111 2.09940 A63 2.10725 0.00010 -0.00007 0.00047 0.00040 2.10765 A64 2.08115 0.00008 -0.00126 0.00427 0.00302 2.08416 A65 2.09477 -0.00018 0.00133 -0.00475 -0.00342 2.09135 A66 2.10408 -0.00022 -0.00156 0.00441 0.00283 2.10691 A67 2.13557 -0.00019 0.00045 -0.00182 -0.00139 2.13417 A68 2.04353 0.00041 0.00111 -0.00264 -0.00155 2.04198 A69 2.09057 -0.00021 -0.00017 -0.00008 -0.00025 2.09032 A70 2.08961 0.00008 -0.00099 0.00332 0.00232 2.09194 A71 2.10300 0.00012 0.00114 -0.00323 -0.00208 2.10091 A72 2.06965 -0.00021 0.00098 -0.00359 -0.00261 2.06704 A73 2.07468 0.00003 -0.00016 0.00054 0.00038 2.07506 A74 2.13885 0.00018 -0.00082 0.00305 0.00223 2.14108 A75 2.06337 -0.00015 0.00074 -0.00258 -0.00184 2.06153 A76 2.09823 0.00020 -0.00154 0.00542 0.00388 2.10212 A77 2.12157 -0.00006 0.00079 -0.00281 -0.00203 2.11954 A78 2.07760 -0.00006 -0.00009 0.00022 0.00013 2.07773 A79 2.12249 -0.00001 0.00082 -0.00268 -0.00186 2.12062 A80 2.08309 0.00007 -0.00073 0.00248 0.00174 2.08483 A81 2.07459 -0.00032 0.00089 -0.00347 -0.00259 2.07201 A82 2.05584 0.00050 -0.00010 0.00155 0.00144 2.05728 A83 2.15242 -0.00017 -0.00077 0.00207 0.00130 2.15372 A84 3.14660 -0.00045 -0.00314 -0.00493 -0.00807 3.13853 A85 3.13687 0.00034 0.00329 0.00074 0.00402 3.14089 D1 -0.00244 0.00012 0.00080 0.00271 0.00351 0.00107 D2 3.14044 -0.00020 -0.00224 -0.00129 -0.00354 3.13690 D3 0.00756 -0.00009 -0.00057 -0.00177 -0.00234 0.00521 D4 -3.11296 -0.00004 0.00158 -0.00670 -0.00512 -3.11808 D5 1.19250 0.00041 -0.01975 0.08447 0.06471 1.25720 D6 -0.89815 0.00030 -0.02476 0.09299 0.06824 -0.82991 D7 -2.98465 0.00137 -0.02063 0.08698 0.06635 -2.91830 D8 0.00728 -0.00008 -0.00037 -0.00120 -0.00158 0.00570 D9 3.07557 -0.00004 0.00038 -0.00164 -0.00127 3.07431 D10 -0.00819 0.00000 -0.00024 0.00151 0.00127 -0.00693 D11 -3.13673 0.00007 -0.00196 0.00824 0.00628 -3.13045 D12 -3.07023 -0.00002 -0.00084 0.00135 0.00051 -3.06972 D13 0.08442 0.00005 -0.00255 0.00807 0.00552 0.08994 D14 -1.39293 0.00060 -0.00815 0.03899 0.03083 -1.36210 D15 2.75178 -0.00020 -0.00775 0.03131 0.02356 2.77534 D16 0.70324 0.00026 -0.00867 0.03679 0.02812 0.73136 D17 1.66043 0.00071 -0.00729 0.03871 0.03142 1.69186 D18 -0.47805 -0.00009 -0.00688 0.03103 0.02415 -0.45389 D19 -2.52658 0.00037 -0.00780 0.03651 0.02871 -2.49787 D20 -0.00427 0.00013 0.00086 0.00061 0.00147 -0.00280 D21 3.12975 0.00003 0.00050 -0.00071 -0.00020 3.12955 D22 -0.00042 -0.00012 -0.00100 0.00025 -0.00075 -0.00117 D23 -3.13430 -0.00002 -0.00064 0.00159 0.00095 -3.13335 D24 0.00513 0.00006 0.00069 -0.00102 -0.00032 0.00481 D25 3.13289 -0.00001 0.00251 -0.00817 -0.00565 3.12723 D26 -0.00343 -0.00012 -0.00080 -0.00284 -0.00364 -0.00707 D27 3.13688 0.00020 0.00226 0.00116 0.00341 3.14029 D28 0.00956 0.00004 0.00034 0.00145 0.00179 0.01135 D29 3.14080 0.00002 0.00000 0.00133 0.00133 -3.14105 D30 1.24549 -0.00115 -0.01744 0.01615 -0.00130 1.24419 D31 -2.93373 0.00079 -0.01197 0.01313 0.00116 -2.93257 D32 -0.81851 -0.00026 -0.01476 0.01454 -0.00022 -0.81872 D33 -2.92435 -0.00103 -0.01639 0.01607 -0.00032 -2.92467 D34 -0.82039 0.00091 -0.01091 0.01304 0.00214 -0.81825 D35 1.29484 -0.00014 -0.01370 0.01446 0.00076 1.29560 D36 -0.84194 -0.00098 -0.01624 0.01593 -0.00031 -0.84226 D37 1.26202 0.00096 -0.01076 0.01291 0.00215 1.26417 D38 -2.90594 -0.00009 -0.01355 0.01432 0.00077 -2.90517 D39 -1.00939 0.00093 0.02197 0.05766 0.07961 -0.92978 D40 1.10927 0.00146 0.02494 0.06355 0.08848 1.19775 D41 -3.10870 0.00111 0.02353 0.05950 0.08303 -3.02568 D42 -3.10853 0.00048 0.01619 0.06714 0.08333 -3.02520 D43 -0.98986 0.00101 0.01916 0.07303 0.09220 -0.89767 D44 1.07535 0.00066 0.01775 0.06898 0.08674 1.16209 D45 1.04731 -0.00020 0.01747 0.06446 0.08193 1.12924 D46 -3.11721 0.00033 0.02045 0.07035 0.09080 -3.02641 D47 -1.05200 -0.00002 0.01904 0.06630 0.08534 -0.96666 D48 0.09379 0.00012 -0.01330 0.00197 -0.01133 0.08246 D49 -3.05253 -0.00016 -0.01216 -0.01150 -0.02367 -3.07620 D50 2.18420 -0.00014 -0.01223 -0.00233 -0.01455 2.16965 D51 -0.96212 -0.00042 -0.01108 -0.01580 -0.02689 -0.98901 D52 -1.99475 -0.00097 -0.01253 -0.00508 -0.01760 -2.01235 D53 1.14211 -0.00125 -0.01139 -0.01855 -0.02994 1.11218 D54 1.01385 0.00121 -0.00120 0.00845 0.00726 1.02111 D55 3.10870 0.00119 -0.00015 0.00491 0.00477 3.11347 D56 -1.07907 0.00119 0.00167 -0.00074 0.00093 -1.07814 D57 -1.09993 -0.00135 -0.00700 0.00429 -0.00271 -1.10264 D58 0.99492 -0.00138 -0.00595 0.00075 -0.00520 0.98972 D59 3.09034 -0.00138 -0.00413 -0.00491 -0.00905 3.08129 D60 3.09620 0.00007 -0.00441 0.00868 0.00427 3.10047 D61 -1.09213 0.00004 -0.00336 0.00514 0.00177 -1.09035 D62 1.00329 0.00004 -0.00155 -0.00052 -0.00207 1.00122 D63 2.32288 -0.00017 -0.00900 0.02170 0.01270 2.33557 D64 -0.81732 -0.00052 -0.01234 0.01734 0.00500 -0.81232 D65 -1.82835 0.00042 -0.00630 0.02834 0.02204 -1.80631 D66 1.31464 0.00007 -0.00964 0.02398 0.01434 1.32899 D67 0.26698 0.00007 -0.00743 0.02381 0.01638 0.28336 D68 -2.87321 -0.00028 -0.01076 0.01944 0.00869 -2.86453 D69 -0.01122 0.00006 0.00027 0.00060 0.00087 -0.01035 D70 3.14157 0.00009 0.00065 0.00072 0.00136 -3.14026 D71 3.10720 0.00000 -0.00205 0.00590 0.00385 3.11105 D72 -0.02320 0.00003 -0.00167 0.00602 0.00435 -0.01885 D73 2.88835 0.00010 -0.00369 0.01501 0.01132 2.89967 D74 -0.25306 0.00009 -0.00405 0.01580 0.01175 -0.24131 D75 -0.26497 0.00006 -0.00409 0.01489 0.01080 -0.25417 D76 2.87680 0.00005 -0.00445 0.01568 0.01123 2.88803 D77 3.13226 0.00001 -0.00099 0.00337 0.00238 3.13464 D78 -0.02673 0.00003 -0.00244 0.00813 0.00569 -0.02103 D79 -0.00952 0.00002 -0.00064 0.00259 0.00196 -0.00756 D80 3.11468 0.00004 -0.00208 0.00735 0.00527 3.11995 D81 -3.13585 -0.00001 0.00119 -0.00387 -0.00268 -3.13853 D82 -0.00158 -0.00004 0.00104 -0.00406 -0.00302 -0.00460 D83 0.00592 -0.00002 0.00084 -0.00310 -0.00226 0.00366 D84 3.14019 -0.00005 0.00069 -0.00329 -0.00260 3.13759 D85 0.00649 -0.00001 -0.00015 0.00028 0.00013 0.00662 D86 3.13908 -0.00001 -0.00051 0.00141 0.00090 3.13997 D87 -3.11789 -0.00002 0.00130 -0.00447 -0.00317 -3.12106 D88 0.01469 -0.00002 0.00094 -0.00334 -0.00241 0.01228 D89 3.13926 -0.00003 0.00072 -0.00291 -0.00219 3.13707 D90 0.00020 -0.00002 0.00075 -0.00273 -0.00198 -0.00178 D91 0.00663 -0.00003 0.00106 -0.00397 -0.00291 0.00372 D92 -3.13242 -0.00002 0.00109 -0.00379 -0.00270 -3.13512 D93 3.14039 0.00003 -0.00052 0.00241 0.00189 -3.14090 D94 0.00216 0.00003 -0.00095 0.00378 0.00283 0.00499 D95 -0.00374 0.00002 -0.00055 0.00224 0.00169 -0.00205 D96 3.14121 0.00002 -0.00099 0.00361 0.00262 -3.13935 D97 0.00063 -0.00000 -0.00025 0.00069 0.00044 0.00107 D98 -3.13359 0.00002 -0.00009 0.00085 0.00077 -3.13282 D99 3.13885 -0.00000 0.00018 -0.00066 -0.00048 3.13837 D100 0.00463 0.00002 0.00035 -0.00050 -0.00016 0.00447 D101 3.13265 -0.00003 0.00086 -0.00490 -0.00406 3.12859 D102 -0.01013 -0.00011 -0.00311 0.00519 0.00208 -0.00805 D103 -0.00445 0.00023 -0.00023 0.00788 0.00765 0.00320 D104 3.13595 0.00016 -0.00419 0.01798 0.01379 -3.13345 D105 0.03605 -0.00034 -0.00155 -0.00169 -0.00325 0.03280 D106 -3.13386 0.00008 -0.00034 0.00452 0.00416 -3.12970 D107 -3.11012 -0.00062 -0.00045 -0.01471 -0.01514 -3.12526 D108 0.00316 -0.00019 0.00076 -0.00849 -0.00773 -0.00457 D109 -3.14072 -0.00009 0.00056 -0.00427 -0.00371 3.13876 D110 0.00059 -0.00012 -0.00047 -0.00208 -0.00256 -0.00197 D111 0.00207 -0.00001 0.00457 -0.01445 -0.00988 -0.00781 D112 -3.13980 -0.00005 0.00353 -0.01226 -0.00873 3.13465 D113 -3.13712 -0.00009 -0.00038 -0.00146 -0.00185 -3.13897 D114 -0.00119 0.00003 -0.00168 0.00569 0.00402 0.00283 D115 0.00475 -0.00005 0.00065 -0.00365 -0.00300 0.00175 D116 3.14068 0.00006 -0.00064 0.00350 0.00286 -3.13964 D117 -0.00598 0.00010 -0.00013 0.00323 0.00310 -0.00288 D118 3.13167 0.00019 -0.00078 0.00762 0.00684 3.13852 D119 3.14135 -0.00001 0.00120 -0.00405 -0.00284 3.13851 D120 -0.00418 0.00008 0.00055 0.00035 0.00090 -0.00328 D121 3.11569 0.00043 0.00062 0.00901 0.00964 3.12533 D122 0.00213 0.00003 -0.00059 0.00294 0.00235 0.00448 D123 -0.02206 0.00034 0.00126 0.00473 0.00599 -0.01607 D124 -3.13561 -0.00006 0.00004 -0.00135 -0.00131 -3.13692 Item Value Threshold Converged? Maximum Force 0.002894 0.000002 NO RMS Force 0.000654 0.000001 NO Maximum Displacement 0.401148 0.000006 NO RMS Displacement 0.112301 0.000004 NO Predicted change in Energy=-4.872100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.924383 8.016415 6.631270 2 9 0 -1.712429 11.017779 3.107337 3 9 0 2.251800 9.316843 -0.157271 4 8 0 1.187760 8.240729 4.392503 5 7 0 1.128879 11.176862 5.027198 6 7 0 2.416247 10.935723 5.355619 7 7 0 2.231032 12.925551 4.317205 8 7 0 -0.473415 7.319948 6.484599 9 7 0 3.572079 4.193616 12.109519 10 6 0 3.037500 12.011385 4.912187 11 6 0 1.039023 12.361340 4.406513 12 6 0 0.084135 10.205533 5.256780 13 6 0 0.073724 9.077485 4.196837 14 6 0 -1.250628 8.265926 4.344826 15 6 0 -1.252665 7.035486 3.437071 16 6 0 -1.428256 7.848372 5.774990 17 6 0 -2.192816 7.331041 8.017549 18 6 0 -0.884434 7.025517 7.765134 19 6 0 2.815896 4.673554 11.372131 20 6 0 0.064166 6.423694 8.705942 21 6 0 -0.212195 6.372975 10.077306 22 6 0 0.683788 5.796627 10.955845 23 6 0 1.884274 5.264964 10.469365 24 6 0 2.175668 5.314104 9.102223 25 6 0 1.268537 5.889475 8.233243 26 6 0 0.179622 9.641256 2.790999 27 6 0 1.191544 9.222843 1.931436 28 6 0 1.260338 9.737684 0.650217 29 6 0 0.354749 10.664740 0.168734 30 6 0 -0.658883 11.089753 1.015775 31 6 0 -0.725265 10.572204 2.294436 32 1 0 4.101072 12.143130 5.028871 33 1 0 0.100434 12.762769 4.063066 34 1 0 1.001765 7.733141 5.202400 35 1 0 -2.076108 8.920779 4.069979 36 1 0 -2.759716 7.177748 8.919801 37 1 0 -1.126841 6.797483 10.464793 38 1 0 0.463065 5.763183 12.012631 39 1 0 3.101625 4.901416 8.728706 40 1 0 1.484634 5.922844 7.175905 41 1 0 1.914092 8.496281 2.266470 42 1 0 0.441450 11.041734 -0.839386 43 1 0 -1.393697 11.813861 0.697351 44 1 0 -0.863702 10.733838 5.273038 45 1 0 0.249406 9.761274 6.234821 46 1 0 -0.405974 6.394446 3.676618 47 1 0 -2.170788 6.469054 3.576059 48 1 0 -1.185466 7.330608 2.391313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.784884 0.000000 3 F 8.635292 5.409803 0.000000 4 O 4.687442 4.216011 4.794857 0.000000 5 N 5.384273 3.432812 5.621329 3.004527 0.000000 6 N 6.218679 4.701858 5.748023 3.114445 1.350305 7 N 7.485507 4.544696 5.748403 4.800171 2.185577 8 N 2.552219 5.158973 7.451767 2.825633 4.423477 9 N 9.318210 12.471347 13.359070 9.034182 10.241789 10 C 7.379639 5.177505 5.794591 4.231957 2.086263 11 C 6.287806 3.326184 5.618534 4.123319 1.340266 12 C 3.966439 2.916760 5.899194 2.413590 1.444879 13 C 4.005118 2.853435 4.874379 1.406955 2.492034 14 C 2.844562 3.052430 5.800027 2.438984 3.821156 15 C 3.736277 4.022284 5.514088 2.884637 5.035002 16 C 1.732007 4.152381 7.133790 2.984754 4.263447 17 C 1.710760 6.158976 9.514501 5.039523 5.896287 18 C 2.535531 6.190218 8.823302 4.140697 5.365015 19 C 8.160961 11.360534 12.442084 8.005671 9.241062 20 C 3.971454 7.456962 9.576670 4.813506 6.104046 21 C 4.683164 8.509135 10.930884 6.145354 7.097845 22 C 6.053784 9.726323 11.762310 7.021758 8.018347 23 C 6.739780 10.011524 11.378849 6.802100 8.070833 24 C 6.278425 9.142640 10.087911 5.632279 7.216199 25 C 4.966968 7.839679 9.116710 4.504021 6.185038 26 C 5.198330 2.361089 3.618213 2.354280 2.873979 27 C 6.362764 3.610761 2.344286 2.649795 3.661401 28 C 7.499843 4.063672 1.346158 4.031234 4.609390 29 C 7.715614 3.610160 2.349874 4.940644 4.946334 30 C 6.790557 2.343026 3.604348 4.788457 4.392629 31 C 5.493296 1.354193 4.055825 3.673870 3.357297 32 H 8.303883 6.225392 6.189004 4.911322 3.125318 33 H 6.186522 2.691631 5.857818 4.662580 2.121874 34 H 4.187666 4.748155 5.726847 0.973741 3.450517 35 H 2.845638 2.335884 6.062780 3.349526 4.034616 36 H 2.442920 7.044671 10.586986 6.099912 6.801944 37 H 4.406002 8.502115 11.427626 6.656804 7.337211 38 H 6.746177 10.566352 12.803694 8.045481 8.862702 39 H 7.100368 9.601291 9.958855 5.797978 7.548120 40 H 4.911120 7.261736 8.116850 3.634288 5.687548 41 H 6.533956 4.496294 2.581064 2.261168 3.927300 42 H 8.734533 4.496264 2.591891 5.981243 5.908267 43 H 7.209368 2.558001 4.500570 5.751986 5.051409 44 H 3.670910 2.343335 6.418916 3.346554 2.055988 45 H 3.643438 3.899841 6.713118 2.566457 2.058086 46 H 4.207509 4.837987 5.504805 2.541897 5.201090 47 H 3.506643 4.595725 6.450345 3.883974 5.929339 48 H 4.633724 3.792836 4.717543 3.235009 5.205550 6 7 8 9 10 6 N 0.000000 7 N 2.252115 0.000000 8 N 4.764302 6.590479 0.000000 9 N 9.612863 11.779867 7.601296 0.000000 10 C 1.318952 1.356500 6.067008 10.639778 0.000000 11 C 2.197711 1.321815 5.658758 11.509318 2.090953 12 C 2.445750 3.590329 3.185123 9.760581 3.478823 13 C 3.206749 4.413171 2.936350 9.934848 4.231248 14 C 4.647095 5.816771 2.465271 10.006632 5.721748 15 C 5.688021 6.899539 3.158413 10.323068 6.733576 16 C 4.948516 6.425984 1.301729 8.859281 6.165881 17 C 6.428303 8.035019 2.303563 7.734447 7.674966 18 C 5.655968 7.510309 1.376734 6.837679 6.955556 19 C 8.693268 10.872419 6.458401 1.160127 9.778740 20 C 6.092238 8.138210 2.454920 5.372434 7.379403 21 C 7.072603 9.060043 3.724586 4.816661 8.308469 22 C 7.795785 9.863421 4.863298 3.498976 8.982705 23 C 7.654470 9.831272 5.065572 2.585842 8.816255 24 C 6.759995 8.990750 4.230013 3.499898 7.946869 25 C 5.921366 8.109754 2.852790 4.817443 7.185849 26 C 3.640798 4.162232 4.411078 11.314609 4.276028 27 C 4.019812 4.525756 5.208109 11.599718 4.479776 28 C 4.991215 4.954951 6.549150 12.938179 5.147078 29 C 5.588111 5.083455 7.194696 13.957400 5.613462 30 C 5.321127 4.756175 6.644837 13.730583 5.449283 31 C 4.401373 4.285969 5.310184 12.469539 4.804400 32 H 2.098388 2.148418 6.805010 10.658808 1.078034 33 H 3.220525 2.151868 5.984766 12.256758 3.148324 34 H 3.504392 5.408862 1.997728 8.175760 4.746768 35 H 5.088627 5.886491 3.310842 10.903316 6.034083 36 H 7.322320 8.895431 3.343292 7.692266 8.545919 37 H 7.468746 9.307060 4.067171 5.618282 8.680895 38 H 8.653663 10.660431 5.818904 3.484091 9.802246 39 H 6.946965 9.198153 4.864794 3.486002 8.069795 40 H 5.413898 7.600472 2.502750 5.629228 6.678783 41 H 3.968107 4.891256 4.987640 10.869566 4.540684 42 H 6.503010 5.774236 8.266161 14.979042 6.384379 43 H 6.081633 5.241933 7.384742 14.593308 6.118772 44 H 3.287194 3.910832 3.643466 10.449313 4.120888 45 H 2.616778 4.197231 2.558307 8.749345 3.819140 46 H 5.604211 7.072446 2.957339 9.580312 6.703294 47 H 6.645213 7.849310 3.473428 10.534614 7.721978 48 H 5.895447 6.832635 4.154770 11.265811 6.789545 11 12 13 14 15 11 C 0.000000 12 C 2.506445 0.000000 13 C 3.429209 1.547927 0.000000 14 C 4.692411 2.524941 1.560268 0.000000 15 C 5.878467 3.891988 2.550747 1.529054 0.000000 16 C 5.322319 2.848171 2.501446 1.500424 2.481428 17 C 6.984861 4.590105 4.773375 3.905205 4.685298 18 C 6.591740 4.164429 4.226273 3.656668 4.343711 19 C 10.525168 8.686935 8.854318 8.878332 9.224808 20 C 7.395342 5.118538 5.232086 4.913434 5.465284 21 C 8.341700 6.165533 6.478892 6.125597 6.753830 22 C 9.279838 7.230310 7.537930 7.317443 7.862352 23 C 9.371829 7.404105 7.560292 7.506222 7.901158 24 C 8.544308 6.564147 6.530239 6.563962 6.841825 25 C 7.522073 5.374989 5.280489 5.207063 5.538327 26 C 3.278309 2.531324 1.518365 2.520224 3.042843 27 C 3.999930 3.640048 2.530355 3.564316 3.609103 28 C 4.587191 4.777317 3.797688 4.703314 4.624242 29 C 4.615784 5.115889 4.338660 5.076544 5.141721 30 C 3.999616 4.395457 3.834722 4.405308 4.759446 31 C 3.282467 3.092742 2.547881 3.130339 3.753949 32 H 3.132266 4.465647 5.129327 6.643894 7.568643 33 H 1.077056 2.822175 3.687807 4.703865 5.918151 34 H 4.696281 2.637750 1.918248 2.468313 2.947128 35 H 4.653468 2.779522 2.159266 1.088940 2.152431 36 H 7.853013 5.538294 5.826128 4.938813 5.687862 37 H 8.505893 6.340715 6.776949 6.294890 7.032877 38 H 10.085654 8.094417 8.498400 8.245950 8.837573 39 H 8.864883 7.020910 6.866263 7.034233 7.177430 40 H 7.022986 4.897536 4.562595 4.581124 4.765465 41 H 4.503800 3.900286 2.729665 3.793162 3.678665 42 H 5.442234 6.163614 5.418213 6.119174 6.099846 43 H 4.469423 5.055600 4.678406 5.090421 5.509884 44 H 2.649527 1.085249 2.186430 2.664934 4.147272 45 H 3.275141 1.086852 2.156805 2.838705 4.184918 46 H 6.182604 4.154697 2.774786 2.159255 1.088669 47 H 6.761034 4.676620 3.496729 2.160196 1.087710 48 H 5.858127 4.252997 2.810170 2.166860 1.088679 16 17 18 19 20 16 C 0.000000 17 C 2.425130 0.000000 18 C 2.221149 1.367085 0.000000 19 C 7.708455 6.588069 5.677552 0.000000 20 C 3.584342 2.528069 1.465317 4.212312 0.000000 21 C 4.708028 3.013860 2.494766 3.705933 1.399853 22 C 5.959165 4.388947 3.761666 2.445501 2.416445 23 C 6.299524 5.186785 4.251842 1.425718 2.786595 24 C 5.520984 4.932364 3.752462 2.443906 2.417990 25 C 4.141616 3.755743 2.478912 3.704780 1.399766 26 C 3.834568 6.187276 5.719819 10.259816 6.734433 27 C 4.850303 7.216203 6.570386 10.604776 7.416209 28 C 6.087803 8.484916 7.910623 11.959290 8.792501 29 C 6.522358 8.899862 8.513802 12.940930 9.537025 30 C 5.809356 8.093560 7.881797 12.668694 9.024055 31 C 4.475233 6.738907 6.521722 11.390278 7.677287 32 H 7.040959 8.467670 7.650645 9.883480 7.907554 33 H 5.423917 7.099338 6.898647 11.235282 7.857575 34 H 2.499228 4.276927 3.259768 7.121638 3.855976 35 H 2.115853 4.257253 4.320449 9.761765 5.684044 36 H 3.480281 1.076537 2.207512 6.585769 2.930638 37 H 4.815544 2.722130 2.720096 4.569411 2.156797 38 H 6.843483 5.047035 4.631465 2.670832 3.395524 39 H 6.158637 5.868554 4.618327 2.668568 3.397647 40 H 3.762333 4.026789 2.678724 4.576166 2.146997 41 H 4.888843 7.162359 6.342728 9.916630 7.013176 42 H 7.579138 9.957605 9.587790 13.975437 10.610463 43 H 6.442726 8.620880 8.552259 13.515013 9.763032 44 H 2.982715 4.569236 4.467954 9.352295 5.587764 45 H 2.585573 3.879253 3.333439 7.672269 4.156945 46 H 2.749932 4.786825 4.164509 8.518382 5.051335 47 H 2.699847 4.524416 4.417319 9.427066 5.595782 48 H 3.431661 5.715705 5.390886 10.184593 6.500663 21 22 23 24 25 21 C 0.000000 22 C 1.380866 0.000000 23 C 2.403452 1.400177 0.000000 24 C 2.788169 2.427849 1.398715 0.000000 25 C 2.413899 2.786236 2.401955 1.381689 0.000000 26 C 7.995340 9.038809 9.000838 7.908223 6.699225 27 C 8.743423 9.666268 9.436150 8.225992 7.129520 28 C 10.117295 11.048544 10.807877 9.583439 8.503592 29 C 10.812978 11.839281 11.730305 10.571296 9.416713 30 C 10.225403 11.341293 11.391496 10.333607 9.102180 31 C 8.858320 9.990574 10.089893 9.077940 7.821293 32 H 8.796912 9.331932 9.045570 8.181380 7.576242 33 H 8.780563 9.817221 10.021967 9.229427 8.123854 34 H 5.204658 6.078925 5.883166 4.736920 3.557567 35 H 6.786270 8.049379 8.366705 7.510605 6.140703 36 H 2.911587 4.232101 5.256094 5.278680 4.284604 37 H 1.080246 2.126316 3.378675 3.868279 3.397371 38 H 2.138528 1.080108 2.156321 3.406634 3.866329 39 H 3.868541 3.406976 2.154996 1.080380 2.140550 40 H 3.391162 3.865906 3.382218 2.135133 1.079711 41 H 8.368912 9.181885 8.816450 7.544680 6.543284 42 H 11.891120 12.911132 12.780480 11.603829 10.466253 43 H 10.907921 12.073100 12.211691 11.208438 9.948644 44 H 6.520934 7.685380 8.028809 7.298900 6.064413 45 H 5.143767 6.180225 6.389128 5.631146 4.474723 46 H 6.403657 7.384586 7.256885 6.104851 4.880760 47 H 6.790548 7.941159 8.087709 7.124892 5.818440 48 H 7.806332 8.899349 8.885107 7.771733 6.498242 26 27 28 29 30 26 C 0.000000 27 C 1.392086 0.000000 28 C 2.400041 1.382504 0.000000 29 C 2.820366 2.426192 1.382515 0.000000 30 C 2.439806 2.783498 2.375948 1.387647 0.000000 31 C 1.389985 2.372066 2.709704 2.386128 1.381028 32 H 5.161900 5.156310 5.747047 6.312013 6.314406 33 H 3.371686 4.273809 4.705747 4.430827 3.558304 34 H 3.183029 3.599227 4.980705 5.860947 5.617154 35 H 2.691319 3.916907 4.847059 4.916318 4.005139 36 H 7.229855 8.284451 9.544639 9.921703 9.065920 37 H 8.287400 9.169268 10.519949 11.097731 10.388768 38 H 10.007911 10.683184 12.063861 12.818537 12.270368 39 H 8.140058 8.278045 9.593843 10.678687 10.579520 40 H 5.895510 6.203254 7.562270 8.535963 8.320986 41 H 2.143475 1.078061 2.140269 3.396213 3.861416 42 H 3.899947 3.398302 2.142437 1.079790 2.157466 43 H 3.402779 3.862616 3.369960 2.158003 1.079666 44 H 2.905645 4.203979 5.184047 5.248173 4.277021 45 H 3.446619 4.438092 5.675416 6.133903 5.461528 46 H 3.415995 3.687487 4.807593 5.578474 5.402773 47 H 4.025372 4.646872 5.569302 5.965902 5.494704 48 H 2.713358 3.072819 3.848037 4.292850 4.037395 31 32 33 34 35 31 C 0.000000 32 H 5.765282 0.000000 33 H 2.934008 4.161952 0.000000 34 H 4.415785 5.392941 5.235230 0.000000 35 H 2.775704 7.032822 4.415685 3.488003 0.000000 36 H 7.717304 9.320127 7.934784 5.317544 5.198678 37 H 9.009135 9.244255 8.835889 5.753191 6.804641 38 H 10.907892 10.134678 10.598173 7.109864 8.916475 39 H 9.391632 8.193295 9.621653 4.986273 8.041638 40 H 7.094289 7.081486 7.641357 2.721224 5.595826 41 H 3.358041 5.070823 4.971924 3.167713 4.399379 42 H 3.376762 7.003024 5.206946 6.911144 5.910872 43 H 2.130539 7.004497 3.802748 6.533450 4.495579 44 H 2.986194 5.166692 2.551500 3.533997 2.490876 45 H 4.139351 4.686457 3.707787 2.396927 3.286487 46 H 4.412033 7.428958 6.400104 2.470191 3.053921 47 H 4.535188 8.581494 6.708686 3.782591 2.502773 48 H 3.275532 7.620011 5.827235 3.584442 2.477863 36 37 38 39 40 36 H 0.000000 37 H 2.279886 0.000000 38 H 4.685392 2.448138 0.000000 39 H 6.290748 4.948635 4.299860 0.000000 40 H 4.757149 4.289706 4.946009 2.463568 0.000000 41 H 8.237100 8.907619 10.225602 7.489578 5.559637 42 H 10.973585 12.176110 13.893807 11.675976 9.567452 43 H 9.537727 10.983541 12.965100 11.510538 9.217403 44 H 5.435028 6.520617 8.478787 7.853827 5.681658 45 H 4.789420 5.345163 7.029471 6.162210 4.140648 46 H 5.800399 6.838231 8.404928 6.328980 4.005224 47 H 5.422607 6.975124 8.866295 7.536949 5.159394 48 H 6.717350 8.091276 9.886568 8.027620 5.657168 41 42 43 44 45 41 H 0.000000 42 H 4.277189 0.000000 43 H 4.940641 2.515055 0.000000 44 H 4.665002 6.257790 4.731200 0.000000 45 H 4.485442 7.191722 6.129966 1.763496 0.000000 46 H 3.433502 6.535266 6.262722 4.646331 4.278955 47 H 4.744567 6.872360 6.120277 4.772483 4.874943 48 H 3.313856 5.182347 4.797126 4.471000 4.768600 46 47 48 46 H 0.000000 47 H 1.769250 0.000000 48 H 1.770880 1.765434 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405989 0.0711461 0.0657925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9069269919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.8670513390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-100285.chk" B after Tr= 0.033124 0.002469 0.004934 Rot= 0.999999 0.000365 0.000682 -0.000741 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3570 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3150 2642. Error on total polarization charges = 0.01060 SCF Done: E(RPW6B95D3) = -1797.55952672 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000115176 0.000455090 -0.000709214 2 9 -0.000372091 0.000901177 0.000834800 3 9 -0.001266948 0.000431112 0.000814024 4 8 -0.001523930 -0.001202426 0.001084396 5 7 0.002776890 -0.000127970 0.000762397 6 7 0.000311920 -0.003672665 0.001758452 7 7 -0.001836277 0.001443811 -0.000790561 8 7 -0.001249069 -0.000899998 -0.000689872 9 7 -0.000925099 0.000578318 -0.001082306 10 6 -0.006171501 -0.000264010 -0.000928420 11 6 0.003508129 0.002106723 -0.000283379 12 6 0.003028041 0.000848169 -0.000112627 13 6 -0.000351736 0.000193573 0.000338427 14 6 0.000636771 -0.000262624 0.000233933 15 6 -0.000014058 0.000080781 0.000304733 16 6 -0.000570531 -0.000691926 0.000028404 17 6 0.000103491 0.000074439 -0.000079816 18 6 0.000877906 -0.000658200 0.000001830 19 6 0.001475396 -0.000975750 0.001955744 20 6 0.000580496 -0.000205693 0.000221161 21 6 0.000765326 -0.000459413 -0.001241351 22 6 0.000832598 -0.000214678 -0.001240398 23 6 -0.000105822 0.000027565 -0.000040543 24 6 -0.001187673 0.000354939 0.001091588 25 6 -0.001043869 0.000566879 0.000371208 26 6 0.000150130 -0.001551279 -0.000665389 27 6 -0.000393528 -0.000137060 0.000429530 28 6 0.001123254 -0.000056652 -0.000668605 29 6 0.000053488 -0.000305010 -0.000021818 30 6 0.000092721 -0.000430539 0.000381011 31 6 0.000430390 0.000256787 -0.000199753 32 1 -0.000617824 -0.000208191 -0.000080855 33 1 0.000037725 0.000418694 -0.000700034 34 1 0.000993775 0.001988951 -0.000464190 35 1 0.000028851 0.000286398 0.000133826 36 1 0.000245359 -0.000020054 -0.000195504 37 1 -0.000261697 0.000263939 -0.000114733 38 1 0.000532928 -0.000237649 0.000073262 39 1 -0.000006105 -0.000018838 0.000489704 40 1 -0.000316548 0.000209743 -0.000000088 41 1 0.000199775 0.000116575 0.000320692 42 1 0.000204100 -0.000077479 0.000137967 43 1 -0.000112043 0.000089535 0.000150046 44 1 -0.000708559 0.000703495 -0.000839114 45 1 0.000432740 0.000355696 -0.000394990 46 1 -0.000356112 0.000090635 -0.000338113 47 1 -0.000342263 -0.000388045 -0.000097550 48 1 0.000426258 0.000223126 0.000062088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171501 RMS 0.001011120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004509609 RMS 0.000873604 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.78D-04 DEPred=-4.87D-04 R=-5.70D-01 Trust test=-5.70D-01 RLast= 3.03D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00430 0.00622 0.00825 Eigenvalues --- 0.01183 0.01218 0.01307 0.01520 0.01682 Eigenvalues --- 0.01721 0.01740 0.01758 0.01847 0.01854 Eigenvalues --- 0.02051 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02226 0.02227 0.02239 0.02256 Eigenvalues --- 0.02261 0.02264 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02391 0.02458 Eigenvalues --- 0.02498 0.02554 0.02596 0.04265 0.04464 Eigenvalues --- 0.05048 0.05165 0.05429 0.05607 0.05698 Eigenvalues --- 0.05891 0.06733 0.07088 0.09528 0.12661 Eigenvalues --- 0.15003 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16038 0.16500 Eigenvalues --- 0.17343 0.17978 0.18986 0.21966 0.22106 Eigenvalues --- 0.22358 0.22749 0.23357 0.23496 0.23699 Eigenvalues --- 0.23741 0.24462 0.24652 0.24946 0.24980 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26369 0.26872 0.27889 0.29505 0.29897 Eigenvalues --- 0.31070 0.32215 0.33359 0.34503 0.34900 Eigenvalues --- 0.34979 0.35015 0.35059 0.35159 0.35684 Eigenvalues --- 0.35849 0.35950 0.35962 0.35998 0.36004 Eigenvalues --- 0.36046 0.36220 0.36283 0.36305 0.36466 Eigenvalues --- 0.37010 0.39223 0.41350 0.42146 0.42947 Eigenvalues --- 0.43606 0.43746 0.44308 0.46075 0.46610 Eigenvalues --- 0.47185 0.47315 0.47485 0.47814 0.47935 Eigenvalues --- 0.48469 0.48847 0.49078 0.49686 0.52115 Eigenvalues --- 0.52574 0.53716 0.54533 0.56397 0.60181 Eigenvalues --- 0.63139 0.65276 1.28540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.09853622D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37096 0.32197 0.30707 Iteration 1 RMS(Cart)= 0.11157395 RMS(Int)= 0.00106397 Iteration 2 RMS(Cart)= 0.00326452 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27302 -0.00062 0.00251 -0.00370 -0.00118 3.27184 R2 3.23287 0.00074 0.00253 -0.00186 0.00067 3.23354 R3 2.55905 0.00107 0.00354 -0.00306 0.00048 2.55953 R4 2.54387 -0.00155 -0.00605 0.00570 -0.00035 2.54352 R5 2.65876 -0.00080 -0.00573 0.00569 -0.00004 2.65872 R6 1.84010 -0.00161 -0.00445 0.00440 -0.00005 1.84006 R7 2.55171 -0.00295 -0.00191 -0.00003 -0.00195 2.54976 R8 2.53274 0.00239 0.00519 -0.00389 0.00130 2.53404 R9 2.73043 -0.00160 -0.00622 0.00544 -0.00078 2.72964 R10 2.49246 -0.00006 -0.00062 0.00060 -0.00003 2.49243 R11 2.56341 -0.00015 -0.00002 -0.00020 -0.00022 2.56320 R12 2.49787 -0.00451 -0.00668 0.00443 -0.00225 2.49562 R13 2.45991 -0.00024 -0.00163 0.00200 0.00037 2.46028 R14 2.60165 -0.00035 -0.00077 0.00068 -0.00008 2.60157 R15 2.19232 -0.00153 -0.00132 0.00100 -0.00032 2.19200 R16 2.03719 -0.00064 -0.00091 0.00026 -0.00065 2.03653 R17 2.03534 0.00034 0.00052 -0.00036 0.00016 2.03551 R18 2.92516 0.00007 -0.00112 0.00207 0.00096 2.92611 R19 2.05082 0.00095 0.00192 -0.00123 0.00069 2.05151 R20 2.05385 -0.00044 0.00084 -0.00128 -0.00044 2.05342 R21 2.94848 0.00088 0.00063 0.00162 0.00225 2.95073 R22 2.86929 -0.00167 -0.00085 -0.00163 -0.00249 2.86681 R23 2.88949 0.00004 -0.00011 0.00027 0.00016 2.88965 R24 2.83539 -0.00054 -0.00196 0.00283 0.00087 2.83626 R25 2.05780 0.00012 0.00130 -0.00107 0.00022 2.05802 R26 2.05729 -0.00041 -0.00066 0.00035 -0.00031 2.05698 R27 2.05547 0.00048 0.00091 -0.00043 0.00049 2.05596 R28 2.05731 0.00003 -0.00008 0.00001 -0.00006 2.05724 R29 2.58342 0.00027 0.00003 -0.00011 -0.00008 2.58333 R30 2.03436 -0.00029 -0.00045 0.00016 -0.00029 2.03407 R31 2.76905 0.00056 0.00057 0.00002 0.00059 2.76964 R32 2.69422 0.00108 0.00211 -0.00130 0.00081 2.69502 R33 2.64534 -0.00105 -0.00195 0.00126 -0.00069 2.64465 R34 2.64517 -0.00153 -0.00231 0.00128 -0.00103 2.64414 R35 2.60946 0.00058 0.00023 0.00024 0.00047 2.60993 R36 2.04137 0.00029 0.00095 -0.00077 0.00019 2.04155 R37 2.64595 -0.00153 -0.00199 0.00086 -0.00113 2.64482 R38 2.04111 -0.00003 0.00024 -0.00032 -0.00008 2.04103 R39 2.64319 -0.00104 -0.00170 0.00097 -0.00073 2.64245 R40 2.61101 0.00080 0.00058 0.00004 0.00062 2.61163 R41 2.04162 -0.00017 0.00004 -0.00024 -0.00020 2.04142 R42 2.04036 -0.00006 0.00018 -0.00023 -0.00005 2.04031 R43 2.63066 -0.00091 -0.00115 0.00037 -0.00078 2.62988 R44 2.62669 -0.00010 -0.00037 0.00015 -0.00022 2.62647 R45 2.61255 -0.00027 0.00028 -0.00057 -0.00029 2.61226 R46 2.03724 0.00016 0.00003 0.00018 0.00021 2.03745 R47 2.61258 -0.00027 0.00011 -0.00031 -0.00021 2.61237 R48 2.62227 0.00024 -0.00017 0.00047 0.00029 2.62257 R49 2.04051 -0.00014 -0.00013 -0.00002 -0.00014 2.04036 R50 2.60976 -0.00059 -0.00093 0.00057 -0.00036 2.60940 R51 2.04027 0.00009 0.00029 -0.00022 0.00007 2.04034 A1 1.56315 -0.00057 -0.00150 0.00157 0.00008 1.56323 A2 1.84881 -0.00003 0.00719 -0.00699 0.00020 1.84901 A3 1.91174 0.00200 0.00153 0.00191 0.00345 1.91519 A4 2.13018 -0.00113 -0.00459 0.00260 -0.00199 2.12819 A5 2.23855 -0.00088 0.00307 -0.00457 -0.00150 2.23705 A6 1.79431 -0.00429 -0.00547 -0.00133 -0.00680 1.78751 A7 1.79143 -0.00265 -0.00302 -0.00194 -0.00496 1.78647 A8 1.95505 0.00056 0.00155 0.00014 0.00171 1.95675 A9 2.00098 0.00442 0.00615 0.00135 0.00750 2.00848 A10 2.12701 -0.00233 -0.00302 -0.00106 -0.00408 2.12293 A11 2.15515 -0.00210 -0.00313 -0.00029 -0.00342 2.15173 A12 1.92630 0.00052 0.00079 0.00000 0.00080 1.92710 A13 2.13588 0.00035 0.00025 0.00091 0.00116 2.13704 A14 2.22085 -0.00086 -0.00098 -0.00096 -0.00194 2.21891 A15 1.96705 0.00033 0.00273 -0.00172 0.00101 1.96806 A16 1.88245 -0.00051 0.00224 -0.00606 -0.00383 1.87862 A17 1.88370 -0.00003 -0.00196 0.00255 0.00059 1.88429 A18 1.93814 -0.00054 -0.00649 0.00550 -0.00099 1.93716 A19 1.89583 0.00037 0.00080 0.00067 0.00146 1.89729 A20 1.89475 0.00040 0.00285 -0.00101 0.00184 1.89659 A21 1.91012 -0.00018 0.00445 -0.00259 0.00183 1.91196 A22 1.92789 -0.00039 -0.00212 0.00709 0.00498 1.93287 A23 1.86958 0.00073 -0.00199 -0.00113 -0.00311 1.86647 A24 1.89633 0.00244 0.00335 0.00183 0.00517 1.90150 A25 1.94223 -0.00162 -0.00247 -0.00110 -0.00357 1.93866 A26 1.91787 -0.00103 -0.00136 -0.00404 -0.00538 1.91249 A27 1.94269 -0.00023 -0.00257 0.00263 0.00005 1.94274 A28 1.91308 0.00225 0.00045 0.00953 0.00999 1.92307 A29 1.88252 -0.00096 -0.00009 -0.00502 -0.00513 1.87740 A30 1.91960 -0.00194 -0.00171 -0.00069 -0.00241 1.91719 A31 1.91036 0.00041 0.00217 -0.00477 -0.00260 1.90775 A32 1.89462 0.00052 0.00190 -0.00189 0.00001 1.89463 A33 1.92002 0.00038 -0.00284 0.00338 0.00054 1.92056 A34 1.92231 0.00039 0.00403 -0.00292 0.00111 1.92342 A35 1.93055 -0.00051 -0.00163 0.00052 -0.00110 1.92945 A36 1.89834 -0.00025 0.00126 -0.00141 -0.00016 1.89818 A37 1.89967 -0.00015 -0.00249 0.00176 -0.00071 1.89896 A38 1.89232 0.00013 0.00169 -0.00138 0.00032 1.89264 A39 1.98614 0.00037 0.00006 -0.00086 -0.00082 1.98531 A40 2.14897 0.00071 -0.00266 0.00260 -0.00011 2.14886 A41 2.14806 -0.00108 0.00261 -0.00184 0.00072 2.14878 A42 1.92749 0.00058 0.00080 -0.00002 0.00078 1.92828 A43 2.10715 -0.00017 0.00184 -0.00220 -0.00036 2.10679 A44 2.24837 -0.00041 -0.00271 0.00225 -0.00046 2.24791 A45 1.99289 -0.00094 -0.00091 -0.00086 -0.00178 1.99111 A46 2.08490 0.00080 0.00006 0.00122 0.00128 2.08618 A47 2.20534 0.00013 0.00085 -0.00036 0.00049 2.20583 A48 2.11304 0.00025 0.00169 -0.00136 0.00033 2.11337 A49 2.09085 0.00054 0.00020 0.00057 0.00077 2.09163 A50 2.07929 -0.00079 -0.00190 0.00079 -0.00111 2.07818 A51 2.10633 0.00049 0.00102 -0.00035 0.00067 2.10700 A52 2.09939 -0.00050 -0.00205 0.00127 -0.00078 2.09861 A53 2.07738 0.00001 0.00099 -0.00089 0.00011 2.07749 A54 2.08719 0.00056 0.00230 -0.00162 0.00068 2.08787 A55 2.09765 0.00031 0.00252 -0.00180 0.00072 2.09837 A56 2.09831 -0.00088 -0.00483 0.00343 -0.00140 2.09691 A57 2.09181 0.00041 0.00128 -0.00063 0.00065 2.09246 A58 2.09134 0.00080 0.00333 -0.00248 0.00085 2.09219 A59 2.10004 -0.00122 -0.00461 0.00310 -0.00151 2.09853 A60 2.08585 0.00086 0.00347 -0.00240 0.00107 2.08692 A61 2.09793 -0.00090 -0.00454 0.00315 -0.00139 2.09654 A62 2.09940 0.00004 0.00107 -0.00075 0.00032 2.09972 A63 2.10765 0.00009 -0.00030 0.00049 0.00020 2.10784 A64 2.08416 -0.00043 -0.00276 0.00214 -0.00062 2.08354 A65 2.09135 0.00033 0.00306 -0.00263 0.00042 2.09178 A66 2.10691 -0.00044 -0.00285 0.00223 -0.00061 2.10631 A67 2.13417 -0.00041 0.00119 -0.00184 -0.00063 2.13354 A68 2.04198 0.00085 0.00173 -0.00045 0.00129 2.04327 A69 2.09032 -0.00036 0.00004 -0.00079 -0.00074 2.08958 A70 2.09194 -0.00002 -0.00214 0.00214 0.00002 2.09195 A71 2.10091 0.00037 0.00209 -0.00138 0.00073 2.10164 A72 2.06704 0.00015 0.00231 -0.00236 -0.00004 2.06700 A73 2.07506 -0.00009 -0.00035 0.00025 -0.00010 2.07496 A74 2.14108 -0.00006 -0.00196 0.00211 0.00014 2.14122 A75 2.06153 0.00015 0.00167 -0.00153 0.00014 2.06166 A76 2.10212 -0.00027 -0.00350 0.00326 -0.00023 2.10188 A77 2.11954 0.00012 0.00182 -0.00173 0.00009 2.11964 A78 2.07773 -0.00004 -0.00014 0.00011 -0.00003 2.07770 A79 2.12062 0.00020 0.00174 -0.00146 0.00028 2.12090 A80 2.08483 -0.00016 -0.00160 0.00135 -0.00025 2.08458 A81 2.07201 0.00033 0.00224 -0.00214 0.00010 2.07211 A82 2.05728 0.00021 -0.00097 0.00164 0.00067 2.05795 A83 2.15372 -0.00054 -0.00134 0.00055 -0.00079 2.15293 A84 3.13853 0.00030 0.00292 -0.00249 0.00044 3.13896 A85 3.14089 0.00006 -0.00028 0.00475 0.00448 3.14537 D1 0.00107 0.00013 -0.00166 0.00679 0.00513 0.00620 D2 3.13690 -0.00044 0.00069 -0.01219 -0.01149 3.12541 D3 0.00521 -0.00009 0.00108 -0.00443 -0.00335 0.00187 D4 -3.11808 -0.00004 0.00430 -0.00616 -0.00187 -3.11995 D5 1.25720 0.00048 -0.05424 0.04999 -0.00425 1.25295 D6 -0.82991 -0.00217 -0.05990 0.04498 -0.01493 -0.84483 D7 -2.91830 -0.00114 -0.05588 0.04652 -0.00935 -2.92765 D8 0.00570 0.00009 0.00073 -0.00046 0.00028 0.00598 D9 3.07431 -0.00004 0.00106 -0.00139 -0.00033 3.07398 D10 -0.00693 -0.00014 -0.00096 -0.00024 -0.00120 -0.00813 D11 -3.13045 -0.00030 -0.00529 0.00265 -0.00264 -3.13310 D12 -3.06972 0.00000 -0.00090 0.00035 -0.00054 -3.07026 D13 0.08994 -0.00016 -0.00523 0.00324 -0.00199 0.08795 D14 -1.36210 -0.00056 -0.02498 0.02467 -0.00032 -1.36241 D15 2.77534 0.00027 -0.02013 0.02311 0.00298 2.77832 D16 0.73136 0.00007 -0.02363 0.02615 0.00252 0.73388 D17 1.69186 -0.00059 -0.02476 0.02393 -0.00083 1.69103 D18 -0.45389 0.00024 -0.01991 0.02237 0.00246 -0.45143 D19 -2.49787 0.00005 -0.02341 0.02542 0.00201 -2.49586 D20 -0.00280 -0.00003 -0.00033 0.00103 0.00070 -0.00210 D21 3.12955 0.00003 0.00047 0.00022 0.00069 3.13024 D22 -0.00117 -0.00004 -0.00021 -0.00116 -0.00137 -0.00254 D23 -3.13335 -0.00011 -0.00104 -0.00033 -0.00137 -3.13472 D24 0.00481 0.00009 0.00068 0.00079 0.00147 0.00628 D25 3.12723 0.00028 0.00528 -0.00224 0.00304 3.13027 D26 -0.00707 -0.00013 0.00174 -0.00715 -0.00541 -0.01248 D27 3.14029 0.00043 -0.00059 0.01180 0.01121 -3.13169 D28 0.01135 0.00005 -0.00089 0.00365 0.00276 0.01411 D29 -3.14105 0.00008 -0.00083 0.00337 0.00254 -3.13851 D30 1.24419 0.00028 -0.01114 0.02353 0.01239 1.25658 D31 -2.93257 0.00118 -0.00893 0.03174 0.02279 -2.90978 D32 -0.81872 0.00048 -0.00998 0.02723 0.01724 -0.80148 D33 -2.92467 -0.00054 -0.01103 0.01846 0.00744 -2.91723 D34 -0.81825 0.00036 -0.00882 0.02667 0.01785 -0.80040 D35 1.29560 -0.00033 -0.00987 0.02216 0.01230 1.30789 D36 -0.84226 -0.00013 -0.01093 0.02096 0.01004 -0.83222 D37 1.26417 0.00077 -0.00873 0.02917 0.02044 1.28461 D38 -2.90517 0.00007 -0.00977 0.02466 0.01489 -2.89028 D39 -0.92978 -0.00042 -0.03502 -0.03403 -0.06904 -0.99882 D40 1.19775 -0.00150 -0.03856 -0.02667 -0.06520 1.13255 D41 -3.02568 -0.00018 -0.03610 -0.02654 -0.06263 -3.08830 D42 -3.02520 -0.00149 -0.04132 -0.03630 -0.07763 -3.10283 D43 -0.89767 -0.00256 -0.04486 -0.02893 -0.07380 -0.97147 D44 1.16209 -0.00124 -0.04240 -0.02881 -0.07122 1.09087 D45 1.12924 -0.00041 -0.03956 -0.03359 -0.07316 1.05608 D46 -3.02641 -0.00148 -0.04310 -0.02623 -0.06933 -3.09574 D47 -0.96666 -0.00016 -0.04064 -0.02610 -0.06675 -1.03341 D48 0.08246 0.00032 -0.00199 0.01151 0.00952 0.09198 D49 -3.07620 0.00070 0.00656 0.00681 0.01338 -3.06282 D50 2.16965 -0.00038 0.00077 0.00702 0.00778 2.17743 D51 -0.98901 -0.00000 0.00932 0.00232 0.01164 -0.97737 D52 -2.01235 0.00095 0.00248 0.00592 0.00840 -2.00395 D53 1.11218 0.00132 0.01102 0.00123 0.01226 1.12444 D54 1.02111 0.00074 -0.00539 0.01436 0.00896 1.03007 D55 3.11347 0.00092 -0.00310 0.01291 0.00980 3.12327 D56 -1.07814 0.00101 0.00056 0.00965 0.01021 -1.06793 D57 -1.10264 -0.00062 -0.00309 0.00103 -0.00206 -1.10470 D58 0.98972 -0.00044 -0.00080 -0.00042 -0.00122 0.98851 D59 3.08129 -0.00036 0.00286 -0.00368 -0.00081 3.08048 D60 3.10047 -0.00033 -0.00571 0.00670 0.00098 3.10145 D61 -1.09035 -0.00015 -0.00342 0.00524 0.00182 -1.08853 D62 1.00122 -0.00007 0.00024 0.00198 0.00222 1.00344 D63 2.33557 -0.00009 -0.01416 -0.00041 -0.01457 2.32100 D64 -0.81232 -0.00070 -0.01160 -0.02114 -0.03273 -0.84505 D65 -1.80631 -0.00017 -0.01819 0.00871 -0.00947 -1.81578 D66 1.32899 -0.00078 -0.01563 -0.01201 -0.02763 1.30135 D67 0.28336 -0.00051 -0.01539 0.00134 -0.01406 0.26930 D68 -2.86453 -0.00112 -0.01284 -0.01938 -0.03223 -2.89675 D69 -0.01035 0.00005 -0.00036 0.00149 0.00113 -0.00922 D70 -3.14026 0.00001 -0.00042 0.00178 0.00137 -3.13889 D71 3.11105 -0.00001 -0.00383 0.00334 -0.00049 3.11056 D72 -0.01885 -0.00005 -0.00388 0.00362 -0.00026 -0.01912 D73 2.89967 0.00006 -0.00965 0.01234 0.00269 2.90235 D74 -0.24131 0.00004 -0.01016 0.01254 0.00237 -0.23894 D75 -0.25417 0.00009 -0.00960 0.01202 0.00242 -0.25175 D76 2.88803 0.00007 -0.01011 0.01222 0.00211 2.89015 D77 3.13464 -0.00002 -0.00218 0.00194 -0.00024 3.13440 D78 -0.02103 -0.00007 -0.00525 0.00450 -0.00075 -0.02178 D79 -0.00756 -0.00001 -0.00167 0.00174 0.00007 -0.00749 D80 3.11995 -0.00005 -0.00474 0.00430 -0.00044 3.11951 D81 -3.13853 0.00005 0.00250 -0.00191 0.00059 -3.13795 D82 -0.00460 0.00004 0.00261 -0.00231 0.00030 -0.00430 D83 0.00366 0.00003 0.00200 -0.00172 0.00028 0.00394 D84 3.13759 0.00003 0.00211 -0.00211 -0.00000 3.13759 D85 0.00662 -0.00002 -0.00019 -0.00019 -0.00037 0.00625 D86 3.13997 -0.00003 -0.00091 0.00053 -0.00038 3.13959 D87 -3.12106 0.00003 0.00288 -0.00274 0.00014 -3.12092 D88 0.01228 0.00002 0.00216 -0.00202 0.00013 0.01242 D89 3.13707 0.00002 0.00187 -0.00179 0.00008 3.13715 D90 -0.00178 0.00004 0.00176 -0.00142 0.00034 -0.00144 D91 0.00372 0.00002 0.00256 -0.00248 0.00008 0.00380 D92 -3.13512 0.00003 0.00245 -0.00212 0.00033 -3.13479 D93 -3.14090 0.00000 -0.00155 0.00181 0.00026 -3.14064 D94 0.00499 -0.00003 -0.00243 0.00238 -0.00006 0.00493 D95 -0.00205 -0.00001 -0.00144 0.00145 0.00001 -0.00204 D96 -3.13935 -0.00004 -0.00233 0.00202 -0.00031 -3.13966 D97 0.00107 -0.00002 -0.00045 0.00013 -0.00032 0.00076 D98 -3.13282 -0.00002 -0.00054 0.00051 -0.00003 -3.13285 D99 3.13837 0.00000 0.00043 -0.00042 -0.00000 3.13837 D100 0.00447 0.00001 0.00034 -0.00005 0.00029 0.00476 D101 3.12859 0.00011 0.00314 -0.00132 0.00184 3.13044 D102 -0.00805 0.00004 -0.00344 0.00393 0.00049 -0.00756 D103 0.00320 -0.00023 -0.00497 0.00315 -0.00181 0.00139 D104 -3.13345 -0.00030 -0.01155 0.00840 -0.00316 -3.13661 D105 0.03280 0.00026 0.00098 -0.00102 -0.00002 0.03277 D106 -3.12970 -0.00009 -0.00285 0.00156 -0.00128 -3.13097 D107 -3.12526 0.00061 0.00922 -0.00552 0.00369 -3.12157 D108 -0.00457 0.00026 0.00538 -0.00294 0.00244 -0.00213 D109 3.13876 0.00011 0.00272 -0.00181 0.00091 3.13967 D110 -0.00197 0.00005 0.00128 -0.00140 -0.00011 -0.00208 D111 -0.00781 0.00018 0.00935 -0.00707 0.00227 -0.00554 D112 3.13465 0.00011 0.00792 -0.00666 0.00125 3.13590 D113 -3.13897 0.00007 0.00090 -0.00039 0.00050 -3.13846 D114 0.00283 -0.00012 -0.00368 0.00235 -0.00133 0.00149 D115 0.00175 0.00014 0.00233 -0.00081 0.00153 0.00328 D116 -3.13964 -0.00006 -0.00224 0.00194 -0.00031 -3.13995 D117 -0.00288 -0.00012 -0.00204 0.00110 -0.00094 -0.00382 D118 3.13852 -0.00026 -0.00484 0.00272 -0.00211 3.13640 D119 3.13851 0.00008 0.00261 -0.00168 0.00092 3.13942 D120 -0.00328 -0.00006 -0.00019 -0.00006 -0.00026 -0.00354 D121 3.12533 -0.00043 -0.00564 0.00333 -0.00231 3.12302 D122 0.00448 -0.00008 -0.00188 0.00081 -0.00106 0.00341 D123 -0.01607 -0.00030 -0.00290 0.00174 -0.00116 -0.01723 D124 -3.13692 0.00006 0.00085 -0.00077 0.00009 -3.13684 Item Value Threshold Converged? Maximum Force 0.004510 0.000002 NO RMS Force 0.000874 0.000001 NO Maximum Displacement 0.404422 0.000006 NO RMS Displacement 0.111791 0.000004 NO Predicted change in Energy=-5.695256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901672 8.068606 6.705150 2 9 0 -1.694245 11.025915 3.035292 3 9 0 2.324867 9.166177 -0.072117 4 8 0 1.198125 8.339883 4.508142 5 7 0 1.077562 11.316994 4.965183 6 7 0 2.366106 11.123163 5.315365 7 7 0 2.139704 13.049866 4.161056 8 7 0 -0.467369 7.327233 6.523707 9 7 0 3.553116 3.979605 12.043286 10 6 0 2.959978 12.187949 4.812231 11 6 0 0.962939 12.461614 4.276080 12 6 0 0.054266 10.336271 5.243617 13 6 0 0.076311 9.148829 4.250068 14 6 0 -1.243995 8.330427 4.408703 15 6 0 -1.255065 7.109533 3.488071 16 6 0 -1.415093 7.894845 5.834763 17 6 0 -2.173056 7.337381 8.069825 18 6 0 -0.873208 7.010727 7.800576 19 6 0 2.803777 4.496263 11.324220 20 6 0 0.069803 6.367180 8.719620 21 6 0 -0.198235 6.286953 10.090853 22 6 0 0.691811 5.671320 10.948925 23 6 0 1.878200 5.128415 10.442417 24 6 0 2.161045 5.206731 9.075237 25 6 0 1.260233 5.821705 8.226522 26 6 0 0.203031 9.636921 2.819283 27 6 0 1.230517 9.177693 2.000667 28 6 0 1.319499 9.625546 0.695907 29 6 0 0.419714 10.522904 0.151682 30 6 0 -0.608482 10.989210 0.958758 31 6 0 -0.694914 10.539218 2.261349 32 1 0 4.019067 12.351376 4.926394 33 1 0 0.017973 12.819127 3.902636 34 1 0 1.008818 7.879191 5.344834 35 1 0 -2.071642 8.987466 4.145370 36 1 0 -2.736330 7.174332 8.972452 37 1 0 -1.101899 6.719752 10.494858 38 1 0 0.477785 5.615550 12.006104 39 1 0 3.076488 4.785483 8.686006 40 1 0 1.470300 5.877531 7.168942 41 1 0 1.949745 8.473008 2.386136 42 1 0 0.522868 10.847353 -0.872951 43 1 0 -1.338706 11.694643 0.591480 44 1 0 -0.904316 10.845308 5.220045 45 1 0 0.220542 9.954143 6.247148 46 1 0 -0.408200 6.464148 3.714210 47 1 0 -2.173486 6.542932 3.626417 48 1 0 -1.193634 7.416590 2.445434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865328 0.000000 3 F 8.628598 5.409979 0.000000 4 O 4.659267 4.213059 4.788641 0.000000 5 N 5.423450 3.390004 5.617488 3.014401 0.000000 6 N 6.245903 4.657751 5.732055 3.124490 1.349275 7 N 7.529995 4.479161 5.747789 4.815701 2.185774 8 N 2.551154 5.230155 7.394808 2.803896 4.553460 9 N 9.320940 12.582895 13.236016 9.018669 10.491196 10 C 7.410200 5.115626 5.778523 4.243137 2.079771 11 C 6.335149 3.265182 5.623306 4.134953 1.340954 12 C 4.001993 2.899931 5.897607 2.415554 1.444464 13 C 4.007829 2.852018 4.872123 1.406934 2.492957 14 C 2.844312 3.058536 5.789041 2.444162 3.823465 15 C 3.739082 3.966855 5.451663 2.927874 5.032469 16 C 1.731382 4.209343 7.105970 2.964268 4.322106 17 C 1.711113 6.259478 9.479821 5.005542 6.003552 18 C 2.536480 6.285202 8.766580 4.110619 5.512612 19 C 8.163920 11.470610 12.325337 7.988144 9.483646 20 C 3.972732 7.558258 9.498122 4.785520 6.293809 21 C 4.684639 8.629992 10.860107 6.109910 7.293933 22 C 6.055553 9.848378 11.676654 6.990083 8.235751 23 C 6.742333 10.119702 11.272020 6.781714 8.302988 24 C 6.280027 9.230769 9.968857 5.621584 7.443237 25 C 4.968359 7.922223 9.010346 4.491261 6.392801 26 C 5.215243 2.361275 3.617178 2.350482 2.862226 27 C 6.359026 3.611178 2.343964 2.643938 3.659011 28 C 7.506887 4.064038 1.345973 4.025022 4.598505 29 C 7.746168 3.610685 2.349554 4.934598 4.922717 30 C 6.841759 2.343549 3.604259 4.783398 4.359086 31 C 5.542659 1.354446 4.055783 3.669980 3.325256 32 H 8.330829 6.162390 6.164489 4.921863 3.118317 33 H 6.240661 2.626706 5.870644 4.671512 2.123238 34 H 4.144668 4.747885 5.721159 0.973717 3.459385 35 H 2.843541 2.351591 6.094951 3.352961 4.002035 36 H 2.442893 7.153357 10.554022 6.063704 6.911268 37 H 4.406867 8.633600 11.374914 6.614809 7.514119 38 H 6.748209 10.698843 12.724074 8.010013 9.079689 39 H 7.102189 9.676438 9.821411 5.797978 7.778230 40 H 4.912235 7.321699 7.998650 3.635534 5.882054 41 H 6.507970 4.496377 2.581512 2.255120 3.937060 42 H 8.767926 4.496870 2.591310 5.974910 5.883202 43 H 7.277910 2.558480 4.500585 5.747188 5.011013 44 H 3.728946 2.330184 6.422934 3.347271 2.053115 45 H 3.676035 3.889875 6.706876 2.566251 2.057980 46 H 4.211581 4.787960 5.395079 2.594029 5.227096 47 H 3.512341 4.547113 6.387154 3.920998 5.929020 48 H 4.635483 3.691311 4.666793 3.290554 5.169200 6 7 8 9 10 6 N 0.000000 7 N 2.257404 0.000000 8 N 4.888533 6.717698 0.000000 9 N 9.884550 12.099459 7.605042 0.000000 10 C 1.318938 1.356385 6.188895 10.955222 0.000000 11 C 2.200101 1.320623 5.784417 11.789105 2.085789 12 C 2.443144 3.589510 3.311351 9.944076 3.472458 13 C 3.205622 4.414023 2.963653 9.977139 4.227034 14 C 4.653412 5.812388 2.466331 10.011433 5.719852 15 C 5.706234 6.874949 3.143716 10.300814 6.731293 16 C 4.998927 6.481675 1.301924 8.863293 6.214302 17 C 6.520980 8.155419 2.302162 7.736414 7.777401 18 C 5.794959 7.667786 1.376690 6.839637 7.101207 19 C 8.956210 11.176584 6.462176 1.159957 10.079307 20 C 6.283417 8.350046 2.456071 5.374081 7.583017 21 C 7.264300 9.293301 3.725473 4.817519 8.524079 22 C 8.016411 10.129881 4.865008 3.499513 9.234178 23 C 7.903272 10.113024 5.068805 2.586096 9.094298 24 C 7.013048 9.255506 4.232658 3.500431 8.218814 25 C 6.148434 8.339532 2.854961 4.818540 7.421292 26 C 3.621910 4.147197 4.416657 11.327424 4.252099 27 C 4.007697 4.526326 5.173481 11.544210 4.467390 28 C 4.967659 4.940238 6.514476 12.869682 5.118711 29 C 5.550890 5.041724 7.183449 13.929940 5.562916 30 C 5.276945 4.696120 6.663231 13.759369 5.387035 31 C 4.363238 4.236425 5.341940 12.520406 4.752215 32 H 2.095730 2.146074 6.922538 10.997901 1.077688 33 H 3.222705 2.149829 6.104627 12.526155 3.143429 34 H 3.516596 5.423662 1.968129 8.157787 4.759841 35 H 5.061986 5.851391 3.314597 10.913004 6.000417 36 H 7.416361 9.024807 3.341843 7.693727 8.654000 37 H 7.631790 9.523412 4.067149 5.619181 8.870866 38 H 8.869360 10.935072 5.820640 3.483584 10.055323 39 H 7.213324 9.468514 4.867746 3.485391 8.355609 40 H 5.635146 7.806271 2.504501 5.630229 6.898884 41 H 3.972034 4.912641 4.926940 10.771352 4.550526 42 H 6.462883 5.727691 8.251204 14.939128 6.329139 43 H 6.030532 5.165059 7.417872 14.649082 6.044566 44 H 3.283588 3.904816 3.777209 10.656603 4.111175 45 H 2.615010 4.197435 2.729535 8.966402 3.814890 46 H 5.653927 7.075532 2.939675 9.551884 6.731431 47 H 6.666255 7.824936 3.452572 10.498014 7.721711 48 H 5.886165 6.766705 4.143399 11.245589 6.754265 11 12 13 14 15 11 C 0.000000 12 C 2.505773 0.000000 13 C 3.429480 1.548433 0.000000 14 C 4.685601 2.531003 1.561460 0.000000 15 C 5.846817 3.899760 2.551848 1.529139 0.000000 16 C 5.379582 2.910160 2.511577 1.500884 2.479776 17 C 7.105261 4.684203 4.788689 3.905523 4.678364 18 C 6.745789 4.296218 4.251961 3.658400 4.330506 19 C 10.794062 8.867877 8.895452 8.883110 9.203729 20 C 7.595055 5.276032 5.264457 4.915730 5.447520 21 C 8.560745 6.321110 6.510030 6.128314 6.737230 22 C 9.524099 7.397214 7.572754 7.320703 7.843669 23 C 9.624823 7.581294 7.599718 7.510438 7.880680 24 C 8.780700 6.740327 6.570274 6.567214 6.819596 25 C 7.731932 5.543770 5.318234 5.209663 5.517078 26 C 3.267814 2.527572 1.517049 2.515367 2.993495 27 C 4.004153 3.639037 2.528404 3.555236 3.559181 28 C 4.581272 4.773637 3.795370 4.694006 4.555752 29 C 4.589591 5.108443 4.336216 5.069232 5.058406 30 C 3.954992 4.384699 3.832579 4.401719 4.676258 31 C 3.240868 3.081620 2.546168 3.129118 3.685288 32 H 3.126496 4.458803 5.124359 6.643483 7.573782 33 H 1.077143 2.822077 3.687167 4.690106 5.864465 34 H 4.705628 2.637926 1.918349 2.480952 3.027393 35 H 4.614702 2.746800 2.156549 1.089057 2.150691 36 H 7.980968 5.629343 5.840420 4.938768 5.681266 37 H 8.712389 6.480081 6.803381 6.297281 7.019292 38 H 10.337178 8.258075 8.532370 8.249581 8.819957 39 H 9.101512 7.196882 6.907778 7.037650 7.154166 40 H 7.209453 5.058892 4.600481 4.582904 4.742811 41 H 4.522682 3.902536 2.727770 3.782999 3.652963 42 H 5.414058 6.155745 5.415692 6.111677 6.012558 43 H 4.411586 5.042611 4.676399 5.089019 5.424064 44 H 2.643890 1.085612 2.186442 2.664261 4.132648 45 H 3.274702 1.086621 2.158162 2.856782 4.228680 46 H 6.177808 4.188830 2.780180 2.159599 1.088505 47 H 6.729786 4.686965 3.498746 2.161264 1.087967 48 H 5.783973 4.232213 2.805373 2.166116 1.088645 16 17 18 19 20 16 C 0.000000 17 C 2.425031 0.000000 18 C 2.222549 1.367041 0.000000 19 C 7.712546 6.590289 5.679685 0.000000 20 C 3.586234 2.528624 1.465628 4.214129 0.000000 21 C 4.709603 3.014610 2.494957 3.706729 1.399487 22 C 5.961355 4.390039 3.762366 2.445814 2.416799 23 C 6.303125 5.188583 4.253548 1.426144 2.787986 24 C 5.524073 4.933046 3.753112 2.444544 2.417932 25 C 4.144369 3.756235 2.479270 3.706084 1.399219 26 C 3.840088 6.204987 5.733103 10.272498 6.747068 27 C 4.831691 7.197619 6.539139 10.550809 7.374995 28 C 6.072986 8.473978 7.881723 11.894270 8.749780 29 C 6.524616 8.920033 8.515433 12.916260 9.529010 30 C 5.831050 8.145614 7.918894 12.698216 9.058378 31 C 4.503404 6.795223 6.570013 11.440882 7.726574 32 H 7.086317 8.565261 7.792163 10.203525 8.111464 33 H 5.480451 7.226037 7.051641 11.493941 8.051933 34 H 2.472978 4.224152 3.213553 7.100644 3.815378 35 H 2.116348 4.258452 4.324843 9.771208 5.689943 36 H 3.479928 1.076383 2.207099 6.587538 2.930837 37 H 4.816162 2.722063 2.719581 4.570126 2.156076 38 H 6.845701 5.048362 4.632296 2.669832 3.395935 39 H 6.162144 5.869376 4.619069 2.667995 3.397506 40 H 3.764981 4.027008 2.678642 4.577379 2.146101 41 H 4.852776 7.112767 6.278812 9.820041 6.934097 42 H 7.580661 9.978033 9.586386 13.939508 10.596916 43 H 6.475826 8.695258 8.609693 13.570872 9.820001 44 H 3.056796 4.694305 4.622133 9.556217 5.766243 45 H 2.661967 3.987343 3.503301 7.889120 4.359144 46 H 2.749086 4.780024 4.148899 8.491267 5.029117 47 H 2.698078 4.513870 4.396949 9.392453 5.568119 48 H 3.430062 5.709581 5.380050 10.165650 6.485595 21 22 23 24 25 21 C 0.000000 22 C 1.381113 0.000000 23 C 2.403620 1.399577 0.000000 24 C 2.786496 2.425943 1.398326 0.000000 25 C 2.412326 2.785175 2.402649 1.382017 0.000000 26 C 8.016174 9.058476 9.013600 7.911849 6.701626 27 C 8.709122 9.625807 9.385056 8.166024 7.072821 28 C 10.085372 11.007010 10.748525 9.510378 8.436995 29 C 10.821842 11.840285 11.710120 10.532035 9.381406 30 C 10.279820 11.391846 11.422447 10.343334 9.111290 31 C 8.923541 10.054522 10.140393 9.111585 7.852440 32 H 9.013019 9.589821 9.337076 8.468240 7.819119 33 H 9.000560 10.059592 10.265292 9.449715 8.318841 34 H 5.149457 6.031669 5.857299 4.731340 3.549731 35 H 6.793467 8.057410 8.375340 7.517525 6.146482 36 H 2.912076 4.232923 5.257419 5.278854 4.284686 37 H 1.080344 2.126683 3.378770 3.866698 3.395807 38 H 2.139152 1.080067 2.154896 3.404479 3.865225 39 H 3.866759 3.404732 2.153713 1.080272 2.140949 40 H 3.389572 3.864821 3.382779 2.135664 1.079685 41 H 8.291883 9.096879 8.723249 7.446964 6.450964 42 H 11.896312 12.906456 12.750715 11.552778 10.421193 43 H 10.990081 12.152370 12.268039 11.239012 9.976961 44 H 6.708347 7.882756 8.227905 7.486821 6.241856 45 H 5.328951 6.377411 6.605737 5.856753 4.698502 46 H 6.382559 7.360686 7.230531 6.076407 4.853593 47 H 6.764324 7.911306 8.054494 7.089656 5.785461 48 H 7.792261 8.883143 8.866997 7.751879 6.479668 26 27 28 29 30 26 C 0.000000 27 C 1.391671 0.000000 28 C 2.399032 1.382349 0.000000 29 C 2.819222 2.426055 1.382406 0.000000 30 C 2.439014 2.783718 2.376085 1.387803 0.000000 31 C 1.389868 2.372549 2.709846 2.386075 1.380836 32 H 5.135204 5.138887 5.710940 6.252722 6.245947 33 H 3.366650 4.283433 4.709144 4.416299 3.522423 34 H 3.180773 3.594260 4.975821 5.857054 5.614761 35 H 2.711907 3.942105 4.879117 4.951158 4.037613 36 H 7.250220 8.267715 9.537264 9.948846 9.126902 37 H 8.314275 9.145103 10.503630 11.124772 10.459873 38 H 10.032178 10.647264 12.029510 12.830153 12.332885 39 H 8.137054 8.209316 9.505519 10.621258 10.572398 40 H 5.887149 6.136744 7.481346 8.480870 8.307646 41 H 2.143203 1.078173 2.140661 3.396447 3.861762 42 H 3.898722 3.397972 2.142137 1.079713 2.157599 43 H 3.402099 3.862869 3.370181 2.158341 1.079702 44 H 2.906902 4.207475 5.186617 5.248362 4.273967 45 H 3.442557 4.433455 5.668506 6.125183 5.452130 46 H 3.352758 3.603463 4.699950 5.463565 5.301775 47 H 3.983976 4.601332 5.503757 5.885460 5.416182 48 H 2.649587 3.029159 3.775735 4.184899 3.913595 31 32 33 34 35 31 C 0.000000 32 H 5.710342 0.000000 33 H 2.898278 4.156396 0.000000 34 H 4.414331 5.407137 5.240675 0.000000 35 H 2.802294 7.001617 4.371160 3.486578 0.000000 36 H 7.780022 9.423787 8.071736 5.261424 5.199037 37 H 9.085407 9.431186 9.050628 5.685259 6.811676 38 H 10.980800 10.393956 10.852149 7.055395 8.925275 39 H 9.413031 8.500934 9.837407 5.000972 8.048433 40 H 7.106613 7.309987 7.807930 2.747177 5.599914 41 H 3.358425 5.077080 4.992020 3.160989 4.419404 42 H 3.376652 6.936707 5.191247 6.907024 5.947622 43 H 2.130244 6.923042 3.750840 6.531685 4.527266 44 H 2.981849 5.156954 2.546005 3.531785 2.443186 45 H 4.131219 4.681871 3.707547 2.396033 3.256692 46 H 4.335805 7.465222 6.372039 2.582483 3.052880 47 H 4.474359 8.589277 6.653526 3.855594 2.501086 48 H 3.167557 7.594705 5.725281 3.670329 2.475547 36 37 38 39 40 36 H 0.000000 37 H 2.279414 0.000000 38 H 4.686511 2.449190 0.000000 39 H 6.291066 4.946945 4.297129 0.000000 40 H 4.757108 4.288037 4.944882 2.464527 0.000000 41 H 8.186906 8.839559 10.142757 7.386186 5.462747 42 H 11.002065 12.202624 13.901218 11.603486 9.500990 43 H 9.624306 11.085239 13.059428 11.521796 9.219128 44 H 5.559937 6.699470 8.678201 8.036241 5.840874 45 H 4.888530 5.500288 7.214924 6.389014 4.362381 46 H 5.794279 6.820831 8.382159 6.299184 3.975934 47 H 5.412537 6.953779 8.837897 7.500019 5.125370 48 H 6.711227 8.080051 9.871362 8.006335 5.637089 41 42 43 44 45 41 H 0.000000 42 H 4.277282 0.000000 43 H 4.941016 2.515535 0.000000 44 H 4.669530 6.257912 4.725853 0.000000 45 H 4.482334 7.182273 6.119410 1.764772 0.000000 46 H 3.370342 6.412598 6.162416 4.659210 4.357884 47 H 4.718530 6.785475 6.037204 4.760345 4.923003 48 H 3.316681 5.072297 4.664755 4.420213 4.784569 46 47 48 46 H 0.000000 47 H 1.769223 0.000000 48 H 1.770267 1.765816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392272 0.0699888 0.0654564 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.9558765350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.9160497306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.060762 0.002465 -0.007762 Rot= 0.999998 -0.000375 -0.000731 0.001538 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1304 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2971 2944. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56001167 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000275873 0.000774528 -0.000259342 2 9 -0.000796642 0.000621090 0.000509700 3 9 -0.001139680 0.000464941 0.000678313 4 8 -0.002104963 -0.000293964 0.001099216 5 7 0.000552322 -0.000969640 0.001097551 6 7 0.000138684 -0.001196675 0.000412108 7 7 -0.001150075 -0.000242845 -0.000141140 8 7 -0.000066186 0.000744215 -0.000070839 9 7 -0.000622706 0.000621722 -0.000799452 10 6 -0.001988915 0.000092014 -0.000330964 11 6 0.001672317 0.001743473 -0.000182283 12 6 0.001310926 0.000292493 -0.000477788 13 6 0.000170128 -0.000064161 0.000130484 14 6 0.000751711 -0.000006527 0.000182758 15 6 0.000039495 -0.000145685 0.000247610 16 6 0.000409100 -0.000476867 -0.000523337 17 6 -0.000042416 -0.000112702 -0.000062092 18 6 0.000493903 -0.000145796 -0.000204087 19 6 0.000905584 -0.001052071 0.001399152 20 6 0.000367247 -0.000095489 0.000108993 21 6 0.000539000 -0.000365525 -0.000787193 22 6 0.000404010 -0.000024386 -0.000944461 23 6 0.000124042 0.000084830 -0.000026612 24 6 -0.000949935 0.000342966 0.000694790 25 6 -0.000603145 0.000339461 0.000219830 26 6 0.000037366 -0.000376740 -0.000767753 27 6 -0.000276702 -0.000097113 0.000304543 28 6 0.001021651 -0.000215518 -0.000748038 29 6 0.000126904 -0.000277409 0.000033774 30 6 0.000032460 -0.000245550 0.000275056 31 6 0.000618780 0.000001457 -0.000502943 32 1 -0.000221345 -0.000074353 -0.000024703 33 1 0.000116286 0.000157397 -0.000324784 34 1 0.000645413 0.000075388 -0.000810477 35 1 -0.000180454 0.000313525 -0.000089683 36 1 0.000101764 -0.000005812 -0.000126641 37 1 -0.000177059 0.000133599 -0.000034279 38 1 0.000354264 -0.000165828 0.000073358 39 1 0.000040833 -0.000028792 0.000310374 40 1 -0.000243034 0.000174208 -0.000107589 41 1 0.000062091 0.000173142 0.000197988 42 1 0.000163531 -0.000056818 0.000089399 43 1 -0.000082988 0.000077700 0.000093737 44 1 -0.000400522 0.000142950 -0.000428430 45 1 0.000055833 -0.000435813 0.000431689 46 1 0.000118194 0.000148455 -0.000028566 47 1 -0.000164950 -0.000328340 0.000021387 48 1 0.000113749 -0.000019136 0.000191664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104963 RMS 0.000561794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183497 RMS 0.000452642 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.85D-04 DEPred=-5.70D-04 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.5227D-01 6.8439D-01 Trust test= 8.52D-01 RLast= 2.28D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00495 0.00639 0.00817 Eigenvalues --- 0.01185 0.01219 0.01385 0.01524 0.01691 Eigenvalues --- 0.01732 0.01742 0.01769 0.01847 0.01852 Eigenvalues --- 0.02053 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02226 0.02228 0.02244 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02390 0.02455 Eigenvalues --- 0.02495 0.02554 0.02594 0.04336 0.04550 Eigenvalues --- 0.05039 0.05314 0.05423 0.05648 0.05690 Eigenvalues --- 0.05917 0.07011 0.07603 0.09623 0.12654 Eigenvalues --- 0.15580 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16168 0.16525 Eigenvalues --- 0.17493 0.18879 0.20276 0.21991 0.22322 Eigenvalues --- 0.22474 0.22834 0.23307 0.23487 0.23716 Eigenvalues --- 0.23792 0.24393 0.24648 0.24946 0.24977 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25189 Eigenvalues --- 0.26047 0.27675 0.27839 0.29511 0.30018 Eigenvalues --- 0.31068 0.31775 0.33642 0.34779 0.34958 Eigenvalues --- 0.34982 0.35053 0.35140 0.35212 0.35841 Eigenvalues --- 0.35942 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36199 0.36225 0.36295 0.36374 0.36491 Eigenvalues --- 0.39017 0.39749 0.41401 0.42163 0.42939 Eigenvalues --- 0.43572 0.43782 0.44959 0.46075 0.46748 Eigenvalues --- 0.47269 0.47335 0.47500 0.47833 0.47964 Eigenvalues --- 0.48488 0.48834 0.49049 0.49956 0.52554 Eigenvalues --- 0.53262 0.53689 0.54491 0.56806 0.60291 Eigenvalues --- 0.63824 0.65177 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.78840230D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57829 0.20047 0.25855 -0.03731 Iteration 1 RMS(Cart)= 0.02626643 RMS(Int)= 0.00008021 Iteration 2 RMS(Cart)= 0.00019319 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27184 -0.00012 0.00113 -0.00101 0.00012 3.27195 R2 3.23354 0.00049 0.00019 0.00096 0.00116 3.23470 R3 2.55953 0.00110 0.00050 0.00103 0.00153 2.56106 R4 2.54352 -0.00140 -0.00112 -0.00097 -0.00209 2.54143 R5 2.65872 -0.00098 -0.00119 -0.00069 -0.00189 2.65683 R6 1.84006 -0.00086 -0.00107 -0.00033 -0.00140 1.83866 R7 2.54976 -0.00096 0.00057 -0.00176 -0.00119 2.54857 R8 2.53404 0.00137 0.00044 0.00166 0.00210 2.53613 R9 2.72964 -0.00106 -0.00096 -0.00129 -0.00225 2.72739 R10 2.49243 -0.00003 -0.00011 -0.00003 -0.00014 2.49229 R11 2.56320 -0.00027 0.00010 -0.00042 -0.00032 2.56288 R12 2.49562 -0.00218 -0.00029 -0.00256 -0.00284 2.49277 R13 2.46028 -0.00049 -0.00060 0.00004 -0.00056 2.45972 R14 2.60157 -0.00054 -0.00015 -0.00047 -0.00062 2.60095 R15 2.19200 -0.00117 -0.00012 -0.00052 -0.00064 2.19136 R16 2.03653 -0.00023 0.00014 -0.00063 -0.00049 2.03604 R17 2.03551 0.00007 0.00007 0.00011 0.00017 2.03568 R18 2.92611 -0.00036 -0.00087 0.00026 -0.00061 2.92550 R19 2.05151 0.00043 0.00011 0.00079 0.00090 2.05241 R20 2.05342 0.00056 0.00035 0.00045 0.00080 2.05422 R21 2.95073 -0.00168 -0.00120 -0.00118 -0.00237 2.94836 R22 2.86681 -0.00015 0.00112 -0.00173 -0.00060 2.86620 R23 2.88965 0.00002 -0.00013 0.00016 0.00003 2.88969 R24 2.83626 -0.00138 -0.00115 -0.00088 -0.00203 2.83423 R25 2.05802 0.00035 0.00011 0.00057 0.00068 2.05870 R26 2.05698 0.00000 -0.00001 -0.00013 -0.00013 2.05684 R27 2.05596 0.00031 -0.00005 0.00064 0.00059 2.05655 R28 2.05724 -0.00018 0.00004 -0.00029 -0.00025 2.05699 R29 2.58333 0.00033 0.00012 0.00017 0.00029 2.58362 R30 2.03407 -0.00016 0.00005 -0.00034 -0.00029 2.03378 R31 2.76964 0.00018 -0.00017 0.00054 0.00037 2.77000 R32 2.69502 0.00075 0.00005 0.00116 0.00121 2.69623 R33 2.64465 -0.00070 -0.00007 -0.00097 -0.00104 2.64360 R34 2.64414 -0.00102 0.00001 -0.00144 -0.00143 2.64271 R35 2.60993 0.00028 -0.00018 0.00051 0.00033 2.61025 R36 2.04155 0.00019 0.00012 0.00028 0.00040 2.04195 R37 2.64482 -0.00092 0.00013 -0.00144 -0.00130 2.64351 R38 2.04103 0.00001 0.00009 -0.00005 0.00004 2.04107 R39 2.64245 -0.00065 0.00000 -0.00097 -0.00097 2.64149 R40 2.61163 0.00043 -0.00018 0.00072 0.00054 2.61217 R41 2.04142 -0.00007 0.00011 -0.00020 -0.00009 2.04133 R42 2.04031 0.00007 0.00005 0.00005 0.00011 2.04042 R43 2.62988 -0.00054 0.00017 -0.00094 -0.00077 2.62911 R44 2.62647 0.00018 0.00007 0.00002 0.00008 2.62656 R45 2.61226 -0.00014 0.00021 -0.00032 -0.00012 2.61215 R46 2.03745 -0.00000 -0.00011 0.00013 0.00003 2.03748 R47 2.61237 -0.00035 0.00012 -0.00044 -0.00032 2.61205 R48 2.62257 0.00019 -0.00019 0.00037 0.00018 2.62274 R49 2.04036 -0.00009 0.00004 -0.00018 -0.00014 2.04022 R50 2.60940 -0.00034 -0.00002 -0.00045 -0.00047 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-0.00044 -0.00088 -3.14083 D117 -0.00382 -0.00004 -0.00028 -0.00092 -0.00120 -0.00502 D118 3.13640 -0.00009 -0.00056 -0.00208 -0.00263 3.13377 D119 3.13942 0.00004 0.00014 0.00115 0.00129 3.14072 D120 -0.00354 -0.00000 -0.00014 -0.00001 -0.00014 -0.00368 D121 3.12302 -0.00009 -0.00121 -0.00140 -0.00261 3.12041 D122 0.00341 -0.00004 -0.00002 -0.00122 -0.00124 0.00217 D123 -0.01723 -0.00004 -0.00094 -0.00027 -0.00121 -0.01844 D124 -3.13684 0.00001 0.00025 -0.00009 0.00016 -3.13667 Item Value Threshold Converged? Maximum Force 0.002183 0.000002 NO RMS Force 0.000453 0.000001 NO Maximum Displacement 0.129187 0.000006 NO RMS Displacement 0.026308 0.000004 NO Predicted change in Energy=-8.935005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910308 8.068029 6.694418 2 9 0 -1.688348 11.045094 3.040338 3 9 0 2.312002 9.163971 -0.078779 4 8 0 1.180176 8.321563 4.493490 5 7 0 1.077631 11.289084 4.987316 6 7 0 2.358704 11.077488 5.351905 7 7 0 2.164629 13.020098 4.212912 8 7 0 -0.474548 7.330385 6.511393 9 7 0 3.581617 4.028024 12.032759 10 6 0 2.966179 12.142646 4.866301 11 6 0 0.982531 12.442388 4.307623 12 6 0 0.042876 10.316046 5.243279 13 6 0 0.063075 9.136850 4.240419 14 6 0 -1.256920 8.319415 4.394196 15 6 0 -1.261487 7.094409 3.478959 16 6 0 -1.426357 7.888218 5.820659 17 6 0 -2.176942 7.341571 8.059865 18 6 0 -0.876089 7.018486 7.790400 19 6 0 2.821678 4.534945 11.318453 20 6 0 0.071882 6.383318 8.710483 21 6 0 -0.192623 6.305065 10.081954 22 6 0 0.702625 5.697384 10.940560 23 6 0 1.891150 5.159614 10.435493 24 6 0 2.169908 5.236648 9.067924 25 6 0 1.264452 5.843856 8.218096 26 6 0 0.192827 9.633556 2.813214 27 6 0 1.217126 9.170992 1.993177 28 6 0 1.311833 9.627189 0.691780 29 6 0 0.420868 10.536608 0.153520 30 6 0 -0.602874 11.008234 0.963321 31 6 0 -0.694925 10.550326 2.262498 32 1 0 4.025090 12.294487 4.994757 33 1 0 0.046582 12.812118 3.923261 34 1 0 0.994445 7.858967 5.329067 35 1 0 -2.084958 8.975222 4.127551 36 1 0 -2.737521 7.180532 8.964346 37 1 0 -1.098087 6.734552 10.486030 38 1 0 0.491959 5.643295 11.998524 39 1 0 3.087788 4.819994 8.679623 40 1 0 1.472075 5.898866 7.159932 41 1 0 1.930456 8.458972 2.376156 42 1 0 0.529315 10.867499 -0.868426 43 1 0 -1.324914 11.724939 0.601502 44 1 0 -0.911232 10.834027 5.212200 45 1 0 0.194084 9.922487 6.245233 46 1 0 -0.410847 6.455494 3.708934 47 1 0 -2.176817 6.522391 3.617935 48 1 0 -1.199125 7.397671 2.435407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.869128 0.000000 3 F 8.622633 5.410205 0.000000 4 O 4.651927 4.213989 4.785010 0.000000 5 N 5.403059 3.391297 5.630728 3.010077 0.000000 6 N 6.214634 4.660796 5.758129 3.117840 1.348646 7 N 7.512379 4.485644 5.771485 4.808753 2.185790 8 N 2.551576 5.226911 7.386289 2.791501 4.517009 9 N 9.325482 12.564849 13.216627 9.002331 10.422629 10 C 7.380895 5.118924 5.809842 4.234321 2.076012 11 C 6.323448 3.269868 5.635249 4.129747 1.342065 12 C 3.985057 2.895099 5.899195 2.415284 1.443273 13 C 4.000687 2.854658 4.869690 1.405935 2.493851 14 C 2.843924 3.073823 5.784288 2.439120 3.823723 15 C 3.742422 3.997813 5.450726 2.914944 5.034075 16 C 1.731444 4.214818 7.099735 2.956887 4.304684 17 C 1.711728 6.257032 9.471498 4.994963 5.967885 18 C 2.537866 6.279843 8.757340 4.098274 5.469215 19 C 8.168234 11.456420 12.311968 7.975784 9.420371 20 C 3.974446 7.548583 9.486901 4.771597 6.240196 21 C 4.687137 8.619131 10.848363 6.097685 7.239428 22 C 6.058296 9.835052 11.663325 6.977039 8.176114 23 C 6.746000 10.106434 11.258859 6.768368 8.241047 24 C 6.281627 9.217157 9.955211 5.605508 7.380814 25 C 4.969624 7.910820 8.997703 4.474240 6.334299 26 C 5.209996 2.362804 3.615942 2.349364 2.872346 27 C 6.352472 3.612559 2.343460 2.640920 3.670237 28 C 7.502607 4.065374 1.344868 4.021815 4.611765 29 C 7.744286 3.611242 2.348293 4.931360 4.935904 30 C 6.842115 2.343846 3.603301 4.781168 4.369841 31 C 5.541808 1.355256 4.055264 3.668885 3.333520 32 H 8.297682 6.166369 6.202868 4.912120 3.114226 33 H 6.239302 2.629051 5.870045 4.666399 2.124831 34 H 4.141857 4.752585 5.716974 0.972975 3.448104 35 H 2.844821 2.371435 6.087865 3.349967 4.011873 36 H 2.443374 7.150488 10.545606 6.053004 6.874034 37 H 4.408926 8.623660 11.364241 6.604515 7.464139 38 H 6.751910 10.685610 12.710978 7.998269 9.020808 39 H 7.104078 9.662551 9.807221 5.781322 7.715115 40 H 4.911949 7.310471 7.985319 3.614496 5.824972 41 H 6.498709 4.497211 2.582500 2.250534 3.943984 42 H 8.767249 4.497556 2.589116 5.971227 5.896449 43 H 7.280803 2.557771 4.499833 5.745086 5.019717 44 H 3.720755 2.316343 6.416603 3.347090 2.052615 45 H 3.643903 3.882673 6.712231 2.569813 2.056842 46 H 4.214343 4.810765 5.394119 2.574703 5.216648 47 H 3.520192 4.585527 6.386950 3.908071 5.931947 48 H 4.638610 3.729474 4.665721 3.278774 5.180633 6 7 8 9 10 6 N 0.000000 7 N 2.260244 0.000000 8 N 4.838648 6.679903 0.000000 9 N 9.788987 12.000636 7.605494 0.000000 10 C 1.318863 1.356216 6.140260 10.843615 0.000000 11 C 2.201666 1.319119 5.754325 11.714713 2.082505 12 C 2.440216 3.588229 3.284816 9.907520 3.467605 13 C 3.204901 4.415530 2.951216 9.959960 4.225465 14 C 4.647248 5.816896 2.464307 10.008752 5.716166 15 C 5.699002 6.884094 3.141753 10.296886 6.729233 16 C 4.971706 6.466547 1.301626 8.864033 6.189130 17 C 6.470101 8.117509 2.301311 7.741091 7.726634 18 C 5.734601 7.619956 1.376363 6.841901 7.040625 19 C 8.866731 11.086850 6.464319 1.159616 9.976386 20 C 6.208449 8.285806 2.455915 5.376167 7.504969 21 C 7.187395 9.224638 3.725542 4.820316 8.441470 22 C 7.932287 10.050912 4.865177 3.502608 9.141209 23 C 7.815543 10.029084 5.070241 2.586393 8.996351 24 C 6.925305 9.173509 4.232344 3.499134 8.122838 25 C 6.066575 8.267422 2.854247 4.818522 7.335200 26 C 3.636058 4.161229 4.407552 11.309549 4.266402 27 C 4.027279 4.543193 5.163707 11.525369 4.488291 28 C 4.991600 4.963614 6.506487 12.849918 5.146942 29 C 5.574134 5.068243 7.176642 13.909289 5.591804 30 C 5.294847 4.718740 6.657638 13.739205 5.409093 31 C 4.375727 4.252169 5.335700 12.501489 4.766441 32 H 2.094154 2.144553 6.869442 10.865751 1.077427 33 H 3.224263 2.147854 6.084357 12.466785 3.140312 34 H 3.495798 5.408550 1.958375 8.143038 4.738333 35 H 5.066034 5.867478 3.313851 10.912247 6.007688 36 H 7.362574 8.983748 3.340730 7.699673 8.599345 37 H 7.561067 9.460730 4.067131 5.622925 8.794720 38 H 8.785940 10.854990 5.821427 3.486583 9.961523 39 H 7.124711 9.383253 4.867600 3.480604 8.256964 40 H 5.556365 7.737991 2.501837 5.629801 6.817469 41 H 3.986867 4.922640 4.915073 10.752191 4.565414 42 H 6.487163 5.755687 8.245038 14.917625 6.360142 43 H 6.046037 5.186196 7.413639 14.628403 6.064361 44 H 3.281962 3.903640 3.762194 10.631434 4.106878 45 H 2.611062 4.196257 2.690149 8.928355 3.809865 46 H 5.633169 7.069731 2.936540 9.545598 6.714723 47 H 6.657815 7.837241 3.452922 10.497175 7.719850 48 H 5.891109 6.788671 4.140435 11.239181 6.765633 11 12 13 14 15 11 C 0.000000 12 C 2.505940 0.000000 13 C 3.431690 1.548108 0.000000 14 C 4.692712 2.529219 1.560203 0.000000 15 C 5.858599 3.897837 2.550657 1.529156 0.000000 16 C 5.369589 2.895922 2.504925 1.499812 2.478078 17 C 7.076717 4.659211 4.777956 3.903812 4.678017 18 C 6.708422 4.266876 4.239323 3.656727 4.329298 19 C 10.726689 8.834626 8.881778 8.882709 9.202215 20 C 7.544984 5.242966 5.250094 4.913707 5.445398 21 C 8.508267 6.289372 6.496761 6.127065 6.735360 22 C 9.464105 7.363852 7.558494 7.319135 7.841231 23 C 9.561129 7.547450 7.585460 7.509458 7.878828 24 C 8.717398 6.704660 6.554016 6.564323 6.816325 25 C 7.675409 5.508381 5.301795 5.206527 5.513952 26 C 3.278175 2.528535 1.516729 2.515599 3.000918 27 C 4.014191 3.640490 2.526479 3.551194 3.558548 28 C 4.594356 4.775031 3.793767 4.692191 4.561285 29 C 4.604784 5.108539 4.334753 5.070922 5.073223 30 C 3.969214 4.383395 3.832093 4.407769 4.698961 31 C 3.252122 3.079658 2.546498 3.136389 3.707307 32 H 3.122690 4.453540 5.122232 6.637884 7.568775 33 H 1.077234 2.823621 3.688964 4.701625 5.882231 34 H 4.695875 2.636301 1.919789 2.480855 3.016070 35 H 4.632835 2.751424 2.157060 1.089416 2.153191 36 H 7.950533 5.604319 5.829751 4.937155 5.681158 37 H 8.664934 6.450995 6.791685 6.296623 7.018208 38 H 10.277076 8.226154 8.519217 8.249000 8.818350 39 H 9.035895 7.161463 6.891348 7.034723 7.150949 40 H 7.154928 5.022713 4.581853 4.577747 4.738275 41 H 4.527332 3.902829 2.724355 3.775093 3.642349 42 H 5.429288 6.155783 5.414132 6.113801 6.028510 43 H 4.424293 5.040032 4.676156 5.097719 5.452117 44 H 2.644130 1.086091 2.184959 2.666816 4.136611 45 H 3.275040 1.087044 2.157236 2.846329 4.215327 46 H 6.175988 4.178988 2.774301 2.158617 1.088435 47 H 6.745629 4.686213 3.498571 2.162888 1.088277 48 H 5.806375 4.235991 2.806414 2.165597 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424096 0.000000 18 C 2.222410 1.367192 0.000000 19 C 7.714660 6.594069 5.682307 0.000000 20 C 3.586157 2.529577 1.465823 4.216559 0.000000 21 C 4.710319 3.016738 2.495458 3.707866 1.398935 22 C 5.962021 4.392455 3.763130 2.446315 2.416937 23 C 6.304588 5.191717 4.255530 1.426783 2.789776 24 C 5.523465 4.933760 3.753014 2.445828 2.417505 25 C 4.143376 3.756512 2.478829 3.708155 1.398459 26 C 3.835712 6.196478 5.723072 10.258937 6.734720 27 C 4.825259 7.188266 6.528600 10.536996 7.362398 28 C 6.068534 8.466657 7.872912 11.880100 8.738408 29 C 6.522475 8.914436 8.507715 12.901146 9.518047 30 C 5.831497 8.141440 7.912127 12.683051 9.047854 31 C 4.503590 6.789841 6.562348 11.426357 7.715469 32 H 7.058016 8.508317 7.724853 10.082054 8.023490 33 H 5.478545 7.209884 7.026539 11.441224 8.015460 34 H 2.470384 4.216947 3.203664 7.089474 3.802977 35 H 2.117061 4.259151 4.325118 9.772420 5.689744 36 H 3.478899 1.076229 2.206657 6.591331 2.931337 37 H 4.817094 2.723725 2.719618 4.571187 2.155170 38 H 6.847308 5.051753 4.633682 2.668057 3.396368 39 H 6.161589 5.870250 4.619135 2.667488 3.397150 40 H 3.761924 4.025742 2.676735 4.579848 2.144631 41 H 4.843403 7.100975 6.266238 9.805965 6.919995 42 H 7.579224 9.973484 9.579423 13.923943 10.586436 43 H 6.478451 8.692931 8.604209 13.555194 9.810174 44 H 3.051781 4.680648 4.605074 9.534117 5.745721 45 H 2.635212 3.946616 3.459196 7.852861 4.314870 46 H 2.746514 4.778580 4.146296 8.487785 5.025308 47 H 2.698271 4.516834 4.398575 9.393235 5.568664 48 H 3.428149 5.709098 5.378112 10.162213 6.482357 21 22 23 24 25 21 C 0.000000 22 C 1.381285 0.000000 23 C 2.403988 1.398886 0.000000 24 C 2.784120 2.423214 1.397815 0.000000 25 C 2.410342 2.783687 2.403703 1.382302 0.000000 26 C 8.003874 9.044727 8.999978 7.897028 6.687522 27 C 8.696507 9.611780 9.371134 8.151006 7.058447 28 C 10.073493 10.993270 10.734747 9.495943 8.423852 29 C 10.810001 11.826145 11.695844 10.517381 9.368614 30 C 10.268280 11.377818 11.408268 10.328800 9.098872 31 C 8.911702 10.040565 10.126471 9.097047 7.839589 32 H 8.918623 9.482252 9.222891 8.357360 7.721507 33 H 8.962614 10.014604 10.216282 9.400203 8.275595 34 H 5.139423 6.020502 5.845184 4.715646 3.532713 35 H 6.794525 8.058034 8.376063 7.515856 6.144636 36 H 2.914103 4.235534 5.260511 5.279420 4.284785 37 H 1.080556 2.127175 3.379130 3.864522 3.393885 38 H 2.140055 1.080090 2.152847 3.401367 3.863756 39 H 3.864333 3.401566 2.151828 1.080223 2.141461 40 H 3.387392 3.863391 3.383995 2.136805 1.079742 41 H 8.278049 9.082012 8.708630 7.431047 6.435111 42 H 11.884772 12.892334 12.736292 11.538158 10.408760 43 H 10.978892 12.138305 12.253732 11.224616 9.965162 44 H 6.688975 7.861535 8.205797 7.462619 6.218586 45 H 5.287315 6.336892 6.566831 5.816232 4.655438 46 H 6.378529 7.356015 7.226693 6.071627 4.849048 47 H 6.765189 7.911551 8.055099 7.088690 5.784826 48 H 7.789513 8.879485 8.863413 7.746657 6.474801 26 27 28 29 30 26 C 0.000000 27 C 1.391264 0.000000 28 C 2.398479 1.382288 0.000000 29 C 2.818063 2.425546 1.382239 0.000000 30 C 2.438234 2.783606 2.376367 1.387897 0.000000 31 C 1.389913 2.372980 2.710427 2.385995 1.380585 32 H 5.150333 5.162399 5.743854 6.286345 6.270963 33 H 3.369992 4.284062 4.710318 4.419161 3.526618 34 H 3.181395 3.591540 4.973106 5.855343 5.615074 35 H 2.710939 3.936703 4.875220 4.950759 4.042532 36 H 7.241594 8.258229 9.529887 9.943305 9.122742 37 H 8.303179 9.133728 10.492969 11.114118 10.449478 38 H 10.019061 10.633789 12.016076 12.816150 12.318967 39 H 8.121942 8.193847 9.490458 10.605969 10.557302 40 H 5.871826 6.121042 7.467467 8.467792 8.295122 41 H 2.142434 1.078186 2.141156 3.396400 3.861684 42 H 3.897475 3.397057 2.141248 1.079640 2.157998 43 H 3.401336 3.862819 3.370629 2.158836 1.079778 44 H 2.900899 4.202107 5.180027 5.239580 4.263615 45 H 3.444160 4.437492 5.672513 6.126789 5.450925 46 H 3.356607 3.601117 4.704306 5.476149 5.320029 47 H 3.992760 4.601497 5.511156 5.904581 5.444912 48 H 2.660723 3.029604 3.783635 4.205271 3.944454 31 32 33 34 35 31 C 0.000000 32 H 5.725896 0.000000 33 H 2.902356 4.152658 0.000000 34 H 4.416020 5.382417 5.235307 0.000000 35 H 2.809193 7.007300 4.393969 3.488894 0.000000 36 H 7.774476 9.361788 8.054720 5.253864 5.200128 37 H 9.074643 9.344191 9.017595 5.677787 6.813572 38 H 10.967126 10.284654 10.807416 7.045804 8.927175 39 H 9.398145 8.385990 9.784986 4.984342 8.046402 40 H 7.093435 7.218714 7.765379 2.724370 5.595693 41 H 3.358468 5.094678 4.989228 3.155283 4.411059 42 H 3.376692 6.973784 5.193731 6.904820 5.947682 43 H 2.129674 6.946051 3.754603 6.532614 4.535596 44 H 2.971198 5.152427 2.547865 3.535003 2.451378 45 H 4.128765 4.676182 3.709889 2.395423 3.252064 46 H 4.352071 7.444777 6.376664 2.563086 3.054000 47 H 4.500830 8.583494 6.678127 3.843345 2.506895 48 H 3.197397 7.604045 5.751672 3.660302 2.477240 36 37 38 39 40 36 H 0.000000 37 H 2.280825 0.000000 38 H 4.690296 2.450862 0.000000 39 H 6.291855 4.944713 4.293165 0.000000 40 H 4.755972 4.285677 4.943472 2.466568 0.000000 41 H 8.174880 8.826990 10.128538 7.369890 5.445068 42 H 10.997697 12.192349 13.887120 11.588069 9.488448 43 H 9.622071 11.075166 13.045288 11.506792 9.207566 44 H 5.546346 6.682357 8.658339 8.011479 5.816324 45 H 4.848319 5.460494 7.176390 6.351001 4.319659 46 H 5.792965 6.817565 8.378068 6.294685 3.970468 47 H 5.415870 6.955530 8.839086 7.498994 5.123371 48 H 6.711249 8.078519 9.868679 8.000768 5.630530 41 42 43 44 45 41 H 0.000000 42 H 4.276858 0.000000 43 H 4.940989 2.516755 0.000000 44 H 4.664679 6.249025 4.714170 0.000000 45 H 4.486270 7.183980 6.116199 1.766292 0.000000 46 H 3.357368 6.426657 6.185362 4.656366 4.338063 47 H 4.707658 6.806655 6.073805 4.767976 4.907598 48 H 3.305169 5.093380 4.701518 4.427416 4.778127 46 47 48 46 H 0.000000 47 H 1.769578 0.000000 48 H 1.769450 1.766457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2385942 0.0704160 0.0657491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1961148403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1562760122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.001762 -0.000164 0.002898 Rot= 1.000000 0.000081 -0.000135 -0.000050 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1269 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3013 1521. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56010110 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014333 -0.000074209 -0.000138780 2 9 -0.000534073 -0.000059310 0.000079998 3 9 -0.000431235 0.000196284 0.000254379 4 8 -0.000551124 0.000068722 0.000211759 5 7 -0.000651630 -0.000855768 0.000223686 6 7 -0.000079151 0.000356620 -0.000303953 7 7 -0.000200559 -0.000585824 0.000299648 8 7 -0.000204874 -0.000135114 -0.000070162 9 7 -0.000414332 0.000146506 -0.000157140 10 6 0.000576350 0.000297838 -0.000085744 11 6 0.000082370 0.000446362 -0.000023042 12 6 0.000393279 0.000215271 -0.000047334 13 6 0.000366883 -0.000095453 0.000130231 14 6 0.000355484 0.000027491 0.000085946 15 6 -0.000068931 -0.000021728 0.000058020 16 6 -0.000112091 0.000119497 -0.000012792 17 6 0.000087080 0.000174286 0.000160456 18 6 0.000074837 -0.000121872 -0.000043886 19 6 0.000671124 -0.000220924 0.000174510 20 6 0.000072471 -0.000007833 0.000020572 21 6 0.000167066 -0.000152053 -0.000180912 22 6 -0.000017889 0.000070922 -0.000383154 23 6 -0.000088519 -0.000048339 0.000147861 24 6 -0.000323249 0.000123203 0.000145267 25 6 -0.000073824 0.000099942 0.000101596 26 6 0.000041705 0.000052808 -0.000188540 27 6 -0.000114728 -0.000146191 0.000062083 28 6 0.000388677 -0.000126201 -0.000391074 29 6 0.000065571 -0.000084784 0.000028373 30 6 -0.000000873 -0.000065961 0.000111171 31 6 0.000309367 0.000076019 -0.000214546 32 1 0.000046407 0.000018883 0.000014211 33 1 0.000053288 0.000008046 -0.000039760 34 1 0.000108276 0.000096009 -0.000144584 35 1 -0.000118083 0.000223269 -0.000132653 36 1 0.000013116 0.000040933 -0.000015059 37 1 -0.000059351 0.000017303 0.000018390 38 1 0.000088026 -0.000049353 0.000039531 39 1 0.000035770 -0.000022277 0.000071198 40 1 -0.000035937 0.000017630 -0.000027111 41 1 -0.000009317 0.000098002 0.000086712 42 1 0.000058706 -0.000020371 0.000021260 43 1 -0.000030308 0.000028590 0.000023552 44 1 -0.000023911 -0.000011574 -0.000121261 45 1 0.000022804 -0.000113271 0.000117175 46 1 0.000026765 0.000080767 -0.000006586 47 1 -0.000029288 -0.000076505 0.000014627 48 1 0.000053521 -0.000006286 0.000025862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855768 RMS 0.000207382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533623 RMS 0.000127996 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.94D-05 DEPred=-8.94D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 4.2426D-01 1.9187D-01 Trust test= 1.00D+00 RLast= 6.40D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00537 0.00731 0.00794 Eigenvalues --- 0.01151 0.01220 0.01368 0.01545 0.01709 Eigenvalues --- 0.01738 0.01746 0.01845 0.01847 0.01900 Eigenvalues --- 0.02093 0.02124 0.02126 0.02185 0.02193 Eigenvalues --- 0.02226 0.02226 0.02228 0.02242 0.02256 Eigenvalues --- 0.02260 0.02262 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02387 0.02482 Eigenvalues --- 0.02517 0.02572 0.02662 0.04326 0.04602 Eigenvalues --- 0.05046 0.05345 0.05426 0.05629 0.05686 Eigenvalues --- 0.05906 0.07063 0.07469 0.09603 0.12688 Eigenvalues --- 0.15597 0.15864 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16061 0.16455 Eigenvalues --- 0.17331 0.18905 0.20683 0.21986 0.22261 Eigenvalues --- 0.22395 0.22825 0.23400 0.23517 0.23623 Eigenvalues --- 0.23760 0.24388 0.24541 0.24879 0.24958 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25101 Eigenvalues --- 0.26438 0.27797 0.29510 0.29638 0.30202 Eigenvalues --- 0.31080 0.33043 0.33639 0.34673 0.34962 Eigenvalues --- 0.34985 0.35044 0.35086 0.35347 0.35828 Eigenvalues --- 0.35950 0.35954 0.35994 0.36004 0.36039 Eigenvalues --- 0.36199 0.36219 0.36298 0.36466 0.36526 Eigenvalues --- 0.38415 0.39496 0.41254 0.42163 0.42925 Eigenvalues --- 0.43575 0.43843 0.44514 0.46072 0.46142 Eigenvalues --- 0.47190 0.47311 0.47480 0.47828 0.47937 Eigenvalues --- 0.48419 0.48860 0.48940 0.49873 0.52475 Eigenvalues --- 0.52869 0.53666 0.54509 0.56511 0.60211 Eigenvalues --- 0.64070 0.66087 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.21806933D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80369 0.30672 -0.14561 -0.14593 0.18112 Iteration 1 RMS(Cart)= 0.02224657 RMS(Int)= 0.00011565 Iteration 2 RMS(Cart)= 0.00020106 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27195 -0.00010 0.00027 -0.00107 -0.00080 3.27115 R2 3.23470 0.00016 0.00045 0.00033 0.00079 3.23548 R3 2.56106 0.00042 0.00057 0.00048 0.00105 2.56211 R4 2.54143 -0.00053 -0.00094 -0.00014 -0.00108 2.54035 R5 2.65683 -0.00043 -0.00086 -0.00011 -0.00097 2.65586 R6 1.83866 -0.00019 -0.00051 0.00004 -0.00047 1.83819 R7 2.54857 0.00023 -0.00057 0.00021 -0.00036 2.54821 R8 2.53613 0.00021 0.00096 -0.00002 0.00094 2.53708 R9 2.72739 -0.00036 -0.00100 -0.00021 -0.00122 2.72618 R10 2.49229 0.00008 -0.00012 0.00025 0.00013 2.49242 R11 2.56288 -0.00024 0.00002 -0.00064 -0.00063 2.56225 R12 2.49277 -0.00010 -0.00132 0.00019 -0.00113 2.49164 R13 2.45972 -0.00011 -0.00008 -0.00010 -0.00018 2.45953 R14 2.60095 -0.00011 -0.00003 -0.00044 -0.00046 2.60048 R15 2.19136 -0.00043 -0.00021 -0.00029 -0.00050 2.19086 R16 2.03604 0.00005 -0.00023 0.00008 -0.00015 2.03589 R17 2.03568 -0.00003 0.00007 -0.00006 0.00000 2.03568 R18 2.92550 -0.00014 0.00025 -0.00075 -0.00050 2.92500 R19 2.05241 0.00002 0.00031 0.00010 0.00041 2.05283 R20 2.05422 0.00015 -0.00002 0.00061 0.00060 2.05481 R21 2.94836 -0.00024 0.00128 -0.00323 -0.00195 2.94641 R22 2.86620 0.00008 -0.00063 0.00022 -0.00041 2.86579 R23 2.88969 -0.00003 0.00003 -0.00004 -0.00002 2.88967 R24 2.83423 -0.00012 0.00048 -0.00165 -0.00116 2.83307 R25 2.05870 0.00025 0.00025 0.00056 0.00081 2.05951 R26 2.05684 -0.00002 -0.00015 0.00006 -0.00009 2.05675 R27 2.05655 0.00007 0.00018 0.00025 0.00044 2.05698 R28 2.05699 -0.00002 -0.00001 -0.00019 -0.00019 2.05680 R29 2.58362 0.00004 -0.00014 0.00040 0.00026 2.58388 R30 2.03378 -0.00003 -0.00010 -0.00011 -0.00021 2.03357 R31 2.77000 0.00002 0.00017 0.00010 0.00026 2.77027 R32 2.69623 0.00021 0.00036 0.00058 0.00094 2.69717 R33 2.64360 -0.00020 -0.00034 -0.00043 -0.00077 2.64283 R34 2.64271 -0.00021 -0.00040 -0.00064 -0.00103 2.64167 R35 2.61025 -0.00003 0.00008 0.00011 0.00018 2.61043 R36 2.04195 0.00006 0.00015 0.00011 0.00026 2.04222 R37 2.64351 -0.00018 -0.00038 -0.00060 -0.00098 2.64253 R38 2.04107 0.00002 0.00002 0.00001 0.00003 2.04111 R39 2.64149 -0.00019 -0.00032 -0.00045 -0.00076 2.64073 R40 2.61217 0.00003 0.00014 0.00025 0.00038 2.61256 R41 2.04133 0.00001 -0.00001 -0.00005 -0.00007 2.04126 R42 2.04042 0.00002 0.00002 0.00005 0.00007 2.04048 R43 2.62911 -0.00012 -0.00027 -0.00033 -0.00060 2.62851 R44 2.62656 0.00011 -0.00018 0.00046 0.00028 2.62684 R45 2.61215 0.00004 0.00002 -0.00012 -0.00010 2.61204 R46 2.03748 -0.00004 0.00005 -0.00010 -0.00005 2.03743 R47 2.61205 -0.00013 0.00005 -0.00052 -0.00047 2.61158 R48 2.62274 0.00008 -0.00000 0.00032 0.00032 2.62306 R49 2.04022 -0.00002 -0.00003 -0.00011 -0.00013 2.04009 R50 2.60893 -0.00010 -0.00017 -0.00019 -0.00036 2.60856 R51 2.04048 0.00003 0.00005 0.00008 0.00012 2.04061 A1 1.56208 -0.00003 0.00012 -0.00065 -0.00053 1.56155 A2 1.85315 0.00011 0.00105 0.00073 0.00178 1.85493 A3 1.91671 -0.00038 0.00074 -0.00058 0.00016 1.91687 A4 2.12622 0.00023 -0.00112 0.00110 -0.00002 2.12621 A5 2.23747 0.00015 0.00040 -0.00050 -0.00009 2.23738 A6 1.78368 0.00042 -0.00181 0.00080 -0.00100 1.78267 A7 1.78410 0.00044 -0.00119 0.00075 -0.00045 1.78365 A8 1.95726 0.00014 0.00083 -0.00020 0.00063 1.95790 A9 2.01273 -0.00044 0.00202 -0.00087 0.00115 2.01389 A10 2.12071 0.00023 -0.00105 0.00039 -0.00065 2.12005 A11 2.14972 0.00021 -0.00097 0.00048 -0.00050 2.14922 A12 1.92753 -0.00004 0.00024 -0.00011 0.00013 1.92766 A13 2.13793 0.00006 0.00011 0.00087 0.00099 2.13892 A14 2.21763 -0.00002 -0.00035 -0.00075 -0.00110 2.21653 A15 1.97066 0.00014 0.00060 0.00103 0.00163 1.97229 A16 1.87886 -0.00002 -0.00012 -0.00050 -0.00063 1.87824 A17 1.88370 -0.00001 -0.00059 0.00066 0.00007 1.88377 A18 1.93499 -0.00005 -0.00073 0.00006 -0.00066 1.93433 A19 1.89600 -0.00013 0.00025 -0.00171 -0.00146 1.89454 A20 1.89783 0.00007 0.00060 0.00049 0.00109 1.89893 A21 1.91290 -0.00018 0.00129 -0.00232 -0.00104 1.91186 A22 1.92908 0.00008 0.00203 -0.00354 -0.00152 1.92757 A23 1.86639 0.00006 -0.00169 0.00236 0.00066 1.86706 A24 1.90095 -0.00001 0.00138 -0.00152 -0.00013 1.90082 A25 1.94038 0.00025 -0.00100 0.00337 0.00237 1.94276 A26 1.91421 -0.00020 -0.00204 0.00167 -0.00036 1.91384 A27 1.94255 0.00007 -0.00022 0.00043 0.00020 1.94276 A28 1.91766 -0.00004 0.00394 -0.00639 -0.00245 1.91521 A29 1.87920 -0.00007 -0.00185 0.00170 -0.00015 1.87905 A30 1.91622 -0.00008 -0.00018 -0.00129 -0.00148 1.91474 A31 1.91079 0.00004 -0.00069 0.00246 0.00177 1.91256 A32 1.89652 0.00008 -0.00106 0.00327 0.00221 1.89873 A33 1.91926 -0.00011 -0.00041 -0.00048 -0.00089 1.91837 A34 1.92533 0.00008 0.00075 0.00055 0.00129 1.92662 A35 1.92884 0.00000 -0.00037 0.00005 -0.00032 1.92853 A36 1.89843 0.00002 0.00021 -0.00020 0.00001 1.89844 A37 1.89793 -0.00000 -0.00043 -0.00034 -0.00076 1.89716 A38 1.89342 0.00001 0.00025 0.00041 0.00066 1.89408 A39 1.98606 -0.00001 -0.00062 0.00094 0.00032 1.98638 A40 2.14949 0.00029 -0.00111 0.00300 0.00189 2.15138 A41 2.14757 -0.00028 0.00167 -0.00386 -0.00219 2.14538 A42 1.92913 -0.00002 0.00009 0.00046 0.00055 1.92969 A43 2.10685 -0.00000 0.00034 -0.00078 -0.00043 2.10641 A44 2.24706 0.00002 -0.00047 0.00034 -0.00012 2.24693 A45 1.99017 -0.00009 -0.00043 -0.00053 -0.00096 1.98920 A46 2.08612 -0.00005 0.00026 -0.00027 -0.00000 2.08611 A47 2.20684 0.00014 0.00017 0.00081 0.00098 2.20783 A48 2.11452 0.00010 0.00022 0.00056 0.00078 2.11530 A49 2.09169 0.00002 0.00015 0.00006 0.00021 2.09190 A50 2.07698 -0.00012 -0.00038 -0.00062 -0.00099 2.07598 A51 2.10768 0.00005 0.00020 0.00033 0.00053 2.10821 A52 2.09765 -0.00003 -0.00039 -0.00010 -0.00049 2.09716 A53 2.07775 -0.00002 0.00018 -0.00022 -0.00005 2.07771 A54 2.08905 0.00014 0.00040 0.00051 0.00091 2.08995 A55 2.09958 0.00004 0.00043 0.00032 0.00075 2.10033 A56 2.09453 -0.00018 -0.00083 -0.00084 -0.00166 2.09287 A57 2.09323 0.00016 0.00027 0.00062 0.00089 2.09412 A58 2.09384 0.00009 0.00052 0.00039 0.00091 2.09475 A59 2.09611 -0.00025 -0.00079 -0.00101 -0.00180 2.09431 A60 2.08871 0.00016 0.00058 0.00069 0.00127 2.08998 A61 2.09426 -0.00017 -0.00078 -0.00081 -0.00159 2.09267 A62 2.10021 0.00000 0.00020 0.00012 0.00032 2.10053 A63 2.10782 0.00001 -0.00002 0.00010 0.00009 2.10791 A64 2.08218 -0.00005 -0.00042 -0.00029 -0.00070 2.08147 A65 2.09316 0.00004 0.00043 0.00019 0.00062 2.09378 A66 2.10451 -0.00024 -0.00044 -0.00102 -0.00147 2.10304 A67 2.13436 0.00017 0.00000 0.00071 0.00071 2.13507 A68 2.04429 0.00007 0.00044 0.00031 0.00075 2.04504 A69 2.08937 0.00001 -0.00010 -0.00013 -0.00023 2.08914 A70 2.09127 -0.00009 -0.00035 -0.00014 -0.00049 2.09079 A71 2.10254 0.00008 0.00044 0.00027 0.00071 2.10326 A72 2.06771 0.00010 0.00034 0.00001 0.00036 2.06807 A73 2.07472 -0.00005 -0.00004 -0.00022 -0.00026 2.07446 A74 2.14076 -0.00005 -0.00030 0.00020 -0.00010 2.14065 A75 2.06215 0.00005 0.00029 -0.00010 0.00019 2.06234 A76 2.10076 -0.00008 -0.00056 0.00005 -0.00051 2.10024 A77 2.12027 0.00004 0.00028 0.00005 0.00033 2.12060 A78 2.07778 0.00003 -0.00006 0.00022 0.00016 2.07793 A79 2.12149 0.00002 0.00031 -0.00006 0.00025 2.12174 A80 2.08391 -0.00005 -0.00025 -0.00015 -0.00040 2.08351 A81 2.07324 0.00015 0.00024 0.00064 0.00087 2.07412 A82 2.05770 -0.00004 0.00003 -0.00003 -0.00001 2.05769 A83 2.15202 -0.00010 -0.00026 -0.00050 -0.00076 2.15125 A84 3.14558 -0.00034 -0.00224 -0.00992 -0.01215 3.13342 A85 3.13955 0.00013 0.00282 0.00062 0.00344 3.14299 D1 -0.00103 0.00009 0.00219 -0.00136 0.00082 -0.00021 D2 3.12802 0.00008 -0.00256 0.00528 0.00273 3.13075 D3 0.00750 -0.00009 -0.00162 0.00013 -0.00149 0.00601 D4 -3.11709 -0.00004 0.00005 -0.00132 -0.00128 -3.11837 D5 1.24436 -0.00013 -0.00904 0.00897 -0.00008 1.24428 D6 -0.85097 -0.00005 -0.01285 0.01455 0.00169 -0.84927 D7 -2.93369 0.00010 -0.01052 0.01311 0.00258 -2.93110 D8 0.00674 -0.00001 -0.00021 0.00050 0.00029 0.00702 D9 3.07440 0.00003 0.00008 0.00084 0.00091 3.07532 D10 -0.00852 0.00001 -0.00020 0.00006 -0.00014 -0.00866 D11 -3.13648 -0.00001 -0.00064 -0.00140 -0.00204 -3.13852 D12 -3.07018 -0.00003 -0.00044 -0.00039 -0.00083 -3.07100 D13 0.08505 -0.00004 -0.00088 -0.00185 -0.00272 0.08233 D14 -1.36223 0.00009 -0.00445 0.01226 0.00780 -1.35443 D15 2.77938 0.00007 -0.00384 0.01186 0.00802 2.78740 D16 0.73367 0.00001 -0.00417 0.01120 0.00703 0.74070 D17 1.69083 0.00010 -0.00411 0.01268 0.00857 1.69940 D18 -0.45074 0.00009 -0.00350 0.01228 0.00879 -0.44195 D19 -2.49645 0.00002 -0.00383 0.01162 0.00780 -2.48865 D20 -0.00303 0.00000 0.00056 -0.00092 -0.00036 -0.00339 D21 3.13065 -0.00001 0.00021 -0.00037 -0.00016 3.13049 D22 -0.00183 -0.00000 -0.00067 0.00095 0.00028 -0.00155 D23 -3.13536 0.00002 -0.00031 0.00040 0.00008 -3.13528 D24 0.00610 -0.00000 0.00049 -0.00057 -0.00008 0.00602 D25 3.13328 0.00002 0.00096 0.00099 0.00195 3.13523 D26 -0.00577 -0.00006 -0.00211 0.00220 0.00009 -0.00569 D27 -3.13484 -0.00006 0.00265 -0.00450 -0.00184 -3.13669 D28 0.01187 -0.00001 0.00082 -0.00212 -0.00130 0.01057 D29 -3.14067 0.00002 0.00066 -0.00034 0.00032 -3.14035 D30 1.24543 0.00001 -0.00345 -0.00193 -0.00538 1.24005 D31 -2.92534 -0.00001 0.00069 -0.00864 -0.00795 -2.93329 D32 -0.81417 -0.00010 -0.00156 -0.00543 -0.00699 -0.82116 D33 -2.92782 0.00005 -0.00371 -0.00181 -0.00552 -2.93334 D34 -0.81540 0.00003 0.00043 -0.00853 -0.00810 -0.82350 D35 1.29576 -0.00006 -0.00183 -0.00531 -0.00714 1.28863 D36 -0.84340 0.00002 -0.00325 -0.00225 -0.00550 -0.84890 D37 1.26902 0.00000 0.00089 -0.00896 -0.00807 1.26095 D38 -2.90300 -0.00009 -0.00136 -0.00575 -0.00711 -2.91011 D39 -0.98578 -0.00001 -0.00410 -0.00321 -0.00732 -0.99309 D40 1.14053 -0.00010 -0.00180 -0.00892 -0.01072 1.12981 D41 -3.08001 -0.00006 -0.00195 -0.00756 -0.00951 -3.08952 D42 -3.08826 0.00017 -0.00782 0.00280 -0.00502 -3.09328 D43 -0.96195 0.00008 -0.00551 -0.00291 -0.00842 -0.97038 D44 1.10070 0.00012 -0.00567 -0.00155 -0.00722 1.09348 D45 1.06780 -0.00001 -0.00620 -0.00143 -0.00763 1.06017 D46 -3.08908 -0.00010 -0.00389 -0.00715 -0.01103 -3.10012 D47 -1.02643 -0.00006 -0.00405 -0.00578 -0.00983 -1.03626 D48 0.09482 -0.00013 -0.00449 -0.01595 -0.02044 0.07438 D49 -3.05532 -0.00020 -0.00408 -0.01718 -0.02126 -3.07658 D50 2.18234 -0.00017 -0.00454 -0.01539 -0.01993 2.16241 D51 -0.96780 -0.00024 -0.00413 -0.01662 -0.02075 -0.98855 D52 -1.99748 -0.00016 -0.00479 -0.01402 -0.01881 -2.01629 D53 1.13556 -0.00022 -0.00438 -0.01525 -0.01963 1.11593 D54 1.02194 -0.00005 0.00185 -0.00673 -0.00489 1.01705 D55 3.11583 -0.00004 0.00232 -0.00694 -0.00462 3.11121 D56 -1.07356 0.00002 0.00287 -0.00604 -0.00317 -1.07673 D57 -1.10520 0.00001 -0.00286 0.00194 -0.00092 -1.10612 D58 0.98869 0.00002 -0.00239 0.00173 -0.00066 0.98803 D59 3.08248 0.00008 -0.00183 0.00263 0.00080 3.08328 D60 3.09737 -0.00007 -0.00103 -0.00278 -0.00381 3.09355 D61 -1.09193 -0.00006 -0.00056 -0.00299 -0.00354 -1.09547 D62 1.00187 0.00000 0.00000 -0.00209 -0.00209 0.99978 D63 2.31705 -0.00006 -0.00492 -0.00203 -0.00695 2.31010 D64 -0.83823 -0.00007 -0.01012 0.00526 -0.00486 -0.84309 D65 -1.82420 -0.00005 -0.00272 -0.00657 -0.00928 -1.83349 D66 1.30370 -0.00006 -0.00791 0.00073 -0.00719 1.29651 D67 0.26515 -0.00000 -0.00432 -0.00235 -0.00666 0.25849 D68 -2.89013 -0.00001 -0.00951 0.00495 -0.00457 -2.89470 D69 -0.01243 0.00008 0.00083 0.00106 0.00189 -0.01054 D70 3.14100 0.00005 0.00101 -0.00086 0.00015 3.14115 D71 3.11043 0.00002 -0.00099 0.00265 0.00165 3.11208 D72 -0.01933 -0.00001 -0.00082 0.00073 -0.00009 -0.01942 D73 2.90504 0.00008 -0.00212 0.01109 0.00896 2.91400 D74 -0.23603 0.00008 -0.00236 0.01171 0.00935 -0.22668 D75 -0.24898 0.00011 -0.00231 0.01310 0.01078 -0.23819 D76 2.89313 0.00011 -0.00255 0.01372 0.01118 2.90431 D77 3.13459 0.00001 -0.00055 0.00146 0.00092 3.13550 D78 -0.02269 0.00001 -0.00109 0.00169 0.00061 -0.02209 D79 -0.00752 0.00001 -0.00031 0.00084 0.00053 -0.00699 D80 3.11838 0.00001 -0.00085 0.00107 0.00022 3.11860 D81 -3.13782 -0.00001 0.00062 -0.00132 -0.00071 -3.13853 D82 -0.00381 -0.00001 0.00046 -0.00075 -0.00028 -0.00409 D83 0.00428 -0.00001 0.00038 -0.00071 -0.00032 0.00395 D84 3.13829 -0.00000 0.00023 -0.00013 0.00010 3.13839 D85 0.00580 -0.00000 -0.00002 -0.00037 -0.00039 0.00542 D86 3.13897 -0.00001 -0.00016 -0.00032 -0.00048 3.13849 D87 -3.12028 0.00000 0.00053 -0.00060 -0.00007 -3.12035 D88 0.01289 -0.00000 0.00039 -0.00055 -0.00017 0.01273 D89 3.13775 -0.00000 0.00026 -0.00035 -0.00009 3.13766 D90 -0.00079 -0.00000 0.00028 -0.00025 0.00004 -0.00076 D91 0.00456 -0.00000 0.00039 -0.00040 -0.00001 0.00455 D92 -3.13399 -0.00000 0.00042 -0.00030 0.00012 -3.13387 D93 -3.14095 0.00001 -0.00019 0.00048 0.00030 -3.14065 D94 0.00404 -0.00000 -0.00032 0.00003 -0.00029 0.00375 D95 -0.00240 0.00000 -0.00021 0.00038 0.00017 -0.00223 D96 -3.14060 -0.00000 -0.00034 -0.00007 -0.00042 -3.14102 D97 0.00062 0.00000 -0.00012 0.00010 -0.00002 0.00060 D98 -3.13335 -0.00001 0.00003 -0.00047 -0.00044 -3.13379 D99 3.13881 0.00001 0.00000 0.00056 0.00056 3.13937 D100 0.00484 0.00000 0.00016 -0.00002 0.00014 0.00498 D101 3.13207 0.00001 0.00037 0.00025 0.00062 3.13270 D102 -0.00834 -0.00007 -0.00112 -0.00152 -0.00264 -0.01098 D103 -0.00140 0.00007 -0.00001 0.00142 0.00140 0.00000 D104 3.14137 -0.00001 -0.00151 -0.00035 -0.00186 3.13951 D105 0.03292 -0.00018 -0.00054 -0.00521 -0.00575 0.02717 D106 -3.13223 0.00001 -0.00018 0.00041 0.00023 -3.13200 D107 -3.11694 -0.00024 -0.00015 -0.00641 -0.00656 -3.12350 D108 0.00110 -0.00005 0.00021 -0.00079 -0.00058 0.00052 D109 3.14113 -0.00003 0.00017 -0.00054 -0.00037 3.14076 D110 -0.00160 -0.00003 -0.00021 -0.00089 -0.00110 -0.00269 D111 -0.00165 0.00005 0.00168 0.00124 0.00291 0.00127 D112 3.13881 0.00005 0.00130 0.00089 0.00219 3.14100 D113 -3.13788 -0.00003 -0.00015 -0.00070 -0.00085 -3.13873 D114 -0.00038 0.00000 -0.00060 -0.00016 -0.00076 -0.00114 D115 0.00486 -0.00003 0.00023 -0.00035 -0.00012 0.00473 D116 -3.14083 0.00001 -0.00022 0.00020 -0.00003 -3.14086 D117 -0.00502 0.00004 -0.00003 0.00099 0.00096 -0.00406 D118 3.13377 0.00007 -0.00027 0.00167 0.00140 3.13517 D119 3.14072 0.00001 0.00043 0.00043 0.00086 3.14158 D120 -0.00368 0.00004 0.00019 0.00112 0.00130 -0.00238 D121 3.12041 0.00019 0.00017 0.00515 0.00532 3.12573 D122 0.00217 -0.00000 -0.00019 -0.00042 -0.00062 0.00156 D123 -0.01844 0.00016 0.00041 0.00448 0.00489 -0.01355 D124 -3.13667 -0.00003 0.00004 -0.00109 -0.00105 -3.13772 Item Value Threshold Converged? Maximum Force 0.000534 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.101486 0.000006 NO RMS Displacement 0.022250 0.000004 NO Predicted change in Energy=-3.082821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.911330 8.089753 6.707898 2 9 0 -1.722637 11.006999 3.003026 3 9 0 2.351813 9.167404 -0.044920 4 8 0 1.165973 8.329824 4.511176 5 7 0 1.071953 11.296229 4.992925 6 7 0 2.349286 11.075746 5.364600 7 7 0 2.173700 13.021980 4.227605 8 7 0 -0.481906 7.336080 6.509299 9 7 0 3.587552 4.011254 12.012224 10 6 0 2.965309 12.138443 4.884218 11 6 0 0.988073 12.451671 4.314399 12 6 0 0.029774 10.330235 5.241722 13 6 0 0.052742 9.145595 4.245775 14 6 0 -1.267994 8.331182 4.398768 15 6 0 -1.273659 7.104803 3.485395 16 6 0 -1.434550 7.900108 5.824959 17 6 0 -2.172757 7.359505 8.069032 18 6 0 -0.876138 7.026372 7.790844 19 6 0 2.835036 4.521928 11.293178 20 6 0 0.074619 6.385280 8.704140 21 6 0 -0.184490 6.298407 10.075705 22 6 0 0.714045 5.686099 10.927720 23 6 0 1.900830 5.151423 10.416750 24 6 0 2.173575 5.236932 9.048883 25 6 0 1.265221 5.848880 8.205240 26 6 0 0.190179 9.630575 2.815491 27 6 0 1.231716 9.176456 2.013179 28 6 0 1.335215 9.621214 0.708552 29 6 0 0.435892 10.509623 0.150120 30 6 0 -0.606245 10.971632 0.942093 31 6 0 -0.706717 10.526192 2.244771 32 1 0 4.024263 12.283633 5.019165 33 1 0 0.057532 12.827911 3.923279 34 1 0 0.975317 7.872142 5.348061 35 1 0 -2.094915 8.989077 4.132057 36 1 0 -2.728011 7.203666 8.977569 37 1 0 -1.088781 6.725275 10.485516 38 1 0 0.507891 5.625610 11.986244 39 1 0 3.090545 4.822925 8.655727 40 1 0 1.469060 5.910497 7.146669 41 1 0 1.952913 8.482225 2.413615 42 1 0 0.552074 10.831879 -0.873659 43 1 0 -1.336600 11.671234 0.563678 44 1 0 -0.921057 10.853712 5.197455 45 1 0 0.168324 9.939704 6.247029 46 1 0 -0.421497 6.467787 3.714777 47 1 0 -2.187894 6.531121 3.626505 48 1 0 -1.212603 7.406791 2.441503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863064 0.000000 3 F 8.629169 5.410659 0.000000 4 O 4.637632 4.217327 4.781816 0.000000 5 N 5.393438 3.442831 5.616923 3.006739 0.000000 6 N 6.196345 4.707687 5.736261 3.109445 1.348457 7 N 7.505748 4.554248 5.757078 4.807520 2.185812 8 N 2.551386 5.225802 7.371668 2.774081 4.516265 9 N 9.327674 12.581899 13.171472 8.987759 10.424474 10 C 7.365636 5.176474 5.787906 4.228752 2.075075 11 C 6.321433 3.339869 5.625821 4.130374 1.342564 12 C 3.977377 2.922450 5.890045 2.413771 1.442630 13 C 3.995319 2.856785 4.867881 1.405419 2.494445 14 C 2.844456 3.052014 5.792118 2.436562 3.823595 15 C 3.746549 3.957448 5.464567 2.916284 5.034144 16 C 1.731019 4.207026 7.099159 2.945064 4.302148 17 C 1.712145 6.258693 9.464484 4.974634 5.957213 18 C 2.538811 6.283721 8.740875 4.077429 5.463982 19 C 8.171590 11.469749 12.262399 7.954960 9.417686 20 C 3.975689 7.555998 9.458957 4.749026 6.235800 21 C 4.688998 8.634785 10.820861 6.075722 7.238200 22 C 6.060346 9.851404 11.627580 6.954535 8.174561 23 C 6.748797 10.118329 11.215081 6.746707 8.237934 24 C 6.282919 9.220983 9.908463 5.583192 7.374243 25 C 4.970626 7.911795 8.958707 4.450960 6.326921 26 C 5.210021 2.364017 3.615127 2.349356 2.879783 27 C 6.355010 3.613708 2.343175 2.638389 3.660308 28 C 7.508041 4.066383 1.344297 4.019487 4.607693 29 C 7.750105 3.611884 2.347412 4.929843 4.947331 30 C 6.845667 2.344148 3.602713 4.781031 4.396698 31 C 5.542207 1.355810 4.055070 3.669821 3.362882 32 H 8.279064 6.222658 6.176806 4.905148 3.113164 33 H 6.246470 2.707690 5.865973 4.669802 2.125851 34 H 4.123413 4.754521 5.714603 0.972728 3.443811 35 H 2.847854 2.342074 6.103469 3.348393 4.011620 36 H 2.443391 7.153410 10.538794 6.031584 6.860480 37 H 4.410656 8.644222 11.344239 6.584165 7.465316 38 H 6.754555 10.706671 12.676484 7.976370 9.021119 39 H 7.105541 9.662428 9.753025 5.760176 7.706783 40 H 4.912179 7.302810 7.943906 3.590380 5.813985 41 H 6.500444 4.497951 2.583213 2.245498 3.917595 42 H 8.774647 4.498185 2.587730 5.969389 5.907851 43 H 7.284107 2.557470 4.499327 5.745488 5.055688 44 H 3.725868 2.341270 6.406076 3.346144 2.051766 45 H 3.622015 3.903641 6.704677 2.569086 2.056571 46 H 4.217679 4.775354 5.395786 2.573227 5.213244 47 H 3.528128 4.542981 6.406113 3.907224 5.932956 48 H 4.642655 3.679258 4.689042 3.285295 5.182343 6 7 8 9 10 6 N 0.000000 7 N 2.260844 0.000000 8 N 4.828155 6.677412 0.000000 9 N 9.779123 11.991350 7.609017 0.000000 10 C 1.318930 1.355885 6.130813 10.828059 0.000000 11 C 2.202043 1.318520 5.757403 11.715564 2.081409 12 C 2.439472 3.587526 3.291433 9.921038 3.466235 13 C 3.201776 4.418728 2.946817 9.958618 4.224666 14 C 4.642217 5.820493 2.462215 10.010136 5.714171 15 C 5.694342 6.888261 3.134383 10.291173 6.727785 16 C 4.961252 6.465646 1.301530 8.867183 6.181200 17 C 6.447734 8.106286 2.300499 7.742138 7.705908 18 C 5.717294 7.612195 1.376117 6.843647 7.024134 19 C 8.850791 11.072966 6.465837 1.159351 9.955051 20 C 6.190888 8.275946 2.455823 5.377743 7.486439 21 C 7.171994 9.217797 3.726188 4.817621 8.424892 22 C 7.916477 10.041777 4.865715 3.498328 9.122766 23 C 7.798906 10.016269 5.071325 2.586610 8.975549 24 C 6.906270 9.157058 4.231725 3.504712 8.099515 25 C 6.046863 8.252289 2.853144 4.823196 7.312872 26 C 3.639811 4.174931 4.400070 11.300390 4.274386 27 C 4.011021 4.536416 5.151561 11.498269 4.474548 28 C 4.982247 4.965077 6.494030 12.818645 5.140995 29 C 5.583223 5.094880 7.166092 13.887810 5.609161 30 C 5.320205 4.767243 6.650299 13.732538 5.445897 31 C 4.401647 4.296206 5.330436 12.501532 4.801021 32 H 2.093768 2.143900 6.855971 10.840934 1.077346 33 H 3.224846 2.146728 6.094153 12.474996 3.139098 34 H 3.485849 5.404847 1.938900 8.132730 4.730385 35 H 5.062042 5.873202 3.314434 10.916326 6.007505 36 H 7.336586 8.968930 3.339892 7.699802 8.574464 37 H 7.547892 9.457998 4.068376 5.618258 8.781376 38 H 8.771595 10.847935 5.822571 3.477230 9.944580 39 H 7.104840 9.363407 4.866776 3.488825 8.231451 40 H 5.534470 7.719498 2.498959 5.636378 6.792994 41 H 3.948642 4.893739 4.900675 10.714239 4.527334 42 H 6.496562 5.783520 8.233941 14.892315 6.378398 43 H 6.081876 5.250816 7.407730 14.628457 6.114880 44 H 3.282131 3.901220 3.779883 10.657760 4.105179 45 H 2.612636 4.195239 2.696376 8.948469 3.809834 46 H 5.624273 7.067920 2.926932 9.537015 6.707786 47 H 6.652864 7.843219 3.445121 10.489318 7.718770 48 H 5.890058 6.796142 4.133507 11.232536 6.768333 11 12 13 14 15 11 C 0.000000 12 C 2.505744 0.000000 13 C 3.436524 1.547841 0.000000 14 C 4.698445 2.528040 1.559172 0.000000 15 C 5.864442 3.897055 2.549970 1.529146 0.000000 16 C 5.372859 2.896537 2.501419 1.499196 2.476279 17 C 7.072360 4.655112 4.770771 3.903024 4.677925 18 C 6.707818 4.270154 4.233372 3.655443 4.324474 19 C 10.723593 8.844548 8.876111 8.881338 9.193155 20 C 7.543561 5.249096 5.243742 4.911758 5.437910 21 C 8.510594 6.298328 6.492368 6.126481 6.728206 22 C 9.464886 7.373385 7.553398 7.317934 7.832745 23 C 9.558527 7.556577 7.579563 7.507891 7.869991 24 C 8.710523 6.710596 6.545642 6.560667 6.806230 25 C 7.668918 5.512831 5.292995 5.202713 5.504561 26 C 3.292710 2.530188 1.516511 2.514250 2.995182 27 C 4.010238 3.633093 2.524959 3.557256 3.568763 28 C 4.597186 4.770379 3.792479 4.696655 4.566115 29 C 4.627924 5.110922 4.333794 5.069501 5.063538 30 C 4.013080 4.393486 3.831839 4.399828 4.676130 31 C 3.295928 3.092335 2.546928 3.126148 3.683269 32 H 3.121439 4.452105 5.120391 6.634361 7.565759 33 H 1.077237 2.824438 3.696415 4.712078 5.892180 34 H 4.694753 2.635826 1.920380 2.478773 3.019309 35 H 4.639787 2.746701 2.156353 1.089844 2.154791 36 H 7.943299 5.597979 5.821816 4.936432 5.682331 37 H 8.671079 6.460981 6.789358 6.297583 7.012839 38 H 10.280218 8.237151 8.515416 8.248859 8.810583 39 H 9.025812 7.166185 6.881962 7.030393 7.140419 40 H 7.144233 5.023391 4.570230 4.571886 4.727981 41 H 4.505596 3.887389 2.721676 3.786540 3.668347 42 H 5.452501 6.158111 5.413085 6.112660 6.018783 43 H 4.481193 5.054637 4.676212 5.086115 5.421502 44 H 2.641598 1.086309 2.184409 2.668599 4.136399 45 H 3.273687 1.087361 2.156151 2.840145 4.212197 46 H 6.176836 4.177764 2.770833 2.157925 1.088387 47 H 6.753731 4.686177 3.498488 2.163984 1.088508 48 H 5.813908 4.234531 2.807122 2.165283 1.088410 16 17 18 19 20 16 C 0.000000 17 C 2.423441 0.000000 18 C 2.222599 1.367329 0.000000 19 C 7.716403 6.597344 5.684311 0.000000 20 C 3.586360 2.530449 1.465962 4.218424 0.000000 21 C 4.711363 3.017593 2.495776 3.708862 1.398526 22 C 5.962924 4.393860 3.763642 2.446928 2.417029 23 C 6.305916 5.194373 4.257037 1.427281 2.791144 24 C 5.523112 4.935183 3.753066 2.446552 2.417265 25 C 4.142709 3.757689 2.478634 3.709512 1.397912 26 C 3.832904 6.192004 5.716034 10.245229 6.724691 27 C 4.823661 7.180885 6.515162 10.504935 7.341559 28 C 6.067242 8.461552 7.860162 11.844259 8.717212 29 C 6.520117 8.912770 8.499125 12.875407 9.503261 30 C 5.827755 8.142155 7.908433 12.672255 9.041436 31 C 4.499311 6.789639 6.560211 11.422296 7.712397 32 H 7.047215 8.482440 7.702917 10.050948 7.998080 33 H 5.488710 7.215603 7.034747 11.446366 8.022744 34 H 2.456760 4.192475 3.179686 7.072970 3.779587 35 H 2.118455 4.261612 4.327165 9.774532 5.691272 36 H 3.478077 1.076118 2.206622 6.595548 2.932448 37 H 4.818773 2.723352 2.719766 4.572023 2.154622 38 H 6.848930 5.053396 4.634549 2.667219 3.396620 39 H 6.161070 5.872035 4.619283 2.666839 3.396926 40 H 3.759844 4.026564 2.675835 4.581217 2.143735 41 H 4.842627 7.089809 6.248010 9.762618 6.891724 42 H 7.577166 9.972654 9.570543 13.894579 10.570451 43 H 6.473952 8.696005 8.603412 13.551283 9.808158 44 H 3.062876 4.692780 4.623442 9.558114 5.766722 45 H 2.628174 3.931639 3.458579 7.869387 4.322048 46 H 2.744210 4.777197 4.139207 8.474876 5.014646 47 H 2.697194 4.519126 4.394053 9.383206 5.560810 48 H 3.426427 5.709048 5.373396 10.151747 6.474647 21 22 23 24 25 21 C 0.000000 22 C 1.381382 0.000000 23 C 2.404255 1.398366 0.000000 24 C 2.782367 2.421159 1.397412 0.000000 25 C 2.408812 2.782480 2.404417 1.382506 0.000000 26 C 7.997151 9.035573 8.987116 7.879920 6.671306 27 C 8.677162 9.587473 9.341767 8.118380 7.029617 28 C 10.054556 10.968244 10.702712 9.459699 8.392600 29 C 10.799836 11.811030 11.673048 10.488508 9.343194 30 C 10.268388 11.375095 11.398657 10.311850 9.082856 31 C 8.914618 10.041846 10.122681 9.086710 7.828983 32 H 8.894107 9.454947 9.193003 8.325844 7.692167 33 H 8.974706 10.024904 10.222103 9.400661 8.276508 34 H 5.115898 5.998304 5.826706 4.698537 3.512991 35 H 6.798263 8.061077 8.378003 7.514904 6.143465 36 H 2.914600 4.237198 5.263944 5.281919 4.286937 37 H 1.080695 2.127348 3.379276 3.862906 3.392498 38 H 2.140609 1.080106 2.151381 3.399067 3.862562 39 H 3.862543 3.399231 2.150473 1.080188 2.141806 40 H 3.385847 3.862222 3.384679 2.137394 1.079778 41 H 8.248950 9.046717 8.668743 7.389682 6.399245 42 H 11.873646 12.875474 12.710628 11.506066 10.381005 43 H 10.985139 12.142502 12.250384 11.212506 9.953027 44 H 6.714957 7.887567 8.229227 7.480539 6.234975 45 H 5.295496 6.348215 6.581472 5.829878 4.666113 46 H 6.367595 7.343503 7.214046 6.058225 4.836560 47 H 6.757216 7.902092 8.045412 7.078102 5.775315 48 H 7.782453 8.870662 8.853515 7.735113 6.464315 26 27 28 29 30 26 C 0.000000 27 C 1.390946 0.000000 28 C 2.397997 1.382234 0.000000 29 C 2.817322 2.425213 1.381991 0.000000 30 C 2.437693 2.783520 2.376434 1.388065 0.000000 31 C 1.390062 2.373382 2.710801 2.386083 1.380392 32 H 5.157044 5.146729 5.735925 6.303263 6.307573 33 H 3.386406 4.284893 4.716974 4.444586 3.574051 34 H 3.181578 3.590044 4.971299 5.853706 5.614332 35 H 2.714133 3.948574 4.887308 4.957103 4.040116 36 H 7.237190 8.250701 9.525281 9.943012 9.125148 37 H 8.300950 9.119950 10.480994 11.111540 10.456639 38 H 10.012162 10.611054 11.993150 12.804397 12.320492 39 H 8.101480 8.156711 9.447875 10.570292 10.534373 40 H 5.850950 6.088969 7.432138 8.436296 8.271563 41 H 2.141832 1.078162 2.141515 3.396338 3.861583 42 H 3.896656 3.396494 2.140657 1.079570 2.158284 43 H 3.400883 3.862799 3.370782 2.159190 1.079842 44 H 2.899079 4.193714 5.173013 5.237872 4.268621 45 H 3.445503 4.431573 5.669021 6.129332 5.459596 46 H 3.344562 3.600756 4.697609 5.456953 5.292120 47 H 3.989936 4.614581 5.520455 5.898982 5.424557 48 H 2.655725 3.047929 3.794491 4.194703 3.914587 31 32 33 34 35 31 C 0.000000 32 H 5.759169 0.000000 33 H 2.949470 4.151164 0.000000 34 H 4.416291 5.372662 5.237555 0.000000 35 H 2.802082 7.006097 4.406048 3.486048 0.000000 36 H 7.775305 9.331036 8.058364 5.228271 5.202642 37 H 9.083106 9.323066 9.034332 5.654135 6.819350 38 H 10.972113 10.258378 10.820692 7.023593 8.931728 39 H 9.383326 8.352160 9.781362 4.971174 8.044216 40 H 7.075821 7.188338 7.761010 2.706811 5.591732 41 H 3.358563 5.052731 4.975595 3.152597 4.426608 42 H 3.376775 6.992071 5.219131 6.902824 5.954802 43 H 2.129307 6.997517 3.816860 6.532103 4.527951 44 H 2.978515 5.150986 2.545315 3.536760 2.447422 45 H 4.138567 4.676528 3.708616 2.394617 3.240224 46 H 4.325844 7.435744 6.381546 2.567278 3.054727 47 H 4.479249 8.580315 6.691755 3.842915 2.511131 48 H 3.166273 7.606096 5.761722 3.667645 2.477919 36 37 38 39 40 36 H 0.000000 37 H 2.278121 0.000000 38 H 4.691849 2.451695 0.000000 39 H 6.295006 4.943058 4.290308 0.000000 40 H 4.758139 4.284193 4.942317 2.467647 0.000000 41 H 8.162796 8.803087 10.093738 7.324523 5.408298 42 H 10.998617 12.189645 13.873871 11.548185 9.454445 43 H 9.627499 11.089039 13.054758 11.488264 9.186598 44 H 5.556723 6.710865 8.686920 8.026393 5.826445 45 H 4.830166 5.466044 7.187857 6.365738 4.328484 46 H 5.792969 6.808411 8.366013 6.281162 3.957608 47 H 5.420141 6.949228 8.830201 7.488186 5.113711 48 H 6.712517 8.073781 9.860770 7.988118 5.618612 41 42 43 44 45 41 H 0.000000 42 H 4.276611 0.000000 43 H 4.940946 2.517448 0.000000 44 H 4.651174 6.247321 4.723654 0.000000 45 H 4.472591 7.186616 6.128905 1.767418 0.000000 46 H 3.374731 6.406785 6.151643 4.656633 4.337557 47 H 4.735419 6.801134 6.043706 4.770488 4.902791 48 H 3.343326 5.082874 4.661231 4.422842 4.775420 46 47 48 46 H 0.000000 47 H 1.769735 0.000000 48 H 1.768843 1.766981 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375690 0.0706234 0.0658738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5500637961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5102310873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-100285.chk" B after Tr= 0.005056 0.001425 -0.002812 Rot= 1.000000 -0.000110 0.000107 -0.000067 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2949 2497. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2735 375. Error on total polarization charges = 0.01064 SCF Done: E(RPW6B95D3) = -1797.56006958 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000190638 -0.000153934 0.000121976 2 9 0.000620457 0.000403699 0.000206846 3 9 -0.000027803 0.000022898 0.000010335 4 8 0.000251304 0.000429892 -0.000700875 5 7 -0.000764581 -0.000603088 -0.000270822 6 7 -0.000139305 0.000872290 -0.000401997 7 7 0.000058661 -0.000485956 0.000275032 8 7 -0.000210525 -0.000345527 0.000347444 9 7 0.000319827 -0.000088246 -0.000150848 10 6 0.001350445 0.000155901 0.000131720 11 6 -0.000415574 -0.000176517 -0.000007376 12 6 -0.000091735 0.000153358 -0.000151463 13 6 0.000583249 -0.000399501 0.000139164 14 6 -0.000319849 0.000015744 0.000094034 15 6 -0.000065134 -0.000030848 -0.000069436 16 6 -0.000266974 0.000184831 -0.000041226 17 6 0.000064338 0.000021579 0.000167083 18 6 -0.000222991 0.000109150 0.000135777 19 6 -0.000704707 0.000185417 0.000309882 20 6 -0.000118065 0.000097554 -0.000063152 21 6 -0.000066320 -0.000049769 0.000272038 22 6 -0.000293734 0.000141747 0.000188579 23 6 0.000433138 -0.000122877 -0.000331642 24 6 -0.000003320 0.000056175 -0.000251930 25 6 0.000315672 -0.000094932 -0.000081713 26 6 -0.000011926 0.000298450 0.000082409 27 6 0.000179127 0.000138672 0.000051496 28 6 0.000141122 -0.000117608 -0.000221940 29 6 -0.000113690 0.000132043 0.000081659 30 6 0.000016591 0.000030418 -0.000063870 31 6 -0.000180588 0.000004020 0.000121390 32 1 0.000128307 0.000032890 0.000020135 33 1 -0.000253866 -0.000169005 -0.000078198 34 1 -0.000103805 -0.000202804 0.000202974 35 1 0.000042714 -0.000424809 0.000110694 36 1 -0.000058396 0.000017701 0.000030321 37 1 0.000039031 -0.000089443 0.000073423 38 1 -0.000090627 0.000035262 0.000019234 39 1 0.000034154 -0.000006954 -0.000103691 40 1 0.000069089 -0.000070862 0.000010732 41 1 -0.000079587 0.000019377 -0.000011295 42 1 0.000006693 0.000005475 -0.000035061 43 1 0.000008680 -0.000007693 -0.000004080 44 1 -0.000190405 -0.000086517 -0.000170463 45 1 -0.000141379 0.000069820 0.000027853 46 1 0.000049077 0.000034056 0.000037306 47 1 0.000076093 0.000090138 0.000008677 48 1 -0.000043522 -0.000031668 -0.000067135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350445 RMS 0.000255092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036068 RMS 0.000277594 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 3.15D-05 DEPred=-3.08D-05 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.21D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00368 0.00420 0.00785 0.00954 Eigenvalues --- 0.01144 0.01239 0.01384 0.01552 0.01721 Eigenvalues --- 0.01739 0.01761 0.01846 0.01882 0.02015 Eigenvalues --- 0.02112 0.02124 0.02137 0.02185 0.02193 Eigenvalues --- 0.02226 0.02227 0.02228 0.02238 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02296 0.02298 Eigenvalues --- 0.02301 0.02316 0.02318 0.02397 0.02488 Eigenvalues --- 0.02542 0.02580 0.03453 0.04478 0.04945 Eigenvalues --- 0.05067 0.05424 0.05506 0.05633 0.05688 Eigenvalues --- 0.05947 0.07080 0.08125 0.09630 0.12782 Eigenvalues --- 0.15625 0.15801 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16038 0.16067 0.17116 Eigenvalues --- 0.18897 0.19188 0.21184 0.21967 0.22298 Eigenvalues --- 0.22407 0.22795 0.23058 0.23505 0.23536 Eigenvalues --- 0.23757 0.24180 0.24573 0.24944 0.24973 Eigenvalues --- 0.24997 0.24999 0.25000 0.25110 0.25872 Eigenvalues --- 0.26451 0.27826 0.29512 0.30031 0.30759 Eigenvalues --- 0.31041 0.33416 0.33917 0.34828 0.34941 Eigenvalues --- 0.34990 0.35054 0.35140 0.35278 0.35828 Eigenvalues --- 0.35949 0.35967 0.35994 0.36004 0.36038 Eigenvalues --- 0.36210 0.36241 0.36352 0.36473 0.36686 Eigenvalues --- 0.38890 0.39898 0.41202 0.42173 0.42914 Eigenvalues --- 0.43518 0.43979 0.44809 0.45945 0.46082 Eigenvalues --- 0.47249 0.47306 0.47458 0.47831 0.47931 Eigenvalues --- 0.48384 0.48872 0.48947 0.50007 0.52781 Eigenvalues --- 0.52855 0.53680 0.54520 0.56584 0.59725 Eigenvalues --- 0.63750 0.64786 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.09011469D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39077 0.00361 0.33804 0.00000 0.26759 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02645686 RMS(Int)= 0.00017349 Iteration 2 RMS(Cart)= 0.00029857 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27115 0.00009 0.00158 -0.00317 -0.00159 3.26956 R2 3.23548 -0.00009 -0.00066 0.00082 0.00016 3.23565 R3 2.56211 -0.00021 -0.00068 0.00073 0.00006 2.56216 R4 2.54035 -0.00003 0.00021 0.00021 0.00043 2.54078 R5 2.65586 -0.00011 0.00003 0.00043 0.00047 2.65632 R6 1.83819 0.00029 -0.00032 0.00118 0.00086 1.83905 R7 2.54821 0.00050 0.00103 -0.00115 -0.00013 2.54809 R8 2.53708 -0.00038 -0.00074 0.00041 -0.00033 2.53675 R9 2.72618 -0.00023 0.00047 -0.00046 0.00001 2.72619 R10 2.49242 0.00010 -0.00016 0.00050 0.00034 2.49275 R11 2.56225 0.00004 0.00064 -0.00121 -0.00057 2.56168 R12 2.49164 0.00059 0.00117 -0.00088 0.00030 2.49194 R13 2.45953 0.00021 -0.00023 0.00069 0.00046 2.45999 R14 2.60048 0.00018 0.00043 -0.00057 -0.00014 2.60034 R15 2.19086 0.00015 0.00040 -0.00058 -0.00017 2.19068 R16 2.03589 0.00013 0.00034 -0.00033 0.00002 2.03591 R17 2.03568 0.00019 0.00003 0.00011 0.00014 2.03582 R18 2.92500 -0.00057 -0.00012 -0.00062 -0.00074 2.92426 R19 2.05283 0.00013 -0.00041 0.00068 0.00027 2.05309 R20 2.05481 -0.00002 -0.00049 0.00072 0.00023 2.05504 R21 2.94641 0.00101 0.00187 -0.00201 -0.00014 2.94627 R22 2.86579 0.00014 0.00126 -0.00194 -0.00069 2.86510 R23 2.88967 0.00001 -0.00011 0.00020 0.00008 2.88975 R24 2.83307 0.00074 0.00079 -0.00043 0.00035 2.83342 R25 2.05951 -0.00032 -0.00064 0.00074 0.00010 2.05961 R26 2.05675 0.00003 0.00002 0.00002 0.00004 2.05679 R27 2.05698 -0.00011 -0.00051 0.00071 0.00020 2.05718 R28 2.05680 0.00005 0.00029 -0.00042 -0.00013 2.05666 R29 2.58388 -0.00018 -0.00023 0.00032 0.00009 2.58397 R30 2.03357 0.00005 0.00027 -0.00038 -0.00011 2.03346 R31 2.77027 -0.00009 -0.00041 0.00058 0.00017 2.77044 R32 2.69717 -0.00019 -0.00094 0.00133 0.00040 2.69757 R33 2.64283 0.00024 0.00074 -0.00097 -0.00022 2.64261 R34 2.64167 0.00034 0.00114 -0.00156 -0.00042 2.64125 R35 2.61043 -0.00025 -0.00040 0.00047 0.00007 2.61051 R36 2.04222 -0.00004 -0.00017 0.00019 0.00001 2.04223 R37 2.64253 0.00033 0.00117 -0.00164 -0.00048 2.64205 R38 2.04111 0.00004 0.00006 -0.00008 -0.00002 2.04108 R39 2.64073 0.00020 0.00079 -0.00111 -0.00032 2.64041 R40 2.61256 -0.00023 -0.00059 0.00082 0.00022 2.61278 R41 2.04126 0.00007 0.00018 -0.00024 -0.00006 2.04120 R42 2.04048 -0.00000 -0.00004 0.00004 0.00000 2.04049 R43 2.62851 0.00013 0.00077 -0.00116 -0.00039 2.62811 R44 2.62684 -0.00013 -0.00023 0.00041 0.00019 2.62702 R45 2.61204 0.00021 0.00032 -0.00041 -0.00010 2.61195 R46 2.03743 -0.00007 -0.00006 -0.00000 -0.00006 2.03737 R47 2.61158 0.00014 0.00057 -0.00098 -0.00041 2.61117 R48 2.62306 -0.00004 -0.00046 0.00085 0.00039 2.62345 R49 2.04009 0.00004 0.00017 -0.00027 -0.00010 2.03999 R50 2.60856 0.00004 0.00035 -0.00053 -0.00018 2.60838 R51 2.04061 -0.00001 -0.00010 0.00015 0.00005 2.04065 A1 1.56155 0.00039 0.00038 0.00001 0.00039 1.56194 A2 1.85493 -0.00001 -0.00174 0.00175 0.00002 1.85495 A3 1.91687 -0.00036 -0.00174 0.00202 0.00028 1.91715 A4 2.12621 0.00090 0.00060 0.00127 0.00187 2.12807 A5 2.23738 -0.00054 0.00113 -0.00330 -0.00217 2.23521 A6 1.78267 0.00080 0.00362 -0.00406 -0.00043 1.78224 A7 1.78365 0.00061 0.00250 -0.00270 -0.00020 1.78346 A8 1.95790 0.00018 -0.00102 0.00194 0.00092 1.95881 A9 2.01389 -0.00093 -0.00401 0.00439 0.00038 2.01427 A10 2.12005 0.00048 0.00225 -0.00259 -0.00034 2.11971 A11 2.14922 0.00045 0.00176 -0.00180 -0.00004 2.14918 A12 1.92766 -0.00011 -0.00038 0.00034 -0.00004 1.92763 A13 2.13892 -0.00018 -0.00146 0.00221 0.00075 2.13967 A14 2.21653 0.00029 0.00181 -0.00250 -0.00069 2.21584 A15 1.97229 -0.00064 -0.00235 0.00236 0.00000 1.97229 A16 1.87824 0.00018 0.00203 -0.00522 -0.00319 1.87505 A17 1.88377 0.00036 -0.00015 0.00301 0.00286 1.88663 A18 1.93433 -0.00019 -0.00024 -0.00097 -0.00122 1.93311 A19 1.89454 0.00040 0.00179 -0.00102 0.00076 1.89530 A20 1.89893 -0.00009 -0.00109 0.00200 0.00092 1.89985 A21 1.91186 0.00070 0.00065 -0.00011 0.00055 1.91241 A22 1.92757 -0.00013 0.00030 0.00103 0.00133 1.92889 A23 1.86706 -0.00014 0.00063 -0.00049 0.00014 1.86719 A24 1.90082 -0.00021 0.00004 -0.00035 -0.00030 1.90051 A25 1.94276 -0.00104 -0.00249 0.00046 -0.00203 1.94073 A26 1.91384 0.00082 0.00086 -0.00051 0.00035 1.91420 A27 1.94276 -0.00041 -0.00102 0.00176 0.00075 1.94350 A28 1.91521 0.00066 0.00089 0.00102 0.00191 1.91712 A29 1.87905 0.00004 0.00107 -0.00223 -0.00116 1.87788 A30 1.91474 0.00001 0.00141 -0.00247 -0.00105 1.91370 A31 1.91256 0.00011 -0.00135 0.00127 -0.00009 1.91248 A32 1.89873 -0.00041 -0.00105 0.00067 -0.00038 1.89835 A33 1.91837 -0.00009 0.00043 -0.00060 -0.00017 1.91820 A34 1.92662 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0.00013 2.09729 A53 2.07771 -0.00008 0.00013 -0.00060 -0.00046 2.07724 A54 2.08995 -0.00009 -0.00080 0.00111 0.00031 2.09026 A55 2.10033 -0.00005 -0.00067 0.00079 0.00012 2.10046 A56 2.09287 0.00014 0.00147 -0.00190 -0.00043 2.09243 A57 2.09412 -0.00024 -0.00085 0.00114 0.00029 2.09441 A58 2.09475 0.00006 -0.00082 0.00119 0.00037 2.09512 A59 2.09431 0.00018 0.00167 -0.00233 -0.00066 2.09365 A60 2.08998 -0.00010 -0.00116 0.00161 0.00045 2.09043 A61 2.09267 0.00014 0.00144 -0.00188 -0.00045 2.09223 A62 2.10053 -0.00003 -0.00028 0.00028 -0.00000 2.10053 A63 2.10791 -0.00004 -0.00020 0.00035 0.00015 2.10806 A64 2.08147 0.00012 0.00061 -0.00051 0.00010 2.08157 A65 2.09378 -0.00008 -0.00041 0.00017 -0.00024 2.09354 A66 2.10304 0.00046 0.00139 -0.00149 -0.00011 2.10293 A67 2.13507 -0.00044 -0.00039 -0.00009 -0.00048 2.13459 A68 2.04504 -0.00002 -0.00101 0.00162 0.00061 2.04565 A69 2.08914 -0.00002 0.00053 -0.00098 -0.00045 2.08869 A70 2.09079 -0.00002 0.00008 -0.00003 0.00006 2.09085 A71 2.10326 0.00004 -0.00062 0.00101 0.00039 2.10365 A72 2.06807 0.00005 0.00006 -0.00027 -0.00021 2.06786 A73 2.07446 0.00002 0.00023 -0.00038 -0.00016 2.07431 A74 2.14065 -0.00007 -0.00029 0.00066 0.00037 2.14102 A75 2.06234 0.00003 0.00005 -0.00021 -0.00016 2.06218 A76 2.10024 -0.00002 0.00002 0.00029 0.00030 2.10055 A77 2.12060 -0.00001 -0.00006 -0.00009 -0.00015 2.12045 A78 2.07793 -0.00002 -0.00017 0.00030 0.00013 2.07806 A79 2.12174 0.00000 -0.00008 -0.00005 -0.00013 2.12161 A80 2.08351 0.00002 0.00025 -0.00025 -0.00000 2.08351 A81 2.07412 -0.00023 -0.00056 0.00045 -0.00010 2.07402 A82 2.05769 0.00012 -0.00041 0.00098 0.00058 2.05827 A83 2.15125 0.00010 0.00088 -0.00139 -0.00050 2.15075 A84 3.13342 0.00071 0.00544 0.00104 0.00648 3.13990 A85 3.14299 -0.00010 -0.00085 0.00171 0.00086 3.14385 D1 -0.00021 0.00005 0.00157 0.00093 0.00250 0.00229 D2 3.13075 0.00004 0.00078 -0.00109 -0.00031 3.13044 D3 0.00601 -0.00003 -0.00098 -0.00123 -0.00221 0.00380 D4 -3.11837 -0.00002 0.00092 -0.00372 -0.00281 -3.12117 D5 1.24428 0.00040 -0.01092 0.02664 0.01571 1.25999 D6 -0.84927 0.00030 -0.01158 0.02649 0.01491 -0.83436 D7 -2.93110 -0.00053 -0.01317 0.02683 0.01366 -2.91745 D8 0.00702 0.00001 -0.00028 0.00069 0.00041 0.00743 D9 3.07532 -0.00005 -0.00039 0.00043 0.00005 3.07536 D10 -0.00866 0.00001 0.00031 -0.00064 -0.00033 -0.00899 D11 -3.13852 -0.00006 0.00232 -0.00485 -0.00253 -3.14105 D12 -3.07100 -0.00001 0.00046 -0.00063 -0.00017 -3.07117 D13 0.08233 -0.00007 0.00247 -0.00484 -0.00237 0.07996 D14 -1.35443 -0.00037 -0.01303 0.02106 0.00803 -1.34640 D15 2.78740 0.00016 -0.01263 0.02445 0.01182 2.79922 D16 0.74070 -0.00003 -0.01235 0.02328 0.01093 0.75163 D17 1.69940 -0.00042 -0.01329 0.02105 0.00776 1.70716 D18 -0.44195 0.00011 -0.01289 0.02444 0.01155 -0.43041 D19 -2.48865 -0.00007 -0.01261 0.02327 0.01065 -2.47800 D20 -0.00339 -0.00001 0.00020 -0.00057 -0.00037 -0.00376 D21 3.13049 -0.00001 -0.00028 0.00004 -0.00024 3.13025 D22 -0.00155 0.00001 -0.00004 0.00022 0.00019 -0.00136 D23 -3.13528 0.00001 0.00045 -0.00040 0.00006 -3.13523 D24 0.00602 -0.00001 -0.00015 0.00024 0.00009 0.00611 D25 3.13523 0.00005 -0.00231 0.00473 0.00242 3.13766 D26 -0.00569 -0.00006 -0.00169 -0.00036 -0.00205 -0.00774 D27 -3.13669 -0.00004 -0.00088 0.00160 0.00072 -3.13597 D28 0.01057 0.00004 0.00093 -0.00064 0.00029 0.01086 D29 -3.14035 0.00004 0.00008 0.00142 0.00150 -3.13885 D30 1.24005 0.00017 0.00706 0.01229 0.01935 1.25940 D31 -2.93329 0.00030 0.00786 0.01326 0.02112 -2.91217 D32 -0.82116 0.00053 0.00739 0.01269 0.02008 -0.80109 D33 -2.93334 -0.00018 0.00787 0.00649 0.01436 -2.91898 D34 -0.82350 -0.00005 0.00867 0.00747 0.01614 -0.80737 D35 1.28863 0.00018 0.00820 0.00689 0.01509 1.30372 D36 -0.84890 -0.00015 0.00752 0.00772 0.01524 -0.83366 D37 1.26095 -0.00002 0.00831 0.00870 0.01701 1.27796 D38 -2.91011 0.00021 0.00785 0.00813 0.01597 -2.89414 D39 -0.99309 0.00021 -0.00627 0.01691 0.01064 -0.98246 D40 1.12981 0.00039 -0.00453 0.01565 0.01111 1.14092 D41 -3.08952 0.00029 -0.00468 0.01572 0.01104 -3.07849 D42 -3.09328 -0.00044 -0.00729 0.01663 0.00934 -3.08394 D43 -0.97038 -0.00025 -0.00555 0.01537 0.00981 -0.96056 D44 1.09348 -0.00035 -0.00571 0.01545 0.00974 1.10322 D45 1.06017 0.00046 -0.00480 0.01661 0.01182 1.07198 D46 -3.10012 0.00064 -0.00306 0.01535 0.01229 -3.08783 D47 -1.03626 0.00054 -0.00321 0.01542 0.01222 -1.02405 D48 0.07438 0.00038 0.01122 0.00747 0.01868 0.09306 D49 -3.07658 0.00060 0.01117 0.01196 0.02312 -3.05346 D50 2.16241 0.00055 0.01098 0.00729 0.01827 2.18068 D51 -0.98855 0.00077 0.01093 0.01178 0.02271 -0.96584 D52 -2.01629 0.00016 0.01000 0.00681 0.01681 -1.99948 D53 1.11593 0.00039 0.00995 0.01130 0.02125 1.13718 D54 1.01705 0.00023 0.00356 -0.00465 -0.00109 1.01596 D55 3.11121 0.00021 0.00343 -0.00475 -0.00133 3.10988 D56 -1.07673 0.00021 0.00236 -0.00315 -0.00079 -1.07752 D57 -1.10612 -0.00033 0.00214 -0.00542 -0.00328 -1.10941 D58 0.98803 -0.00035 0.00201 -0.00552 -0.00352 0.98452 D59 3.08328 -0.00035 0.00094 -0.00392 -0.00299 3.08030 D60 3.09355 0.00010 0.00339 -0.00551 -0.00212 3.09143 D61 -1.09547 0.00008 0.00325 -0.00561 -0.00236 -1.09783 D62 0.99978 0.00008 0.00219 -0.00401 -0.00183 0.99795 D63 2.31010 0.00007 0.00713 -0.01507 -0.00794 2.30216 D64 -0.84309 0.00004 0.00625 -0.01725 -0.01099 -0.85408 D65 -1.83349 -0.00001 0.00739 -0.01383 -0.00644 -1.83993 D66 1.29651 -0.00004 0.00651 -0.01600 -0.00949 1.28702 D67 0.25849 -0.00011 0.00595 -0.01336 -0.00741 0.25108 D68 -2.89470 -0.00014 0.00507 -0.01553 -0.01046 -2.90516 D69 -0.01054 0.00000 0.00026 0.00133 0.00159 -0.00895 D70 3.14115 0.00001 0.00117 -0.00089 0.00028 3.14143 D71 3.11208 -0.00001 -0.00183 0.00405 0.00222 3.11430 D72 -0.01942 -0.00000 -0.00091 0.00183 0.00092 -0.01850 D73 2.91400 0.00008 -0.01084 0.02452 0.01368 2.92769 D74 -0.22668 0.00008 -0.01124 0.02537 0.01413 -0.21255 D75 -0.23819 0.00007 -0.01179 0.02684 0.01505 -0.22314 D76 2.90431 0.00007 -0.01219 0.02769 0.01550 2.91981 D77 3.13550 0.00001 -0.00124 0.00285 0.00160 3.13711 D78 -0.02209 0.00003 -0.00114 0.00332 0.00218 -0.01991 D79 -0.00699 0.00001 -0.00085 0.00200 0.00116 -0.00583 D80 3.11860 0.00003 -0.00074 0.00248 0.00174 3.12034 D81 -3.13853 -0.00002 0.00092 -0.00233 -0.00142 -3.13995 D82 -0.00409 -0.00002 0.00060 -0.00173 -0.00113 -0.00522 D83 0.00395 -0.00002 0.00052 -0.00150 -0.00098 0.00297 D84 3.13839 -0.00002 0.00021 -0.00090 -0.00069 3.13770 D85 0.00542 -0.00000 0.00057 -0.00107 -0.00050 0.00492 D86 3.13849 0.00001 0.00053 -0.00078 -0.00025 3.13825 D87 -3.12035 -0.00002 0.00047 -0.00154 -0.00108 -3.12143 D88 0.01273 -0.00001 0.00042 -0.00125 -0.00082 0.01190 D89 3.13766 0.00001 0.00025 -0.00064 -0.00038 3.13728 D90 -0.00076 -0.00000 0.00002 -0.00037 -0.00035 -0.00110 D91 0.00455 -0.00000 0.00031 -0.00094 -0.00064 0.00391 D92 -3.13387 -0.00001 0.00008 -0.00068 -0.00060 -3.13447 D93 -3.14065 -0.00001 -0.00057 0.00113 0.00056 -3.14009 D94 0.00375 -0.00000 -0.00003 0.00028 0.00025 0.00400 D95 -0.00223 0.00000 -0.00034 0.00087 0.00053 -0.00171 D96 -3.14102 0.00001 0.00020 0.00001 0.00022 -3.14080 D97 0.00060 0.00001 0.00006 0.00008 0.00015 0.00074 D98 -3.13379 0.00001 0.00037 -0.00052 -0.00015 -3.13394 D99 3.13937 0.00000 -0.00048 0.00094 0.00045 3.13982 D100 0.00498 0.00000 -0.00017 0.00033 0.00016 0.00514 D101 3.13270 0.00001 -0.00078 0.00234 0.00156 3.13426 D102 -0.01098 0.00012 0.00139 0.00061 0.00201 -0.00897 D103 0.00000 -0.00020 -0.00073 -0.00193 -0.00266 -0.00265 D104 3.13951 -0.00009 0.00144 -0.00365 -0.00221 3.13730 D105 0.02717 0.00033 0.00429 -0.00460 -0.00031 0.02686 D106 -3.13200 -0.00007 -0.00016 -0.00151 -0.00166 -3.13366 D107 -3.12350 0.00055 0.00426 -0.00026 0.00399 -3.11951 D108 0.00052 0.00015 -0.00019 0.00283 0.00264 0.00316 D109 3.14076 0.00008 0.00009 0.00087 0.00096 -3.14147 D110 -0.00269 0.00011 0.00109 -0.00005 0.00104 -0.00165 D111 0.00127 -0.00003 -0.00210 0.00261 0.00051 0.00178 D112 3.14100 0.00000 -0.00109 0.00169 0.00060 3.14159 D113 -3.13873 0.00007 0.00052 0.00034 0.00086 -3.13787 D114 -0.00114 -0.00002 0.00088 -0.00133 -0.00045 -0.00159 D115 0.00473 0.00004 -0.00049 0.00126 0.00077 0.00550 D116 -3.14086 -0.00005 -0.00013 -0.00041 -0.00054 -3.14140 D117 -0.00406 -0.00009 -0.00044 -0.00042 -0.00085 -0.00491 D118 3.13517 -0.00017 -0.00052 -0.00117 -0.00169 3.13348 D119 3.14158 0.00000 -0.00079 0.00127 0.00047 -3.14113 D120 -0.00238 -0.00008 -0.00088 0.00051 -0.00037 -0.00274 D121 3.12573 -0.00041 -0.00362 0.00139 -0.00223 3.12350 D122 0.00156 -0.00000 0.00078 -0.00166 -0.00088 0.00068 D123 -0.01355 -0.00033 -0.00354 0.00213 -0.00141 -0.01496 D124 -3.13772 0.00007 0.00087 -0.00093 -0.00006 -3.13779 Item Value Threshold Converged? Maximum Force 0.001036 0.000002 NO RMS Force 0.000278 0.000001 NO Maximum Displacement 0.151519 0.000006 NO RMS Displacement 0.026463 0.000004 NO Predicted change in Energy=-5.006250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102775 6.708413 2 9 0 -1.683321 11.043158 3.033737 3 9 0 2.327255 9.148462 -0.065162 4 8 0 1.180836 8.322007 4.503876 5 7 0 1.069871 11.300320 4.977722 6 7 0 2.358779 11.094658 5.316205 7 7 0 2.128668 13.046525 4.198424 8 7 0 -0.480117 7.328806 6.513456 9 7 0 3.573026 3.993973 12.021643 10 6 0 2.947908 12.169562 4.828807 11 6 0 0.953378 12.459027 4.310010 12 6 0 0.045456 10.319947 5.243504 13 6 0 0.065914 9.137973 4.244943 14 6 0 -1.254736 8.323820 4.399303 15 6 0 -1.258604 7.091968 3.493241 16 6 0 -1.427399 7.899961 5.827127 17 6 0 -2.170004 7.372035 8.072708 18 6 0 -0.876378 7.026104 7.795968 19 6 0 2.819294 4.508592 11.306843 20 6 0 0.069558 6.380360 8.711136 21 6 0 -0.197019 6.285161 10.080597 22 6 0 0.697887 5.670203 10.934583 23 6 0 1.888513 5.140450 10.428133 24 6 0 2.168215 5.233396 9.062331 25 6 0 1.263566 5.848136 8.216543 26 6 0 0.198800 9.629190 2.816745 27 6 0 1.225451 9.162748 2.002761 28 6 0 1.325578 9.615328 0.700618 29 6 0 0.438262 10.524117 0.156493 30 6 0 -0.587836 11.000145 0.961364 31 6 0 -0.685421 10.547019 2.261507 32 1 0 4.007769 12.328464 4.938985 33 1 0 0.008994 12.824617 3.942483 34 1 0 0.987388 7.850840 5.333133 35 1 0 -2.080506 8.980626 4.126203 36 1 0 -2.726982 7.226056 8.981756 37 1 0 -1.104813 6.707116 10.487758 38 1 0 0.485842 5.603585 11.991562 39 1 0 3.088128 4.823014 8.672357 40 1 0 1.473535 5.915272 7.159506 41 1 0 1.937352 8.452838 2.392107 42 1 0 0.551644 10.852212 -0.865690 43 1 0 -1.307400 11.717087 0.594848 44 1 0 -0.911739 10.833019 5.213339 45 1 0 0.203489 9.929583 6.246130 46 1 0 -0.406268 6.456948 3.727558 47 1 0 -2.172534 6.518171 3.636651 48 1 0 -1.196206 7.387636 2.447694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861618 0.000000 3 F 8.621160 5.410894 0.000000 4 O 4.645548 4.215374 4.782615 0.000000 5 N 5.385051 3.380130 5.625138 3.017813 0.000000 6 N 6.210471 4.642294 5.722567 3.120100 1.348389 7 N 7.486834 4.461081 5.780354 4.828329 2.185769 8 N 2.550420 5.229968 7.380427 2.789915 4.531432 9 N 9.329748 12.573888 13.198922 8.998403 10.453005 10 C 7.368727 5.093068 5.784737 4.246386 2.074796 11 C 6.292578 3.253574 5.655926 4.147802 1.342390 12 C 3.968860 2.897374 5.895839 2.414105 1.442636 13 C 3.993920 2.855972 4.867317 1.405666 2.494121 14 C 2.845304 3.072988 5.782917 2.437817 3.820722 15 C 3.749830 4.000429 5.454336 2.912945 5.033459 16 C 1.730179 4.212863 7.097552 2.954997 4.303521 17 C 1.712230 6.253419 9.466043 4.986697 5.958789 18 C 2.539072 6.282255 8.750144 4.092599 5.477164 19 C 8.173239 11.463786 12.291989 7.969130 9.447001 20 C 3.976220 7.552955 9.475388 4.765078 6.256598 21 C 4.689839 8.631678 10.840058 6.094837 7.266097 22 C 6.061370 9.846937 11.651073 6.972753 8.204925 23 C 6.750172 10.113212 11.241258 6.761651 8.265661 24 C 6.283766 9.215835 9.932983 5.594099 7.395807 25 C 4.971256 7.907837 8.978319 4.462149 6.344588 26 C 5.205061 2.364058 3.614804 2.349370 2.867274 27 C 6.348710 3.613836 2.343177 2.639018 3.666581 28 C 7.500499 4.066401 1.344522 4.019752 4.604151 29 C 7.742790 3.612347 2.347308 4.929549 4.923989 30 C 6.839640 2.344497 3.602810 4.780169 4.355367 31 C 5.537549 1.355839 4.055313 3.669035 3.320593 32 H 8.290850 6.137629 6.162631 4.922658 3.112848 33 H 6.198594 2.619799 5.911825 4.686350 2.126185 34 H 4.133468 4.755082 5.711449 0.973184 3.468723 35 H 2.848507 2.367547 6.084740 3.348548 4.003866 36 H 2.442848 7.144119 10.539814 6.043473 6.859156 37 H 4.411659 8.642821 11.362366 6.605975 7.495817 38 H 6.755591 10.702190 12.701241 7.996141 9.054714 39 H 7.106385 9.656654 9.779195 5.766883 7.725231 40 H 4.913016 7.299515 7.961041 3.595888 5.824248 41 H 6.494347 4.497858 2.583425 2.246998 3.942852 42 H 8.766817 4.498562 2.587742 5.969092 5.883436 43 H 7.278946 2.558061 4.499352 5.744423 5.003468 44 H 3.694907 2.321672 6.418051 3.344755 2.049552 45 H 3.632860 3.888389 6.704695 2.564167 2.058737 46 H 4.221976 4.810985 5.394545 2.569050 5.215377 47 H 3.532626 4.591116 6.392960 3.905252 5.931325 48 H 4.645035 3.734109 4.672229 3.278912 5.181240 6 7 8 9 10 6 N 0.000000 7 N 2.261011 0.000000 8 N 4.865633 6.697571 0.000000 9 N 9.841597 12.051458 7.608495 0.000000 10 C 1.319108 1.355582 6.166223 10.907241 0.000000 11 C 2.202064 1.318678 5.764483 11.746872 2.081127 12 C 2.440682 3.586948 3.291798 9.919923 3.466594 13 C 3.198976 4.419717 2.952522 9.961808 4.223424 14 C 4.644970 5.813064 2.461652 10.007743 5.712829 15 C 5.694750 6.886773 3.127912 10.279876 6.727587 16 C 4.980188 6.464163 1.301772 8.867526 6.194307 17 C 6.478126 8.104845 2.299751 7.745178 7.728660 18 C 5.759219 7.630078 1.376041 6.844512 7.062886 19 C 8.914936 11.131168 6.466550 1.159260 10.033541 20 C 6.244253 8.309167 2.455908 5.378531 7.541368 21 C 7.236214 9.258770 3.727443 4.819797 8.491055 22 C 7.984325 10.091239 4.866725 3.501124 9.196997 23 C 7.861651 10.068414 5.071883 2.586748 9.048932 24 C 6.958747 9.203485 4.230977 3.502455 8.163396 25 C 6.094050 8.289179 2.851897 4.821857 7.367101 26 C 3.613919 4.160722 4.406628 11.308016 4.249644 27 C 3.999452 4.551974 5.159329 11.515439 4.471501 28 C 4.955761 4.965150 6.502139 12.838079 5.118400 29 C 5.535027 5.055415 7.173871 13.901486 5.553047 30 C 5.258908 4.695277 6.657031 13.737867 5.368998 31 C 4.347211 4.232998 5.336490 12.503482 4.735478 32 H 2.093738 2.143610 6.900483 10.946085 1.077356 33 H 3.225114 2.146571 6.087124 12.488212 3.138771 34 H 3.521840 5.439231 1.954291 8.142304 4.769627 35 H 5.058903 5.852684 3.314926 10.916369 5.995658 36 H 7.366636 8.963006 3.339381 7.705671 8.595907 37 H 7.615246 9.497328 4.070849 5.621043 8.847970 38 H 8.844217 10.900883 5.824011 3.481732 10.023915 39 H 7.150470 9.410780 4.865410 3.484272 8.292424 40 H 5.568434 7.749321 2.496439 5.633794 6.835354 41 H 3.963226 4.939772 4.908474 10.737079 4.557715 42 H 6.445180 5.739971 8.242010 14.907969 6.317024 43 H 6.009950 5.153613 7.414266 14.629993 6.019866 44 H 3.282579 3.895348 3.762462 10.641366 4.102570 45 H 2.620580 4.196992 2.702373 8.941018 3.815513 46 H 5.628289 7.076026 2.920072 9.523281 6.715445 47 H 6.655669 7.838070 3.434736 10.473353 7.718703 48 H 5.882881 6.792854 4.128761 11.221542 6.760931 11 12 13 14 15 11 C 0.000000 12 C 2.504276 0.000000 13 C 3.438201 1.547451 0.000000 14 C 4.688675 2.527389 1.559098 0.000000 15 C 5.862192 3.896644 2.550596 1.529190 0.000000 16 C 5.362353 2.892447 2.503190 1.499383 2.475553 17 C 7.056268 4.647887 4.771756 3.903527 4.677671 18 C 6.709439 4.267816 4.237650 3.655757 4.320173 19 C 10.753918 8.844779 8.881593 8.880754 9.184523 20 C 7.556537 5.248371 5.248935 4.911486 5.431098 21 C 8.528758 6.303631 6.500963 6.127968 6.720949 22 C 9.488856 7.377952 7.561487 7.318764 7.824502 23 C 9.584752 7.556747 7.585109 7.507373 7.861647 24 C 8.733277 6.705412 6.547718 6.558288 6.797951 25 C 7.685122 5.506347 5.294431 5.200210 5.497094 26 C 3.287432 2.527809 1.516148 2.514209 3.003193 27 C 4.032726 3.637845 2.524385 3.549442 3.560925 28 C 4.610083 4.772108 3.791684 4.691085 4.565533 29 C 4.610957 5.106237 4.333067 5.070403 5.078670 30 C 3.964480 4.381831 3.831053 4.407595 4.704697 31 C 3.246198 3.078644 2.546358 3.136384 3.712558 32 H 3.121211 4.452729 5.118510 6.634936 7.566092 33 H 1.077309 2.822651 3.699469 4.697113 5.888284 34 H 4.720522 2.644194 1.920933 2.474443 3.000928 35 H 4.619255 2.749883 2.155454 1.089897 2.154806 36 H 7.921759 5.588659 5.821778 4.936748 5.683125 37 H 8.688223 6.471311 6.800912 6.301229 7.006784 38 H 10.306402 8.244653 8.525159 8.250557 8.802263 39 H 9.049637 7.157595 6.881471 7.026742 7.132004 40 H 7.156181 5.011151 4.567479 4.567634 4.721301 41 H 4.549298 3.898183 2.721156 3.772917 3.643981 42 H 5.434253 6.153193 5.412312 6.113585 6.034626 43 H 4.411804 5.039069 4.675577 5.098128 5.458460 44 H 2.634116 1.086450 2.183295 2.660147 4.132132 45 H 3.272458 1.087482 2.156460 2.848800 4.215230 46 H 6.181654 4.174316 2.771018 2.157858 1.088408 47 H 6.746741 4.685612 3.499147 2.164339 1.088612 48 H 5.814460 4.237537 2.808333 2.165328 1.088339 16 17 18 19 20 16 C 0.000000 17 C 2.423387 0.000000 18 C 2.223418 1.367378 0.000000 19 C 7.717712 6.599396 5.685253 0.000000 20 C 3.587140 2.531135 1.466053 4.219273 0.000000 21 C 4.713112 3.017545 2.496007 3.709181 1.398409 22 C 5.964459 4.394469 3.763998 2.447098 2.417196 23 C 6.307094 5.196110 4.257770 1.427490 2.791783 24 C 5.523183 4.936930 3.753268 2.446851 2.417277 25 C 4.142534 3.759303 2.478680 3.710070 1.397691 26 C 3.833687 6.191215 5.720553 10.255208 6.731675 27 C 4.822657 7.181924 6.522590 10.524612 7.353915 28 C 6.066503 8.461630 7.867445 11.866000 8.729892 29 C 6.520964 8.910957 8.504467 12.891321 9.512549 30 C 5.830236 8.138652 7.911262 12.679815 9.046189 31 C 4.502343 6.786353 6.562284 11.426449 7.715488 32 H 7.066929 8.517705 7.754499 10.154432 8.069608 33 H 5.465102 7.178959 7.018261 11.458092 8.016992 34 H 2.465287 4.207571 3.196775 7.086022 3.796792 35 H 2.118378 4.262685 4.328655 9.775926 5.692606 36 H 3.477751 1.076059 2.206991 6.599380 2.934122 37 H 4.821662 2.721987 2.720233 4.571982 2.154600 38 H 6.850847 5.053548 4.634891 2.666991 3.396744 39 H 6.160595 5.874099 4.619413 2.666768 3.396852 40 H 3.758941 4.028830 2.676027 4.581509 2.143598 41 H 4.840101 7.092795 6.257344 9.788126 6.907528 42 H 7.578007 9.970655 9.576151 13.912380 10.580428 43 H 6.477776 8.691488 8.605070 13.555030 9.810749 44 H 3.040637 4.662365 4.600416 9.542001 5.746625 45 H 2.637181 3.938390 3.463856 7.863867 4.323329 46 H 2.744665 4.777916 4.134841 8.464390 5.006828 47 H 2.694950 4.517488 4.386108 9.369557 5.549447 48 H 3.425856 5.708705 5.370012 10.143848 6.468961 21 22 23 24 25 21 C 0.000000 22 C 1.381420 0.000000 23 C 2.404286 1.398114 0.000000 24 C 2.781620 2.420329 1.397242 0.000000 25 C 2.408111 2.781977 2.404684 1.382625 0.000000 26 C 8.006419 9.045549 8.996507 7.887265 6.677419 27 C 8.692258 9.604876 9.359777 8.134257 7.042670 28 C 10.069375 10.985994 10.722219 9.477848 8.407420 29 C 10.810188 11.823498 11.687330 10.502305 9.354696 30 C 10.273471 11.380969 11.405614 10.318763 9.088922 31 C 8.918528 10.045851 10.126693 9.090052 7.832019 32 H 8.979862 9.551699 9.289215 8.409870 7.763226 33 H 8.971252 10.027446 10.229500 9.407535 8.277248 34 H 5.137371 6.017909 5.840998 4.706621 3.521527 35 H 6.802048 8.064267 8.379402 7.513902 6.142165 36 H 2.914351 4.238388 5.267310 5.285843 4.290535 37 H 1.080702 2.127103 3.379053 3.862176 3.391973 38 H 2.140709 1.080095 2.150881 3.398207 3.862049 39 H 3.861762 3.398331 2.150021 1.080154 2.141884 40 H 3.385312 3.861722 3.384742 2.137353 1.079779 41 H 8.268448 9.069356 8.692065 7.410127 6.415802 42 H 11.884428 12.888795 12.726424 11.521718 10.393968 43 H 10.987183 12.144797 12.253958 11.216791 9.957143 44 H 6.699555 7.872624 8.212237 7.460337 6.212910 45 H 5.305219 6.353608 6.577556 5.817672 4.654514 46 H 6.358805 7.333440 7.203950 6.048541 4.828042 47 H 6.743989 7.887850 8.032088 7.066169 5.764646 48 H 7.776569 8.863658 8.846057 7.727450 6.457566 26 27 28 29 30 26 C 0.000000 27 C 1.390738 0.000000 28 C 2.397460 1.382184 0.000000 29 C 2.816945 2.425221 1.381774 0.000000 30 C 2.437365 2.783620 2.376312 1.388271 0.000000 31 C 1.390160 2.373729 2.710819 2.386267 1.380295 32 H 5.128180 5.136581 5.702544 6.234523 6.221373 33 H 3.393239 4.318748 4.747907 4.450876 3.545698 34 H 3.180662 3.587360 4.968701 5.851970 5.613538 35 H 2.707499 3.933386 4.872257 4.948248 4.040139 36 H 7.234820 8.250993 9.524134 9.938876 9.118464 37 H 8.311580 9.135394 10.495361 11.121403 10.461813 38 H 10.023231 10.629713 12.011855 12.817284 12.326431 39 H 8.107758 8.172293 9.466863 10.585099 10.541777 40 H 5.854717 6.099152 7.445102 8.447214 8.277810 41 H 2.141655 1.078131 2.141679 3.396387 3.861654 42 H 3.896230 3.396515 2.140602 1.079518 2.158338 43 H 3.400702 3.862927 3.370630 2.159321 1.079867 44 H 2.902785 4.202998 5.181989 5.243054 4.267567 45 H 3.442519 4.431548 5.666617 6.123093 5.449866 46 H 3.355415 3.599831 4.705000 5.477920 5.322164 47 H 3.996737 4.605397 5.518103 5.913997 5.454953 48 H 2.665859 3.035360 3.791343 4.214096 3.953418 31 32 33 34 35 31 C 0.000000 32 H 5.689329 0.000000 33 H 2.914678 4.150830 0.000000 34 H 4.416171 5.415457 5.256389 0.000000 35 H 2.806590 6.995408 4.379045 3.484978 0.000000 36 H 7.769075 9.366720 8.013971 5.243983 5.203157 37 H 9.088012 9.408875 9.028013 5.679398 6.825702 38 H 10.976492 10.361796 10.823972 7.045309 8.936130 39 H 9.386315 8.433005 9.791753 4.973053 8.041644 40 H 7.078458 7.244452 7.761003 2.705254 5.588249 41 H 3.358808 5.078749 5.023414 3.148724 4.407815 42 H 3.376808 6.915083 5.225264 6.900979 5.945590 43 H 2.129241 6.891758 3.763798 6.531865 4.533915 44 H 2.974278 5.149095 2.535603 3.537574 2.445249 45 H 4.128996 4.683568 3.704840 2.401923 3.257490 46 H 4.353839 7.444862 6.384814 2.542259 3.054659 47 H 4.509340 8.582058 6.680110 3.826116 2.512333 48 H 3.205819 7.596029 5.766079 3.648067 2.477296 36 37 38 39 40 36 H 0.000000 37 H 2.273493 0.000000 38 H 4.691863 2.451406 0.000000 39 H 6.299670 4.942295 4.289324 0.000000 40 H 4.762677 4.283941 4.941807 2.467521 0.000000 41 H 8.166057 8.822804 10.118036 7.344484 5.420558 42 H 10.994117 12.199445 13.887453 11.565437 9.467155 43 H 9.618982 11.091010 13.056635 11.493262 9.191810 44 H 5.523248 6.699243 8.674361 8.005242 5.801838 45 H 4.835326 5.485194 7.197498 6.347028 4.308360 46 H 5.795157 6.800798 8.355708 6.271490 3.950359 47 H 5.420210 6.936382 8.815213 7.477062 5.105664 48 H 6.712924 8.069329 9.853808 7.979927 5.612177 41 42 43 44 45 41 H 0.000000 42 H 4.276731 0.000000 43 H 4.941041 2.517384 0.000000 44 H 4.662824 6.252715 4.718959 0.000000 45 H 4.476667 7.179863 6.116775 1.768216 0.000000 46 H 3.355526 6.429142 6.188293 4.648983 4.332921 47 H 4.709882 6.817340 6.085207 4.763766 4.908421 48 H 3.310125 5.102625 4.710579 4.427231 4.780037 46 47 48 46 H 0.000000 47 H 1.769663 0.000000 48 H 1.768681 1.767145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388248 0.0703021 0.0657936 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.9241033853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.8842423123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.030834 0.001767 0.002735 Rot= 1.000000 0.000113 -0.000345 0.000719 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2948 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2040 1007. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56010377 A.U. after 10 cycles NFock= 10 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 -0.000079356 0.000106967 0.000374539 2 9 -0.000031099 -0.000141899 -0.000038757 3 9 -0.000134188 0.000086540 0.000103368 4 8 -0.000192375 -0.000255442 0.000108718 5 7 -0.000899653 -0.000565411 -0.000024047 6 7 -0.000151619 0.000922320 -0.000433629 7 7 -0.000039581 -0.000505716 0.000283790 8 7 0.000259016 -0.000068333 -0.000206321 9 7 0.000310201 -0.000097618 0.000178542 10 6 0.001589120 -0.000021012 0.000225874 11 6 -0.000334974 0.000211109 -0.000196881 12 6 -0.000238570 0.000408990 0.000101634 13 6 0.000620798 -0.000314566 0.000238713 14 6 -0.000590843 -0.000109489 -0.000018466 15 6 -0.000017190 0.000041471 -0.000102508 16 6 0.000390819 -0.000258319 0.000141296 17 6 -0.000087154 -0.000052639 0.000126694 18 6 -0.000295090 0.000259187 -0.000119282 19 6 -0.000644700 0.000175190 -0.000360088 20 6 -0.000219292 0.000158925 -0.000065121 21 6 -0.000158191 -0.000009369 0.000455441 22 6 -0.000469169 0.000218550 0.000279934 23 6 0.000381784 -0.000092320 -0.000070907 24 6 0.000120290 0.000016909 -0.000404736 25 6 0.000531977 -0.000227109 -0.000123393 26 6 -0.000039658 0.000384216 0.000110358 27 6 0.000008773 0.000026969 -0.000086428 28 6 0.000413948 -0.000298014 -0.000419446 29 6 -0.000293633 0.000271061 0.000215900 30 6 0.000004462 0.000119821 -0.000127835 31 6 0.000102522 -0.000323505 -0.000166198 32 1 0.000140761 0.000028374 0.000015009 33 1 -0.000024062 -0.000146672 0.000162921 34 1 0.000042115 0.000347873 -0.000136064 35 1 0.000018430 -0.000166588 0.000023543 36 1 -0.000076771 -0.000025118 0.000052911 37 1 0.000055762 -0.000096983 0.000088024 38 1 -0.000147607 0.000059428 0.000025391 39 1 0.000049844 -0.000006328 -0.000159325 40 1 0.000078076 -0.000065085 0.000047159 41 1 -0.000055817 0.000001338 -0.000011026 42 1 0.000010499 -0.000006832 -0.000065382 43 1 0.000016573 -0.000018677 -0.000015292 44 1 0.000033909 -0.000234110 0.000180976 45 1 -0.000066700 0.000088406 -0.000084069 46 1 -0.000005598 -0.000001576 0.000025855 47 1 0.000125918 0.000180038 0.000002421 48 1 -0.000012709 -0.000004953 -0.000133812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589120 RMS 0.000275040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065513 RMS 0.000195242 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.42D-05 DEPred=-5.01D-05 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 2.1213D-01 2.8697D-01 Trust test= 6.83D-01 RLast= 9.57D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00278 0.00314 0.00387 0.00783 0.01007 Eigenvalues --- 0.01121 0.01237 0.01390 0.01626 0.01731 Eigenvalues --- 0.01747 0.01827 0.01847 0.01971 0.02007 Eigenvalues --- 0.02117 0.02124 0.02179 0.02186 0.02193 Eigenvalues --- 0.02226 0.02228 0.02231 0.02256 0.02262 Eigenvalues --- 0.02263 0.02273 0.02282 0.02297 0.02301 Eigenvalues --- 0.02313 0.02317 0.02338 0.02401 0.02500 Eigenvalues --- 0.02548 0.02585 0.03518 0.04500 0.04982 Eigenvalues --- 0.05230 0.05462 0.05506 0.05634 0.05693 Eigenvalues --- 0.05948 0.07076 0.08137 0.09616 0.12830 Eigenvalues --- 0.15752 0.15850 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16053 0.16186 0.17535 Eigenvalues --- 0.18874 0.19217 0.21159 0.21989 0.22286 Eigenvalues --- 0.22462 0.22909 0.23468 0.23530 0.23738 Eigenvalues --- 0.23939 0.24567 0.24605 0.24936 0.24995 Eigenvalues --- 0.24998 0.25000 0.25105 0.25556 0.25937 Eigenvalues --- 0.26520 0.29158 0.29523 0.30249 0.30755 Eigenvalues --- 0.31148 0.33420 0.34655 0.34885 0.34976 Eigenvalues --- 0.35045 0.35107 0.35227 0.35714 0.35837 Eigenvalues --- 0.35950 0.35992 0.36000 0.36016 0.36065 Eigenvalues --- 0.36219 0.36295 0.36387 0.36472 0.38020 Eigenvalues --- 0.39001 0.39658 0.41522 0.42176 0.42917 Eigenvalues --- 0.43639 0.44083 0.44742 0.46082 0.47070 Eigenvalues --- 0.47297 0.47434 0.47729 0.47832 0.48048 Eigenvalues --- 0.48410 0.48867 0.49873 0.51384 0.52691 Eigenvalues --- 0.53146 0.53913 0.54966 0.56475 0.60559 Eigenvalues --- 0.64336 0.67934 1.28715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.08421317D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62071 0.19830 0.21299 -0.03444 -0.00587 RFO-DIIS coefs: -0.03966 0.04798 Iteration 1 RMS(Cart)= 0.01010132 RMS(Int)= 0.00002265 Iteration 2 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26956 0.00040 0.00086 0.00040 0.00126 3.27083 R2 3.23565 -0.00024 -0.00001 -0.00032 -0.00033 3.23531 R3 2.56216 -0.00005 0.00005 -0.00019 -0.00014 2.56202 R4 2.54078 -0.00019 -0.00037 0.00008 -0.00030 2.54048 R5 2.65632 -0.00018 -0.00038 0.00001 -0.00037 2.65595 R6 1.83905 -0.00029 -0.00049 -0.00005 -0.00054 1.83851 R7 2.54809 0.00063 -0.00007 0.00061 0.00054 2.54862 R8 2.53675 -0.00011 0.00034 -0.00037 -0.00004 2.53671 R9 2.72619 0.00012 -0.00021 0.00023 0.00003 2.72621 R10 2.49275 -0.00006 -0.00019 0.00002 -0.00018 2.49258 R11 2.56168 0.00015 0.00032 0.00011 0.00043 2.56210 R12 2.49194 0.00063 -0.00042 0.00072 0.00030 2.49225 R13 2.45999 -0.00014 -0.00022 -0.00005 -0.00027 2.45973 R14 2.60034 0.00016 0.00008 0.00014 0.00023 2.60057 R15 2.19068 0.00036 0.00006 0.00014 0.00020 2.19088 R16 2.03591 0.00014 -0.00006 0.00022 0.00016 2.03607 R17 2.03582 -0.00008 -0.00003 -0.00003 -0.00006 2.03576 R18 2.92426 0.00030 0.00036 0.00001 0.00036 2.92462 R19 2.05309 -0.00014 -0.00004 -0.00018 -0.00022 2.05287 R20 2.05504 -0.00012 -0.00012 -0.00013 -0.00025 2.05480 R21 2.94627 0.00041 0.00047 0.00058 0.00105 2.94732 R22 2.86510 0.00051 0.00020 0.00071 0.00091 2.86601 R23 2.88975 -0.00004 -0.00002 -0.00006 -0.00008 2.88967 R24 2.83342 0.00025 0.00001 0.00033 0.00034 2.83376 R25 2.05961 -0.00012 -0.00007 -0.00021 -0.00028 2.05932 R26 2.05679 0.00001 -0.00004 0.00003 -0.00001 2.05678 R27 2.05718 -0.00020 -0.00007 -0.00024 -0.00032 2.05686 R28 2.05666 0.00013 0.00006 0.00013 0.00020 2.05686 R29 2.58397 -0.00003 -0.00009 -0.00003 -0.00012 2.58384 R30 2.03346 0.00009 0.00004 0.00011 0.00015 2.03361 R31 2.77044 -0.00014 -0.00006 -0.00019 -0.00025 2.77019 R32 2.69757 -0.00036 -0.00015 -0.00039 -0.00054 2.69703 R33 2.64261 0.00038 0.00007 0.00036 0.00043 2.64304 R34 2.64125 0.00055 0.00015 0.00052 0.00068 2.64193 R35 2.61051 -0.00033 -0.00003 -0.00026 -0.00029 2.61021 R36 2.04223 -0.00005 0.00002 -0.00008 -0.00007 2.04216 R37 2.64205 0.00058 0.00019 0.00054 0.00073 2.64278 R38 2.04108 0.00005 0.00001 0.00005 0.00006 2.04115 R39 2.64041 0.00033 0.00012 0.00032 0.00044 2.64085 R40 2.61278 -0.00036 -0.00009 -0.00031 -0.00040 2.61238 R41 2.04120 0.00010 0.00003 0.00011 0.00014 2.04134 R42 2.04049 -0.00004 0.00000 -0.00003 -0.00003 2.04046 R43 2.62811 0.00027 0.00015 0.00029 0.00044 2.62855 R44 2.62702 -0.00011 -0.00015 -0.00005 -0.00020 2.62682 R45 2.61195 0.00028 0.00006 0.00022 0.00028 2.61223 R46 2.03737 -0.00004 0.00004 -0.00007 -0.00003 2.03734 R47 2.61117 0.00024 0.00023 0.00018 0.00041 2.61158 R48 2.62345 -0.00017 -0.00020 -0.00014 -0.00034 2.62312 R49 2.03999 0.00006 0.00005 0.00007 0.00012 2.04011 R50 2.60838 0.00006 0.00006 0.00008 0.00015 2.60853 R51 2.04065 -0.00002 -0.00002 -0.00003 -0.00005 2.04061 A1 1.56194 0.00011 -0.00012 0.00024 0.00012 1.56206 A2 1.85495 -0.00021 0.00028 -0.00080 -0.00052 1.85443 A3 1.91715 -0.00056 0.00008 -0.00112 -0.00104 1.91611 A4 2.12807 0.00010 -0.00110 0.00077 -0.00033 2.12774 A5 2.23521 0.00047 0.00103 0.00037 0.00140 2.23661 A6 1.78224 0.00104 -0.00024 0.00224 0.00201 1.78424 A7 1.78346 0.00073 -0.00020 0.00165 0.00144 1.78490 A8 1.95881 -0.00028 -0.00025 -0.00045 -0.00071 1.95811 A9 2.01427 -0.00107 0.00030 -0.00248 -0.00219 2.01208 A10 2.11971 0.00054 -0.00009 0.00131 0.00122 2.12093 A11 2.14918 0.00052 -0.00021 0.00117 0.00096 2.15014 A12 1.92763 -0.00015 0.00006 -0.00028 -0.00022 1.92741 A13 2.13967 -0.00012 -0.00039 -0.00047 -0.00087 2.13880 A14 2.21584 0.00027 0.00032 0.00075 0.00107 2.21692 A15 1.97229 -0.00013 0.00005 -0.00072 -0.00067 1.97163 A16 1.87505 0.00025 0.00143 0.00088 0.00231 1.87736 A17 1.88663 -0.00007 -0.00132 0.00009 -0.00123 1.88540 A18 1.93311 0.00001 0.00025 0.00000 0.00025 1.93337 A19 1.89530 0.00003 -0.00011 0.00023 0.00012 1.89542 A20 1.89985 -0.00010 -0.00034 -0.00050 -0.00084 1.89901 A21 1.91241 -0.00013 0.00034 -0.00012 0.00022 1.91262 A22 1.92889 0.00008 -0.00016 0.00006 -0.00010 1.92879 A23 1.86719 0.00010 -0.00053 0.00080 0.00027 1.86746 A24 1.90051 0.00002 0.00029 -0.00037 -0.00008 1.90043 A25 1.94073 0.00011 0.00034 -0.00059 -0.00025 1.94047 A26 1.91420 -0.00018 -0.00029 0.00025 -0.00005 1.91415 A27 1.94350 -0.00020 -0.00039 -0.00034 -0.00073 1.94277 A28 1.91712 0.00000 -0.00000 -0.00000 -0.00000 1.91712 A29 1.87788 0.00010 0.00029 0.00039 0.00068 1.87856 A30 1.91370 0.00024 0.00062 0.00059 0.00120 1.91490 A31 1.91248 -0.00005 -0.00014 -0.00042 -0.00056 1.91192 A32 1.89835 -0.00009 -0.00038 -0.00023 -0.00061 1.89773 A33 1.91820 -0.00001 -0.00001 0.00006 0.00005 1.91825 A34 1.92695 -0.00013 -0.00004 -0.00049 -0.00053 1.92642 A35 1.92861 0.00009 -0.00009 0.00031 0.00022 1.92883 A36 1.89817 0.00005 0.00018 0.00005 0.00024 1.89841 A37 1.89697 -0.00001 0.00004 0.00018 0.00022 1.89719 A38 1.89429 0.00000 -0.00008 -0.00010 -0.00018 1.89411 A39 1.98587 0.00000 0.00006 -0.00002 0.00004 1.98591 A40 2.15327 -0.00017 -0.00129 -0.00013 -0.00143 2.15184 A41 2.14397 0.00017 0.00125 0.00016 0.00141 2.14537 A42 1.92986 -0.00022 -0.00010 -0.00042 -0.00051 1.92935 A43 2.10553 0.00008 0.00052 0.00011 0.00063 2.10616 A44 2.24765 0.00014 -0.00043 0.00031 -0.00012 2.24753 A45 1.98823 0.00039 0.00040 0.00065 0.00105 1.98929 A46 2.08621 -0.00020 -0.00001 -0.00033 -0.00034 2.08587 A47 2.20871 -0.00019 -0.00040 -0.00032 -0.00072 2.20799 A48 2.11566 -0.00010 -0.00013 -0.00024 -0.00037 2.11529 A49 2.09212 -0.00011 -0.00010 -0.00018 -0.00028 2.09184 A50 2.07540 0.00021 0.00023 0.00042 0.00065 2.07606 A51 2.10855 -0.00013 -0.00014 -0.00025 -0.00039 2.10817 A52 2.09729 0.00019 -0.00012 0.00044 0.00033 2.09762 A53 2.07724 -0.00006 0.00025 -0.00019 0.00006 2.07730 A54 2.09026 -0.00014 -0.00010 -0.00029 -0.00040 2.08987 A55 2.10046 -0.00009 0.00001 -0.00033 -0.00033 2.10013 A56 2.09243 0.00023 0.00010 0.00063 0.00072 2.09316 A57 2.09441 -0.00019 -0.00016 -0.00035 -0.00051 2.09390 A58 2.09512 -0.00012 -0.00006 -0.00029 -0.00035 2.09477 A59 2.09365 0.00031 0.00022 0.00064 0.00086 2.09451 A60 2.09043 -0.00021 -0.00013 -0.00045 -0.00059 2.08984 A61 2.09223 0.00024 0.00011 0.00062 0.00073 2.09296 A62 2.10053 -0.00003 0.00003 -0.00017 -0.00015 2.10038 A63 2.10806 -0.00004 -0.00008 -0.00006 -0.00014 2.10792 A64 2.08157 0.00013 -0.00011 0.00037 0.00026 2.08183 A65 2.09354 -0.00009 0.00019 -0.00031 -0.00012 2.09341 A66 2.10293 0.00038 0.00006 0.00068 0.00074 2.10367 A67 2.13459 -0.00015 0.00014 -0.00027 -0.00013 2.13446 A68 2.04565 -0.00023 -0.00021 -0.00041 -0.00062 2.04503 A69 2.08869 0.00009 0.00019 0.00020 0.00039 2.08908 A70 2.09085 -0.00006 -0.00008 -0.00006 -0.00014 2.09071 A71 2.10365 -0.00003 -0.00011 -0.00014 -0.00026 2.10339 A72 2.06786 0.00009 0.00016 0.00005 0.00021 2.06807 A73 2.07431 0.00006 0.00008 0.00007 0.00014 2.07445 A74 2.14102 -0.00014 -0.00024 -0.00011 -0.00035 2.14067 A75 2.06218 0.00005 0.00014 0.00002 0.00016 2.06234 A76 2.10055 -0.00005 -0.00025 0.00002 -0.00023 2.10032 A77 2.12045 -0.00001 0.00012 -0.00004 0.00008 2.12052 A78 2.07806 -0.00003 -0.00008 -0.00007 -0.00015 2.07791 A79 2.12161 -0.00001 0.00013 -0.00007 0.00006 2.12167 A80 2.08351 0.00004 -0.00004 0.00014 0.00010 2.08360 A81 2.07402 -0.00018 0.00003 -0.00029 -0.00026 2.07376 A82 2.05827 -0.00008 -0.00025 -0.00009 -0.00034 2.05793 A83 2.15075 0.00026 0.00021 0.00037 0.00058 2.15133 A84 3.13990 0.00015 -0.00032 0.00372 0.00340 3.14330 A85 3.14385 -0.00016 -0.00083 -0.00222 -0.00304 3.14081 D1 0.00229 -0.00007 -0.00128 -0.00024 -0.00153 0.00076 D2 3.13044 -0.00002 -0.00047 0.00069 0.00022 3.13066 D3 0.00380 0.00007 0.00125 0.00033 0.00159 0.00539 D4 -3.12117 0.00004 0.00160 0.00020 0.00180 -3.11937 D5 1.25999 -0.00017 -0.00886 -0.00121 -0.01007 1.24992 D6 -0.83436 -0.00016 -0.00934 -0.00070 -0.01005 -0.84441 D7 -2.91745 -0.00004 -0.00858 -0.00151 -0.01009 -2.92754 D8 0.00743 -0.00004 -0.00021 -0.00037 -0.00058 0.00685 D9 3.07536 0.00002 -0.00012 -0.00003 -0.00015 3.07521 D10 -0.00899 0.00003 0.00010 0.00035 0.00045 -0.00854 D11 -3.14105 0.00006 0.00097 0.00078 0.00174 -3.13931 D12 -3.07117 -0.00000 0.00012 -0.00003 0.00009 -3.07108 D13 0.07996 0.00003 0.00098 0.00040 0.00139 0.08134 D14 -1.34640 0.00007 -0.00558 -0.00055 -0.00613 -1.35252 D15 2.79922 -0.00004 -0.00693 -0.00071 -0.00764 2.79158 D16 0.75163 -0.00002 -0.00659 -0.00064 -0.00723 0.74440 D17 1.70716 0.00009 -0.00554 -0.00021 -0.00575 1.70141 D18 -0.43041 -0.00002 -0.00689 -0.00037 -0.00726 -0.43767 D19 -2.47800 0.00000 -0.00655 -0.00030 -0.00685 -2.48485 D20 -0.00376 0.00004 0.00025 0.00030 0.00055 -0.00320 D21 3.13025 -0.00000 0.00019 -0.00019 0.00000 3.13025 D22 -0.00136 -0.00003 -0.00020 -0.00011 -0.00031 -0.00167 D23 -3.13523 0.00002 -0.00013 0.00039 0.00026 -3.13497 D24 0.00611 -0.00000 0.00005 -0.00014 -0.00009 0.00603 D25 3.13766 -0.00004 -0.00087 -0.00060 -0.00147 3.13619 D26 -0.00774 0.00005 0.00094 0.00009 0.00102 -0.00672 D27 -3.13597 0.00000 0.00015 -0.00084 -0.00069 -3.13666 D28 0.01086 0.00001 0.00007 0.00019 0.00025 0.01111 D29 -3.13885 -0.00002 -0.00071 -0.00014 -0.00085 -3.13970 D30 1.25940 -0.00015 -0.00861 0.00052 -0.00809 1.25131 D31 -2.91217 -0.00012 -0.00842 0.00029 -0.00813 -2.92030 D32 -0.80109 -0.00026 -0.00838 -0.00003 -0.00840 -0.80949 D33 -2.91898 0.00009 -0.00656 0.00116 -0.00540 -2.92438 D34 -0.80737 0.00012 -0.00636 0.00093 -0.00544 -0.81280 D35 1.30372 -0.00002 -0.00632 0.00062 -0.00571 1.29801 D36 -0.83366 0.00000 -0.00690 0.00070 -0.00621 -0.83986 D37 1.27796 0.00003 -0.00671 0.00046 -0.00625 1.27171 D38 -2.89414 -0.00011 -0.00667 0.00015 -0.00652 -2.90066 D39 -0.98246 -0.00016 -0.00043 -0.00072 -0.00115 -0.98361 D40 1.14092 0.00001 0.00008 -0.00020 -0.00012 1.14080 D41 -3.07849 -0.00004 -0.00022 -0.00025 -0.00046 -3.07895 D42 -3.08394 -0.00006 -0.00094 -0.00037 -0.00131 -3.08525 D43 -0.96056 0.00011 -0.00043 0.00015 -0.00028 -0.96084 D44 1.10322 0.00006 -0.00072 0.00010 -0.00062 1.10260 D45 1.07198 -0.00009 -0.00136 0.00044 -0.00091 1.07107 D46 -3.08783 0.00008 -0.00085 0.00096 0.00012 -3.08771 D47 -1.02405 0.00003 -0.00114 0.00091 -0.00023 -1.02427 D48 0.09306 -0.00006 -0.00465 -0.00014 -0.00479 0.08827 D49 -3.05346 -0.00015 -0.00582 -0.00102 -0.00684 -3.06030 D50 2.18068 -0.00009 -0.00437 -0.00013 -0.00450 2.17618 D51 -0.96584 -0.00018 -0.00554 -0.00101 -0.00656 -0.97240 D52 -1.99948 -0.00012 -0.00398 -0.00081 -0.00480 -2.00428 D53 1.13718 -0.00021 -0.00515 -0.00170 -0.00685 1.13033 D54 1.01596 0.00005 0.00083 0.00088 0.00171 1.01767 D55 3.10988 0.00003 0.00102 0.00068 0.00170 3.11158 D56 -1.07752 0.00001 0.00084 0.00043 0.00127 -1.07626 D57 -1.10941 0.00002 0.00067 0.00071 0.00138 -1.10802 D58 0.98452 -0.00000 0.00087 0.00050 0.00137 0.98589 D59 3.08030 -0.00002 0.00069 0.00025 0.00094 3.08124 D60 3.09143 0.00002 0.00085 0.00089 0.00174 3.09317 D61 -1.09783 -0.00000 0.00105 0.00068 0.00173 -1.09610 D62 0.99795 -0.00002 0.00087 0.00043 0.00130 0.99925 D63 2.30216 -0.00001 0.00311 -0.00076 0.00235 2.30451 D64 -0.85408 0.00005 0.00398 0.00026 0.00424 -0.84983 D65 -1.83993 -0.00010 0.00302 -0.00080 0.00222 -1.83771 D66 1.28702 -0.00004 0.00389 0.00022 0.00412 1.29114 D67 0.25108 -0.00007 0.00298 -0.00109 0.00189 0.25297 D68 -2.90516 -0.00002 0.00386 -0.00007 0.00378 -2.90137 D69 -0.00895 -0.00007 -0.00103 -0.00037 -0.00139 -0.01034 D70 3.14143 -0.00003 -0.00018 -0.00002 -0.00020 3.14123 D71 3.11430 -0.00003 -0.00140 -0.00022 -0.00162 3.11268 D72 -0.01850 0.00001 -0.00055 0.00012 -0.00043 -0.01893 D73 2.92769 0.00009 -0.00722 0.00186 -0.00536 2.92232 D74 -0.21255 0.00007 -0.00750 0.00169 -0.00581 -0.21836 D75 -0.22314 0.00005 -0.00811 0.00149 -0.00661 -0.22975 D76 2.91981 0.00004 -0.00838 0.00132 -0.00706 2.91275 D77 3.13711 -0.00001 -0.00089 -0.00008 -0.00098 3.13613 D78 -0.01991 0.00001 -0.00127 0.00037 -0.00090 -0.02081 D79 -0.00583 0.00000 -0.00062 0.00009 -0.00054 -0.00637 D80 3.12034 0.00003 -0.00100 0.00054 -0.00046 3.11988 D81 -3.13995 0.00001 0.00082 -0.00001 0.00081 -3.13914 D82 -0.00522 0.00000 0.00063 -0.00005 0.00058 -0.00464 D83 0.00297 -0.00001 0.00055 -0.00018 0.00037 0.00335 D84 3.13770 -0.00001 0.00036 -0.00021 0.00015 3.13785 D85 0.00492 -0.00000 0.00023 0.00004 0.00027 0.00518 D86 3.13825 0.00002 0.00010 0.00026 0.00036 3.13861 D87 -3.12143 -0.00003 0.00061 -0.00042 0.00019 -3.12124 D88 0.01190 -0.00001 0.00048 -0.00020 0.00028 0.01218 D89 3.13728 0.00002 0.00028 0.00018 0.00045 3.13773 D90 -0.00110 0.00000 0.00024 -0.00008 0.00016 -0.00094 D91 0.00391 0.00000 0.00041 -0.00004 0.00037 0.00428 D92 -3.13447 -0.00001 0.00037 -0.00030 0.00008 -3.13440 D93 -3.14009 -0.00002 -0.00035 -0.00027 -0.00061 -3.14070 D94 0.00400 -0.00001 -0.00020 -0.00007 -0.00027 0.00374 D95 -0.00171 -0.00000 -0.00031 -0.00001 -0.00032 -0.00203 D96 -3.14080 0.00001 -0.00016 0.00019 0.00002 -3.14077 D97 0.00074 0.00001 -0.00009 0.00014 0.00005 0.00079 D98 -3.13394 0.00001 0.00010 0.00017 0.00028 -3.13366 D99 3.13982 -0.00000 -0.00024 -0.00006 -0.00030 3.13953 D100 0.00514 0.00000 -0.00005 -0.00002 -0.00007 0.00507 D101 3.13426 -0.00001 -0.00053 -0.00034 -0.00087 3.13339 D102 -0.00897 -0.00002 -0.00066 0.00013 -0.00053 -0.00951 D103 -0.00265 0.00008 0.00058 0.00050 0.00108 -0.00157 D104 3.13730 0.00007 0.00045 0.00097 0.00142 3.13872 D105 0.02686 -0.00005 0.00102 0.00049 0.00151 0.02838 D106 -3.13366 -0.00000 0.00048 -0.00006 0.00042 -3.13324 D107 -3.11951 -0.00014 -0.00011 -0.00036 -0.00047 -3.11998 D108 0.00316 -0.00009 -0.00065 -0.00091 -0.00157 0.00159 D109 -3.14147 -0.00003 -0.00016 -0.00026 -0.00042 3.14130 D110 -0.00165 -0.00000 -0.00021 0.00029 0.00007 -0.00158 D111 0.00178 -0.00002 -0.00003 -0.00073 -0.00076 0.00102 D112 3.14159 0.00001 -0.00008 -0.00018 -0.00026 3.14133 D113 -3.13787 -0.00003 -0.00018 -0.00015 -0.00033 -3.13820 D114 -0.00159 0.00003 0.00004 0.00047 0.00051 -0.00108 D115 0.00550 -0.00005 -0.00013 -0.00069 -0.00082 0.00468 D116 -3.14140 0.00000 0.00009 -0.00007 0.00002 -3.14138 D117 -0.00491 0.00004 0.00008 0.00029 0.00037 -0.00455 D118 3.13348 0.00007 0.00017 0.00055 0.00072 3.13420 D119 -3.14113 -0.00002 -0.00014 -0.00034 -0.00048 3.14157 D120 -0.00274 0.00001 -0.00005 -0.00007 -0.00012 -0.00286 D121 3.12350 0.00008 -0.00021 -0.00003 -0.00024 3.12326 D122 0.00068 0.00004 0.00033 0.00052 0.00084 0.00152 D123 -0.01496 0.00005 -0.00030 -0.00029 -0.00059 -0.01555 D124 -3.13779 0.00001 0.00023 0.00026 0.00049 -3.13729 Item Value Threshold Converged? Maximum Force 0.001066 0.000002 NO RMS Force 0.000195 0.000001 NO Maximum Displacement 0.057044 0.000006 NO RMS Displacement 0.010105 0.000004 NO Predicted change in Energy=-1.537532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904324 8.094727 6.704784 2 9 0 -1.696066 11.031875 3.030860 3 9 0 2.326820 9.164808 -0.068382 4 8 0 1.179750 8.322287 4.499598 5 7 0 1.073715 11.294410 4.982476 6 7 0 2.358804 11.084931 5.334019 7 7 0 2.148877 13.032774 4.208211 8 7 0 -0.478620 7.329098 6.512318 9 7 0 3.577082 4.005504 12.022796 10 6 0 2.959060 12.154682 4.849125 11 6 0 0.969412 12.451552 4.310089 12 6 0 0.043294 10.318717 5.242268 13 6 0 0.064174 9.137579 4.242429 14 6 0 -1.256134 8.321850 4.397027 15 6 0 -1.259349 7.092157 3.488108 16 6 0 -1.427231 7.896135 5.824676 17 6 0 -2.171590 7.365730 8.069624 18 6 0 -0.876222 7.025474 7.794326 19 6 0 2.819750 4.517198 11.309533 20 6 0 0.070358 6.382925 8.710865 21 6 0 -0.195473 6.292947 10.081056 22 6 0 0.699490 5.679965 10.936152 23 6 0 1.889344 5.147442 10.429731 24 6 0 2.168631 5.235573 9.063284 25 6 0 1.263779 5.848209 8.216534 26 6 0 0.195321 9.630835 2.814261 27 6 0 1.224764 9.171080 1.999604 28 6 0 1.322258 9.624801 0.697503 29 6 0 0.429222 10.528706 0.154050 30 6 0 -0.600048 10.997379 0.958881 31 6 0 -0.694891 10.542491 2.258693 32 1 0 4.018597 12.309110 4.969171 33 1 0 0.029854 12.820424 3.933664 34 1 0 0.990886 7.857441 5.333132 35 1 0 -2.083079 8.977752 4.125912 36 1 0 -2.729213 7.216231 8.977801 37 1 0 -1.102408 6.717258 10.487592 38 1 0 0.487958 5.617069 11.993496 39 1 0 3.087784 4.823079 8.673541 40 1 0 1.472830 5.911623 7.159100 41 1 0 1.940814 8.465056 2.388369 42 1 0 0.540577 10.857949 -0.868051 43 1 0 -1.324356 11.709646 0.592665 44 1 0 -0.912266 10.834417 5.209499 45 1 0 0.195969 9.926985 6.245049 46 1 0 -0.406959 6.456770 3.721214 47 1 0 -2.173220 6.518260 3.630212 48 1 0 -1.197084 7.390101 2.443090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.856381 0.000000 3 F 8.624715 5.410624 0.000000 4 O 4.646965 4.215374 4.784565 0.000000 5 N 5.387867 3.398443 5.622868 3.012961 0.000000 6 N 6.206515 4.663618 5.733571 3.117471 1.348673 7 N 7.493466 4.491475 5.769062 4.817967 2.185719 8 N 2.550935 5.226211 7.385522 2.790637 4.524805 9 N 9.328001 12.571033 13.205232 8.998906 10.438443 10 C 7.369259 5.122205 5.789729 4.239737 2.076627 11 C 6.302564 3.279738 5.640590 4.138960 1.342371 12 C 3.971591 2.902463 5.894828 2.414295 1.442649 13 C 3.995336 2.855644 4.868613 1.405470 2.493745 14 C 2.844970 3.066624 5.786883 2.438043 3.821918 15 C 3.749412 3.990135 5.459406 2.912994 5.033414 16 C 1.730847 4.208390 7.101448 2.955298 4.302593 17 C 1.712053 6.249471 9.470983 4.989145 5.957938 18 C 2.538424 6.278057 8.755478 4.094383 5.471067 19 C 8.171135 11.461677 12.300415 7.971418 9.434559 20 C 3.975343 7.549532 9.481860 4.767247 6.247423 21 C 4.688656 8.626383 10.845305 6.096075 7.254033 22 C 6.059953 9.842524 11.657277 6.974363 8.191966 23 C 6.748405 10.110638 11.249044 6.763847 8.253669 24 C 6.282687 9.215376 9.942396 5.597581 7.386566 25 C 4.970444 7.907103 8.987197 4.465840 6.336905 26 C 5.206111 2.363721 3.615259 2.349842 2.870577 27 C 6.351898 3.613488 2.343317 2.640539 3.664542 28 C 7.502836 4.066288 1.344365 4.021540 4.605471 29 C 7.742667 3.611934 2.347460 4.931062 4.931062 30 C 6.837432 2.344258 3.602796 4.781263 4.367954 31 C 5.535419 1.355762 4.055123 3.669501 3.333517 32 H 8.288559 6.168124 6.174600 4.916738 3.114823 33 H 6.214557 2.644384 5.886931 4.677156 2.125646 34 H 4.136471 4.753651 5.715792 0.972898 3.455804 35 H 2.846885 2.359732 6.088867 3.348929 4.008235 36 H 2.443159 7.140913 10.544849 6.046292 6.859769 37 H 4.410664 8.635461 11.365680 6.606090 7.482789 38 H 6.754024 10.696678 12.706564 7.997204 9.040449 39 H 7.105283 9.657858 9.790347 5.771208 7.717420 40 H 4.912414 7.300770 7.971763 3.601408 5.819913 41 H 6.499534 4.497583 2.583462 2.248754 3.935289 42 H 8.766445 4.498259 2.587829 5.970744 5.890959 43 H 7.274746 2.557799 4.499363 5.745335 5.019323 44 H 3.702712 2.323747 6.413681 3.345339 2.051159 45 H 3.630474 3.889934 6.706777 2.566998 2.057761 46 H 4.221542 4.803121 5.400746 2.569763 5.214014 47 H 3.531677 4.578167 6.397982 3.905477 5.931510 48 H 4.644696 3.722496 4.677069 3.278344 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259559 0.000000 8 N 4.852385 6.689139 0.000000 9 N 9.815407 12.024937 7.606600 0.000000 10 C 1.319014 1.355807 6.153871 10.874401 0.000000 11 C 2.201477 1.318839 5.760742 11.731220 2.082641 12 C 2.440715 3.587320 3.289870 9.915637 3.468000 13 C 3.201417 4.418111 2.952563 9.960563 4.225087 14 C 4.645465 5.815716 2.462629 10.007156 5.715143 15 C 5.695670 6.886617 3.132335 10.283938 6.728782 16 C 4.974256 6.464254 1.301631 8.865486 6.190838 17 C 6.468421 8.105081 2.300585 7.743766 7.721998 18 C 5.744362 7.622277 1.376161 6.843398 7.049282 19 C 8.891251 11.108280 6.465238 1.159364 10.004371 20 C 6.224864 8.295458 2.455653 5.377558 7.521357 21 C 7.212614 9.241837 3.726885 4.820261 8.466647 22 C 7.959327 10.071233 4.865994 3.502163 9.169489 23 C 7.838396 10.047544 5.070799 2.586568 9.021578 24 C 6.939638 9.185231 4.230629 3.500787 8.139901 25 C 6.077106 8.274541 2.851901 4.820224 7.347450 26 C 3.625497 4.163252 4.407699 11.308304 4.260133 27 C 4.008390 4.543634 5.163235 11.518721 4.475426 28 C 4.970280 4.962122 6.505804 12.842234 5.129853 29 C 5.555605 5.065945 7.175600 13.904255 5.575627 30 C 5.282452 4.717792 6.656703 13.738447 5.398203 31 C 4.367713 4.253133 5.335353 12.502785 4.760342 32 H 2.094431 2.144435 6.885258 10.904055 1.077440 33 H 3.224429 2.147261 6.087912 12.478769 3.140308 34 H 3.505409 5.421298 1.956802 8.141095 4.751238 35 H 5.062612 5.861691 3.314706 10.914276 6.003256 36 H 7.357439 8.965318 3.340137 7.703902 8.590152 37 H 7.590512 9.480887 4.070167 5.622106 8.823458 38 H 8.817381 10.879430 5.823111 3.484348 9.994437 39 H 7.134046 9.392541 4.865209 3.482147 8.270135 40 H 5.556886 7.737931 2.497142 5.631758 6.820605 41 H 3.964254 4.921297 4.914369 10.741841 4.550329 42 H 6.467081 5.751950 8.243870 14.911414 6.341662 43 H 6.036255 5.185189 7.412608 14.629619 6.055011 44 H 3.283011 3.899480 3.764658 10.639986 4.106109 45 H 2.616997 4.196247 2.697317 8.937461 3.813911 46 H 5.627651 7.072008 2.925124 9.528774 6.713306 47 H 6.655575 7.839228 3.440299 10.479283 7.719799 48 H 5.886729 6.793443 4.132617 11.225814 6.764893 11 12 13 14 15 11 C 0.000000 12 C 2.505123 0.000000 13 C 3.436052 1.547644 0.000000 14 C 4.692020 2.527928 1.559656 0.000000 15 C 5.862265 3.896748 2.550385 1.529147 0.000000 16 C 5.365603 2.893190 2.503793 1.499563 2.476715 17 C 7.061557 4.649709 4.773418 3.903870 4.679457 18 C 6.707354 4.266610 4.238078 3.656031 4.323742 19 C 10.741040 8.841834 8.881727 8.880932 9.189350 20 C 7.550057 5.246175 5.249293 4.912047 5.435837 21 C 8.519943 6.299024 6.499917 6.127776 6.725886 22 C 9.477973 7.373529 7.560731 7.318756 7.829732 23 C 9.573208 7.553791 7.585192 7.507624 7.866531 24 C 8.723609 6.704892 6.549430 6.559580 6.802980 25 C 7.677962 5.506476 5.296462 5.201682 5.501962 26 C 3.285295 2.528143 1.516629 2.515017 3.002502 27 C 4.020577 3.637005 2.525540 3.552982 3.564882 28 C 4.600631 4.772018 3.792975 4.693854 4.567982 29 C 4.611052 5.107151 4.333974 5.070847 5.077114 30 C 3.975980 4.384276 3.831675 4.405650 4.699195 31 C 3.259239 3.081673 2.546599 3.133482 3.706060 32 H 3.122853 4.454130 5.120959 6.636895 7.567487 33 H 1.077279 2.823325 3.695926 4.701663 5.888431 34 H 4.706691 2.638952 1.920203 2.478117 3.008875 35 H 4.628056 2.750617 2.156343 1.089747 2.154251 36 H 7.929436 5.591639 5.823945 4.937190 5.684420 37 H 8.679638 6.465026 6.798597 6.300264 7.011273 38 H 10.294499 8.239071 8.523651 8.250093 8.807416 39 H 9.039957 7.158533 6.884176 7.028485 7.136876 40 H 7.151291 5.014009 4.571441 4.570064 4.725954 41 H 4.530870 3.896329 2.722426 3.778319 3.651756 42 H 5.434759 6.154190 5.413283 6.114001 6.032996 43 H 4.430692 5.042217 4.675930 5.094603 5.450598 44 H 2.639086 1.086332 2.183557 2.662959 4.133784 45 H 3.273488 1.087352 2.156622 2.846093 4.213659 46 H 6.178882 4.175040 2.771347 2.157857 1.088404 47 H 6.748505 4.685629 3.498796 2.163790 1.088444 48 H 5.813577 4.236830 2.807503 2.165529 1.088444 16 17 18 19 20 16 C 0.000000 17 C 2.423880 0.000000 18 C 2.222877 1.367312 0.000000 19 C 7.716069 6.597319 5.684043 0.000000 20 C 3.586455 2.530499 1.465922 4.218195 0.000000 21 C 4.712135 3.016913 2.495827 3.708640 1.398637 22 C 5.963350 4.393391 3.763554 2.446823 2.416995 23 C 6.305673 5.194429 4.256844 1.427205 2.790991 24 C 5.522445 4.935834 3.753017 2.446559 2.417306 25 C 4.142043 3.758486 2.478673 3.709351 1.398049 26 C 3.834639 6.192884 5.721639 10.257024 6.733087 27 C 4.825944 7.186074 6.526604 10.529832 7.358497 28 C 6.069257 8.465138 7.871132 11.872038 8.734472 29 C 6.521721 8.912068 8.505917 12.895645 9.515007 30 C 5.829057 8.137647 7.910474 12.681631 9.046319 31 C 4.500640 6.785232 6.560908 11.426922 7.714798 32 H 7.061394 8.506952 7.736767 10.116882 8.044161 33 H 5.472445 7.190703 7.021904 11.451224 8.016526 34 H 2.467874 4.210870 3.199334 7.086560 3.798770 35 H 2.117978 4.261375 4.327256 9.774389 5.691415 36 H 3.478451 1.076140 2.206938 6.596418 2.933129 37 H 4.820585 2.722174 2.720264 4.571561 2.154974 38 H 6.849557 5.052502 4.634395 2.667353 3.396555 39 H 6.159957 5.872888 4.619190 2.667182 3.396966 40 H 3.758899 4.028061 2.676233 4.580907 2.144068 41 H 4.845163 7.099088 6.263582 9.795166 6.914321 42 H 7.578734 9.971634 9.577680 13.917374 10.583127 43 H 6.475136 8.688632 8.602686 13.555669 9.809401 44 H 3.045839 4.668834 4.603333 9.541782 5.748121 45 H 2.633599 3.936297 3.459569 7.861235 4.319304 46 H 2.745410 4.780042 4.139308 8.470902 5.012973 47 H 2.696425 4.519578 4.390821 9.375818 5.555627 48 H 3.426976 5.710354 5.373233 10.149007 6.473470 21 22 23 24 25 21 C 0.000000 22 C 1.381266 0.000000 23 C 2.404208 1.398498 0.000000 24 C 2.782605 2.421466 1.397478 0.000000 25 C 2.409077 2.782635 2.404298 1.382414 0.000000 26 C 8.006280 9.045920 8.998105 7.890663 6.680898 27 C 8.695435 9.608626 9.364740 8.140926 7.049341 28 C 10.072529 10.989974 10.727749 9.485145 8.414386 29 C 10.810983 11.825272 11.691004 10.507962 9.359870 30 C 10.271779 11.380230 11.406833 10.322081 9.091827 31 C 8.916132 10.044240 10.126731 9.092062 7.833807 32 H 8.948964 9.516664 9.254238 8.379681 7.738063 33 H 8.969345 10.023443 10.224052 9.403050 8.275103 34 H 5.137886 6.018318 5.841801 4.709067 3.524980 35 H 6.799630 8.062100 8.377920 7.513893 6.142367 36 H 2.913668 4.236892 5.264888 5.283861 4.288938 37 H 1.080667 2.126974 3.379090 3.863125 3.392903 38 H 2.140400 1.080128 2.151695 3.399462 3.862741 39 H 3.862822 3.399649 2.150738 1.080228 2.141668 40 H 3.386218 3.862363 3.384447 2.137078 1.079764 41 H 8.274009 9.075364 8.699007 7.418623 6.424467 42 H 11.885452 12.890927 12.730630 11.527927 10.399528 43 H 10.983832 12.142517 12.253907 11.219000 9.958828 44 H 6.698568 7.871511 8.212279 7.462617 6.216084 45 H 5.298529 6.348005 6.574428 5.817490 4.654394 46 H 6.365466 7.340503 7.210516 6.054973 4.834212 47 H 6.750973 7.895059 8.038471 7.072145 5.770292 48 H 7.781099 8.868690 8.851101 7.732852 6.462656 26 27 28 29 30 26 C 0.000000 27 C 1.390968 0.000000 28 C 2.398060 1.382330 0.000000 29 C 2.817376 2.425305 1.381990 0.000000 30 C 2.437723 2.783597 2.376457 1.388094 0.000000 31 C 1.390054 2.373388 2.710786 2.386073 1.380373 32 H 5.141423 5.145003 5.720394 6.264092 6.255792 33 H 3.384365 4.299548 4.728114 4.438125 3.545364 34 H 3.181597 3.590648 4.972165 5.854401 5.614655 35 H 2.708884 3.937053 4.875345 4.949020 4.038361 36 H 7.236880 8.255337 9.527800 9.940160 9.117758 37 H 8.309815 9.136898 10.496602 11.120032 10.457922 38 H 10.022689 10.632579 12.014884 12.817960 12.324537 39 H 8.112461 8.180305 9.475801 10.592632 10.546946 40 H 5.860220 6.107863 7.454033 8.454424 8.282780 41 H 2.141768 1.078117 2.141646 3.396431 3.861615 42 H 3.896721 3.396629 2.140709 1.079579 2.158274 43 H 3.400936 3.862875 3.370776 2.159175 1.079842 44 H 2.900435 4.199644 5.178260 5.239334 4.265184 45 H 3.443546 4.433239 5.668784 6.125091 5.451876 46 H 3.355591 3.604711 4.708444 5.477638 5.318355 47 H 3.995483 4.608973 5.519941 5.911013 5.447329 48 H 2.664104 3.038736 3.793158 4.211344 3.946110 31 32 33 34 35 31 C 0.000000 32 H 5.717044 0.000000 33 H 2.918863 4.152564 0.000000 34 H 4.416278 5.396004 5.245312 0.000000 35 H 2.803922 7.002819 4.389484 3.487368 0.000000 36 H 7.768454 9.356253 8.028870 5.247275 5.202045 37 H 9.083680 9.377978 9.026883 5.678939 6.822207 38 H 10.973846 10.324241 10.819384 7.045044 8.933269 39 H 9.389919 8.404132 9.786465 4.976210 8.042391 40 H 7.082226 7.225272 7.759971 2.711574 5.589799 41 H 3.358495 5.074887 5.000894 3.153283 4.412893 42 H 3.376748 6.948068 5.212352 6.903658 5.946291 43 H 2.129349 6.932554 3.772266 6.532369 4.530203 44 H 2.973168 5.152270 2.541568 3.535486 2.447890 45 H 4.130800 4.681332 3.707032 2.397186 3.253589 46 H 4.349136 7.442635 6.382165 2.552279 3.054261 47 H 4.501217 8.582852 6.683030 3.834697 2.510567 48 H 3.197462 7.601386 5.763298 3.654854 2.477401 36 37 38 39 40 36 H 0.000000 37 H 2.274848 0.000000 38 H 4.690620 2.451005 0.000000 39 H 6.297396 4.943319 4.290876 0.000000 40 H 4.760970 4.284828 4.942481 2.467091 0.000000 41 H 8.172474 8.826857 10.123255 7.354110 5.431289 42 H 10.995201 12.198170 13.888448 11.573673 9.474723 43 H 9.616387 11.085250 13.053080 11.497493 9.195617 44 H 5.531064 6.696672 8.672022 8.008506 5.807196 45 H 4.834543 5.476066 7.190638 6.349018 4.311495 46 H 5.796667 6.807009 8.362811 6.277557 3.955989 47 H 5.421531 6.943334 8.822614 7.482444 5.110258 48 H 6.714172 8.073146 9.858664 7.985500 5.617391 41 42 43 44 45 41 H 0.000000 42 H 4.276783 0.000000 43 H 4.940976 2.517351 0.000000 44 H 4.659691 6.248834 4.717096 0.000000 45 H 4.478359 7.182036 6.118718 1.767479 0.000000 46 H 3.364777 6.428807 6.182405 4.651250 4.333088 47 H 4.717782 6.814101 6.074351 4.765854 4.906101 48 H 3.317367 5.099911 4.700930 4.426902 4.778208 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768899 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386893 0.0703772 0.0657738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5539931764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5141425250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.008954 -0.000258 -0.001162 Rot= 1.000000 -0.000039 0.000081 -0.000231 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2213 204. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56012233 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031180 0.000014150 0.000123564 2 9 0.000014623 0.000011404 -0.000026205 3 9 -0.000091129 0.000045765 0.000064726 4 8 -0.000133139 -0.000045004 -0.000042766 5 7 -0.000185235 -0.000250076 -0.000012296 6 7 -0.000044254 0.000203314 -0.000105774 7 7 -0.000112504 -0.000127349 0.000039968 8 7 0.000075210 -0.000084084 -0.000078723 9 7 0.000033408 -0.000077888 0.000131857 10 6 0.000345355 -0.000038572 0.000085563 11 6 0.000004724 0.000128247 -0.000095845 12 6 -0.000011495 0.000188885 0.000040306 13 6 0.000313596 -0.000160565 0.000119432 14 6 -0.000271024 -0.000044912 0.000007618 15 6 0.000012069 0.000015754 -0.000031277 16 6 0.000104676 -0.000037237 0.000037506 17 6 0.000005106 0.000047806 0.000064269 18 6 -0.000106752 0.000063046 -0.000033787 19 6 -0.000077721 0.000136219 -0.000279900 20 6 -0.000089886 0.000068439 -0.000035070 21 6 -0.000060663 -0.000025912 0.000165964 22 6 -0.000195554 0.000095018 0.000076545 23 6 0.000076398 -0.000078008 0.000059318 24 6 0.000046534 -0.000009096 -0.000141688 25 6 0.000218933 -0.000054254 -0.000028882 26 6 -0.000010179 0.000133979 0.000055505 27 6 0.000002007 0.000032253 -0.000005443 28 6 0.000217891 -0.000132293 -0.000197396 29 6 -0.000121210 0.000095937 0.000098619 30 6 0.000000012 0.000051154 -0.000048143 31 6 0.000012097 -0.000119079 -0.000055162 32 1 0.000029607 -0.000003028 0.000004022 33 1 0.000029073 0.000011936 0.000083123 34 1 0.000007811 0.000107788 -0.000051870 35 1 0.000007274 -0.000123771 0.000025540 36 1 -0.000035679 0.000018121 0.000008200 37 1 0.000025343 -0.000061704 0.000041240 38 1 -0.000054070 0.000018083 0.000008019 39 1 0.000016961 -0.000006398 -0.000059033 40 1 0.000028006 -0.000030834 0.000024583 41 1 -0.000017880 -0.000008103 0.000008204 42 1 0.000009836 -0.000002864 -0.000025938 43 1 0.000008293 -0.000005513 -0.000002792 44 1 0.000010951 -0.000077524 0.000029820 45 1 -0.000047325 0.000041389 -0.000007259 46 1 -0.000001085 0.000001715 0.000009058 47 1 0.000045710 0.000070013 0.000000497 48 1 -0.000003536 0.000003654 -0.000047820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345355 RMS 0.000094059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223408 RMS 0.000060075 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= -1.86D-05 DEPred=-1.54D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 3.5676D-01 1.1846D-01 Trust test= 1.21D+00 RLast= 3.95D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00273 0.00311 0.00386 0.00756 0.01000 Eigenvalues --- 0.01053 0.01231 0.01337 0.01637 0.01733 Eigenvalues --- 0.01742 0.01816 0.01847 0.01975 0.02058 Eigenvalues --- 0.02116 0.02124 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02227 0.02243 0.02256 0.02262 Eigenvalues --- 0.02265 0.02281 0.02292 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02388 0.02493 0.02545 Eigenvalues --- 0.02579 0.02712 0.03680 0.04500 0.04976 Eigenvalues --- 0.05065 0.05442 0.05587 0.05637 0.05696 Eigenvalues --- 0.05942 0.07083 0.08064 0.09612 0.12804 Eigenvalues --- 0.15792 0.15849 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16053 0.16159 0.17233 Eigenvalues --- 0.18825 0.19183 0.21076 0.21996 0.22381 Eigenvalues --- 0.22505 0.22953 0.23373 0.23533 0.23729 Eigenvalues --- 0.23947 0.24472 0.24579 0.24871 0.24997 Eigenvalues --- 0.24997 0.25000 0.25031 0.25593 0.25798 Eigenvalues --- 0.26725 0.28662 0.29514 0.30223 0.30876 Eigenvalues --- 0.31142 0.33506 0.34857 0.34936 0.34979 Eigenvalues --- 0.35042 0.35098 0.35229 0.35325 0.35837 Eigenvalues --- 0.35948 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36219 0.36274 0.36353 0.36476 0.37552 Eigenvalues --- 0.38989 0.39605 0.41335 0.42178 0.42919 Eigenvalues --- 0.43526 0.44055 0.44630 0.46076 0.46740 Eigenvalues --- 0.47175 0.47313 0.47472 0.47810 0.47954 Eigenvalues --- 0.48411 0.48855 0.49097 0.50118 0.52787 Eigenvalues --- 0.53106 0.53775 0.54542 0.56533 0.60261 Eigenvalues --- 0.64322 0.67208 1.28644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.35059120D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22892 0.54276 0.41266 0.05043 -0.27253 RFO-DIIS coefs: 0.04552 -0.02335 0.01559 Iteration 1 RMS(Cart)= 0.00664884 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27083 0.00012 -0.00068 0.00083 0.00014 3.27097 R2 3.23531 -0.00007 0.00064 -0.00073 -0.00009 3.23522 R3 2.56202 -0.00002 0.00066 -0.00054 0.00012 2.56214 R4 2.54048 -0.00012 -0.00058 0.00019 -0.00040 2.54009 R5 2.65595 -0.00015 -0.00048 -0.00004 -0.00052 2.65543 R6 1.83851 -0.00010 -0.00020 -0.00000 -0.00021 1.83830 R7 2.54862 0.00010 -0.00069 0.00081 0.00012 2.54875 R8 2.53671 0.00006 0.00077 -0.00053 0.00024 2.53695 R9 2.72621 -0.00002 -0.00079 0.00046 -0.00033 2.72588 R10 2.49258 -0.00004 0.00005 -0.00006 -0.00001 2.49256 R11 2.56210 0.00006 -0.00038 0.00037 -0.00001 2.56209 R12 2.49225 0.00004 -0.00116 0.00104 -0.00012 2.49213 R13 2.45973 -0.00002 -0.00008 0.00007 -0.00001 2.45972 R14 2.60057 0.00006 -0.00037 0.00043 0.00006 2.60063 R15 2.19088 0.00014 -0.00035 0.00037 0.00002 2.19090 R16 2.03607 0.00002 -0.00026 0.00031 0.00005 2.03612 R17 2.03576 -0.00004 0.00005 -0.00013 -0.00008 2.03568 R18 2.92462 0.00011 -0.00036 0.00051 0.00014 2.92477 R19 2.05287 -0.00005 0.00039 -0.00038 0.00000 2.05287 R20 2.05480 -0.00003 0.00046 -0.00045 0.00001 2.05481 R21 2.94732 0.00021 -0.00173 0.00249 0.00076 2.94809 R22 2.86601 0.00016 -0.00071 0.00114 0.00044 2.86645 R23 2.88967 -0.00002 0.00005 -0.00011 -0.00007 2.88960 R24 2.83376 0.00009 -0.00103 0.00126 0.00023 2.83399 R25 2.05932 -0.00009 0.00051 -0.00072 -0.00021 2.05911 R26 2.05678 0.00000 -0.00004 0.00004 -0.00000 2.05678 R27 2.05686 -0.00008 0.00041 -0.00057 -0.00016 2.05670 R28 2.05686 0.00005 -0.00022 0.00033 0.00012 2.05698 R29 2.58384 0.00000 0.00018 -0.00014 0.00005 2.58389 R30 2.03361 0.00002 -0.00019 0.00022 0.00002 2.03363 R31 2.77019 -0.00002 0.00027 -0.00027 -0.00000 2.77019 R32 2.69703 -0.00014 0.00077 -0.00098 -0.00020 2.69682 R33 2.64304 0.00015 -0.00066 0.00089 0.00023 2.64327 R34 2.64193 0.00022 -0.00094 0.00127 0.00034 2.64227 R35 2.61021 -0.00013 0.00031 -0.00057 -0.00027 2.60995 R36 2.04216 -0.00003 0.00019 -0.00024 -0.00005 2.04211 R37 2.64278 0.00022 -0.00092 0.00127 0.00035 2.64313 R38 2.04115 0.00002 -0.00002 0.00009 0.00006 2.04121 R39 2.64085 0.00010 -0.00063 0.00073 0.00010 2.64095 R40 2.61238 -0.00013 0.00044 -0.00066 -0.00022 2.61216 R41 2.04134 0.00004 -0.00012 0.00023 0.00011 2.04144 R42 2.04046 -0.00002 0.00006 -0.00012 -0.00006 2.04040 R43 2.62855 0.00008 -0.00053 0.00060 0.00007 2.62862 R44 2.62682 0.00000 0.00018 -0.00013 0.00005 2.62688 R45 2.61223 0.00010 -0.00023 0.00046 0.00023 2.61246 R46 2.03734 -0.00000 0.00003 -0.00006 -0.00003 2.03732 R47 2.61158 0.00009 -0.00038 0.00048 0.00010 2.61168 R48 2.62312 -0.00006 0.00026 -0.00032 -0.00006 2.62306 R49 2.04011 0.00002 -0.00012 0.00017 0.00005 2.04016 R50 2.60853 0.00002 -0.00025 0.00021 -0.00004 2.60849 R51 2.04061 -0.00001 0.00008 -0.00008 -0.00000 2.04060 A1 1.56206 0.00004 -0.00054 0.00071 0.00018 1.56224 A2 1.85443 -0.00007 0.00177 -0.00201 -0.00024 1.85419 A3 1.91611 -0.00013 0.00104 -0.00153 -0.00049 1.91562 A4 2.12774 -0.00004 -0.00062 0.00079 0.00017 2.12791 A5 2.23661 0.00018 -0.00043 0.00084 0.00041 2.23702 A6 1.78424 0.00022 -0.00239 0.00319 0.00081 1.78505 A7 1.78490 0.00016 -0.00159 0.00227 0.00068 1.78558 A8 1.95811 -0.00007 0.00057 -0.00065 -0.00008 1.95803 A9 2.01208 -0.00022 0.00265 -0.00352 -0.00087 2.01121 A10 2.12093 0.00011 -0.00142 0.00181 0.00040 2.12133 A11 2.15014 0.00011 -0.00123 0.00170 0.00048 2.15062 A12 1.92741 -0.00003 0.00029 -0.00040 -0.00012 1.92729 A13 2.13880 0.00000 0.00086 -0.00068 0.00018 2.13898 A14 2.21692 0.00002 -0.00113 0.00106 -0.00007 2.21685 A15 1.97163 -0.00006 0.00145 -0.00159 -0.00014 1.97149 A16 1.87736 0.00009 -0.00097 0.00166 0.00069 1.87805 A17 1.88540 -0.00002 0.00009 -0.00005 0.00004 1.88544 A18 1.93337 0.00001 -0.00051 0.00025 -0.00026 1.93311 A19 1.89542 0.00002 -0.00093 0.00079 -0.00014 1.89528 A20 1.89901 -0.00004 0.00089 -0.00108 -0.00020 1.89881 A21 1.91262 0.00001 -0.00027 0.00048 0.00022 1.91284 A22 1.92879 -0.00003 -0.00145 0.00110 -0.00035 1.92844 A23 1.86746 -0.00001 -0.00014 0.00008 -0.00006 1.86740 A24 1.90043 0.00000 -0.00020 0.00036 0.00016 1.90060 A25 1.94047 -0.00001 0.00165 -0.00216 -0.00050 1.93997 A26 1.91415 0.00003 0.00039 0.00013 0.00053 1.91467 A27 1.94277 -0.00010 0.00040 -0.00105 -0.00065 1.94212 A28 1.91712 -0.00005 -0.00233 0.00219 -0.00014 1.91698 A29 1.87856 0.00009 0.00022 0.00046 0.00068 1.87924 A30 1.91490 0.00014 -0.00108 0.00150 0.00042 1.91532 A31 1.91192 -0.00003 0.00157 -0.00176 -0.00019 1.91173 A32 1.89773 -0.00005 0.00129 -0.00141 -0.00011 1.89762 A33 1.91825 -0.00001 -0.00053 0.00035 -0.00017 1.91808 A34 1.92642 -0.00004 0.00102 -0.00113 -0.00011 1.92631 A35 1.92883 0.00003 -0.00036 0.00053 0.00017 1.92900 A36 1.89841 0.00002 -0.00004 0.00013 0.00009 1.89850 A37 1.89719 -0.00000 -0.00050 0.00042 -0.00008 1.89711 A38 1.89411 0.00000 0.00040 -0.00029 0.00011 1.89421 A39 1.98591 -0.00001 0.00030 -0.00040 -0.00010 1.98581 A40 2.15184 -0.00003 0.00110 -0.00076 0.00034 2.15218 A41 2.14537 0.00004 -0.00137 0.00115 -0.00022 2.14515 A42 1.92935 -0.00006 0.00064 -0.00086 -0.00023 1.92912 A43 2.10616 -0.00000 -0.00033 0.00011 -0.00022 2.10594 A44 2.24753 0.00006 -0.00030 0.00075 0.00045 2.24798 A45 1.98929 0.00011 -0.00096 0.00119 0.00023 1.98952 A46 2.08587 -0.00008 0.00019 -0.00056 -0.00038 2.08549 A47 2.20799 -0.00002 0.00078 -0.00063 0.00015 2.20813 A48 2.11529 -0.00001 0.00062 -0.00051 0.00011 2.11540 A49 2.09184 -0.00004 0.00019 -0.00031 -0.00012 2.09172 A50 2.07606 0.00005 -0.00082 0.00082 0.00001 2.07606 A51 2.10817 -0.00004 0.00046 -0.00053 -0.00006 2.10810 A52 2.09762 0.00008 -0.00059 0.00108 0.00050 2.09811 A53 2.07730 -0.00004 0.00012 -0.00054 -0.00043 2.07687 A54 2.08987 -0.00004 0.00067 -0.00067 0.00001 2.08987 A55 2.10013 -0.00004 0.00064 -0.00081 -0.00017 2.09996 A56 2.09316 0.00007 -0.00132 0.00148 0.00017 2.09332 A57 2.09390 -0.00003 0.00066 -0.00065 0.00001 2.09391 A58 2.09477 -0.00007 0.00073 -0.00084 -0.00010 2.09467 A59 2.09451 0.00010 -0.00140 0.00149 0.00009 2.09460 A60 2.08984 -0.00007 0.00099 -0.00110 -0.00011 2.08974 A61 2.09296 0.00008 -0.00128 0.00148 0.00021 2.09317 A62 2.10038 -0.00001 0.00028 -0.00039 -0.00010 2.10028 A63 2.10792 0.00001 0.00008 -0.00002 0.00006 2.10798 A64 2.08183 0.00004 -0.00067 0.00088 0.00020 2.08204 A65 2.09341 -0.00005 0.00059 -0.00086 -0.00027 2.09315 A66 2.10367 0.00002 -0.00125 0.00116 -0.00009 2.10359 A67 2.13446 0.00006 0.00056 -0.00034 0.00022 2.13468 A68 2.04503 -0.00008 0.00069 -0.00083 -0.00013 2.04490 A69 2.08908 0.00005 -0.00027 0.00046 0.00019 2.08927 A70 2.09071 -0.00004 -0.00017 -0.00016 -0.00033 2.09037 A71 2.10339 -0.00001 0.00045 -0.00030 0.00015 2.10354 A72 2.06807 0.00004 0.00013 0.00010 0.00023 2.06830 A73 2.07445 0.00003 -0.00018 0.00024 0.00006 2.07452 A74 2.14067 -0.00007 0.00004 -0.00034 -0.00029 2.14037 A75 2.06234 0.00003 0.00007 0.00012 0.00019 2.06252 A76 2.10032 -0.00003 -0.00027 0.00002 -0.00025 2.10007 A77 2.12052 -0.00000 0.00019 -0.00013 0.00006 2.12058 A78 2.07791 -0.00000 0.00014 -0.00017 -0.00003 2.07787 A79 2.12167 -0.00001 0.00017 -0.00015 0.00002 2.12169 A80 2.08360 0.00001 -0.00031 0.00032 0.00001 2.08361 A81 2.07376 -0.00001 0.00066 -0.00057 0.00008 2.07384 A82 2.05793 -0.00006 0.00005 -0.00024 -0.00019 2.05773 A83 2.15133 0.00007 -0.00068 0.00076 0.00009 2.15142 A84 3.14330 -0.00015 -0.00498 -0.00386 -0.00884 3.13446 A85 3.14081 0.00004 0.00140 0.00195 0.00335 3.14416 D1 0.00076 -0.00000 -0.00108 0.00121 0.00014 0.00090 D2 3.13066 0.00003 0.00135 0.00073 0.00209 3.13275 D3 0.00539 0.00001 0.00042 -0.00056 -0.00014 0.00525 D4 -3.11937 -0.00000 -0.00023 -0.00047 -0.00070 -3.12007 D5 1.24992 -0.00003 0.00212 -0.00291 -0.00079 1.24913 D6 -0.84441 -0.00003 0.00345 -0.00436 -0.00091 -0.84532 D7 -2.92754 -0.00004 0.00387 -0.00518 -0.00131 -2.92885 D8 0.00685 -0.00002 0.00055 -0.00117 -0.00062 0.00623 D9 3.07521 0.00002 0.00039 0.00018 0.00057 3.07579 D10 -0.00854 0.00001 -0.00034 0.00094 0.00059 -0.00795 D11 -3.13931 0.00005 -0.00186 0.00333 0.00147 -3.13784 D12 -3.07108 -0.00001 -0.00017 -0.00051 -0.00068 -3.07176 D13 0.08134 0.00003 -0.00168 0.00188 0.00020 0.08154 D14 -1.35252 0.00004 0.00434 -0.00047 0.00387 -1.34866 D15 2.79158 0.00001 0.00472 -0.00093 0.00379 2.79537 D16 0.74440 0.00001 0.00415 -0.00052 0.00363 0.74803 D17 1.70141 0.00006 0.00421 0.00104 0.00525 1.70667 D18 -0.43767 0.00003 0.00460 0.00058 0.00518 -0.43249 D19 -2.48485 0.00003 0.00402 0.00100 0.00502 -2.47983 D20 -0.00320 0.00001 -0.00061 0.00109 0.00048 -0.00273 D21 3.13025 0.00000 0.00011 -0.00008 0.00003 3.13028 D22 -0.00167 -0.00001 0.00043 -0.00057 -0.00014 -0.00181 D23 -3.13497 0.00001 -0.00031 0.00062 0.00031 -3.13466 D24 0.00603 -0.00000 -0.00004 -0.00023 -0.00027 0.00575 D25 3.13619 -0.00004 0.00157 -0.00277 -0.00119 3.13499 D26 -0.00672 -0.00000 0.00142 -0.00152 -0.00010 -0.00681 D27 -3.13666 -0.00003 -0.00103 -0.00102 -0.00204 -3.13870 D28 0.01111 0.00001 -0.00111 0.00109 -0.00002 0.01110 D29 -3.13970 0.00001 -0.00022 0.00085 0.00063 -3.13907 D30 1.25131 -0.00006 -0.00288 -0.00346 -0.00633 1.24498 D31 -2.92030 -0.00009 -0.00494 -0.00159 -0.00653 -2.92683 D32 -0.80949 -0.00005 -0.00354 -0.00255 -0.00609 -0.81557 D33 -2.92438 0.00002 -0.00348 -0.00224 -0.00572 -2.93010 D34 -0.81280 -0.00001 -0.00554 -0.00037 -0.00592 -0.81872 D35 1.29801 0.00003 -0.00414 -0.00133 -0.00547 1.29253 D36 -0.83986 -0.00001 -0.00328 -0.00293 -0.00620 -0.84607 D37 1.27171 -0.00004 -0.00535 -0.00106 -0.00640 1.26531 D38 -2.90066 -0.00000 -0.00394 -0.00202 -0.00596 -2.90662 D39 -0.98361 -0.00003 0.00416 -0.00282 0.00134 -0.98227 D40 1.14080 0.00004 0.00147 -0.00013 0.00134 1.14214 D41 -3.07895 0.00001 0.00186 -0.00034 0.00152 -3.07743 D42 -3.08525 -0.00003 0.00551 -0.00433 0.00119 -3.08406 D43 -0.96084 0.00004 0.00282 -0.00164 0.00119 -0.95965 D44 1.10260 0.00002 0.00321 -0.00184 0.00137 1.10396 D45 1.07107 -0.00004 0.00336 -0.00198 0.00138 1.07244 D46 -3.08771 0.00003 0.00067 0.00071 0.00138 -3.08633 D47 -1.02427 0.00001 0.00106 0.00050 0.00156 -1.02272 D48 0.08827 -0.00003 -0.00458 0.00511 0.00052 0.08880 D49 -3.06030 -0.00004 -0.00327 0.00413 0.00086 -3.05944 D50 2.17618 -0.00002 -0.00405 0.00451 0.00046 2.17663 D51 -0.97240 -0.00004 -0.00274 0.00354 0.00080 -0.97160 D52 -2.00428 -0.00000 -0.00298 0.00366 0.00068 -2.00359 D53 1.13033 -0.00002 -0.00167 0.00269 0.00102 1.13136 D54 1.01767 -0.00001 -0.00420 0.00437 0.00017 1.01784 D55 3.11158 -0.00002 -0.00395 0.00405 0.00010 3.11168 D56 -1.07626 -0.00002 -0.00302 0.00329 0.00027 -1.07599 D57 -1.10802 0.00002 -0.00079 0.00128 0.00049 -1.10753 D58 0.98589 0.00002 -0.00053 0.00095 0.00042 0.98631 D59 3.08124 0.00001 0.00039 0.00020 0.00059 3.08183 D60 3.09317 0.00001 -0.00267 0.00316 0.00049 3.09366 D61 -1.09610 0.00001 -0.00242 0.00284 0.00042 -1.09568 D62 0.99925 0.00000 -0.00149 0.00208 0.00059 0.99984 D63 2.30451 0.00002 -0.00187 -0.00325 -0.00513 2.29938 D64 -0.84983 0.00005 0.00079 -0.00379 -0.00301 -0.85284 D65 -1.83771 -0.00006 -0.00362 -0.00213 -0.00576 -1.84346 D66 1.29114 -0.00003 -0.00096 -0.00267 -0.00363 1.28751 D67 0.25297 -0.00004 -0.00157 -0.00423 -0.00580 0.24717 D68 -2.90137 -0.00001 0.00109 -0.00477 -0.00368 -2.90505 D69 -0.01034 -0.00001 0.00028 -0.00016 0.00012 -0.01022 D70 3.14123 -0.00001 -0.00067 0.00010 -0.00058 3.14065 D71 3.11268 0.00000 0.00099 -0.00027 0.00073 3.11341 D72 -0.01893 0.00000 0.00004 -0.00001 0.00003 -0.01890 D73 2.92232 0.00007 0.00315 0.00675 0.00990 2.93222 D74 -0.21836 0.00007 0.00352 0.00662 0.01015 -0.20821 D75 -0.22975 0.00008 0.00415 0.00649 0.01064 -0.21911 D76 2.91275 0.00008 0.00452 0.00637 0.01088 2.92363 D77 3.13613 0.00001 0.00059 0.00026 0.00085 3.13698 D78 -0.02081 0.00002 0.00008 0.00144 0.00152 -0.01929 D79 -0.00637 0.00001 0.00023 0.00038 0.00061 -0.00575 D80 3.11988 0.00002 -0.00028 0.00156 0.00128 3.12116 D81 -3.13914 -0.00001 -0.00040 -0.00044 -0.00084 -3.13998 D82 -0.00464 -0.00001 -0.00013 -0.00045 -0.00058 -0.00522 D83 0.00335 -0.00001 -0.00004 -0.00056 -0.00060 0.00274 D84 3.13785 -0.00001 0.00023 -0.00057 -0.00034 3.13750 D85 0.00518 -0.00000 -0.00026 0.00011 -0.00015 0.00503 D86 3.13861 0.00000 -0.00045 0.00052 0.00007 3.13868 D87 -3.12124 -0.00001 0.00025 -0.00107 -0.00082 -3.12206 D88 0.01218 -0.00001 0.00006 -0.00066 -0.00060 0.01159 D89 3.13773 -0.00000 -0.00013 -0.00003 -0.00017 3.13757 D90 -0.00094 -0.00001 0.00011 -0.00044 -0.00033 -0.00127 D91 0.00428 -0.00001 0.00005 -0.00044 -0.00039 0.00389 D92 -3.13440 -0.00001 0.00029 -0.00084 -0.00055 -3.13495 D93 -3.14070 0.00000 0.00031 -0.00014 0.00018 -3.14053 D94 0.00374 0.00000 -0.00012 0.00009 -0.00003 0.00371 D95 -0.00203 0.00000 0.00007 0.00027 0.00034 -0.00169 D96 -3.14077 0.00000 -0.00037 0.00050 0.00013 -3.14064 D97 0.00079 0.00000 -0.00010 0.00024 0.00013 0.00093 D98 -3.13366 -0.00000 -0.00037 0.00024 -0.00013 -3.13379 D99 3.13953 0.00000 0.00033 0.00000 0.00034 3.13986 D100 0.00507 0.00000 0.00006 0.00001 0.00008 0.00515 D101 3.13339 -0.00000 0.00074 -0.00059 0.00015 3.13354 D102 -0.00951 -0.00000 -0.00083 0.00097 0.00015 -0.00936 D103 -0.00157 0.00001 -0.00050 0.00034 -0.00017 -0.00174 D104 3.13872 0.00002 -0.00207 0.00190 -0.00018 3.13854 D105 0.02838 0.00001 -0.00220 0.00283 0.00063 0.02900 D106 -3.13324 -0.00000 -0.00013 -0.00046 -0.00059 -3.13383 D107 -3.11998 -0.00001 -0.00094 0.00189 0.00095 -3.11903 D108 0.00159 -0.00002 0.00113 -0.00140 -0.00027 0.00133 D109 3.14130 -0.00000 0.00034 -0.00017 0.00016 3.14146 D110 -0.00158 0.00001 -0.00042 0.00094 0.00052 -0.00105 D111 0.00102 -0.00001 0.00192 -0.00175 0.00017 0.00119 D112 3.14133 0.00000 0.00116 -0.00063 0.00053 -3.14132 D113 -3.13820 -0.00001 -0.00001 -0.00006 -0.00007 -3.13826 D114 -0.00108 0.00001 -0.00085 0.00085 0.00001 -0.00107 D115 0.00468 -0.00001 0.00075 -0.00118 -0.00043 0.00426 D116 -3.14138 -0.00000 -0.00009 -0.00027 -0.00036 3.14145 D117 -0.00455 0.00001 -0.00014 0.00013 -0.00001 -0.00456 D118 3.13420 0.00001 -0.00043 0.00037 -0.00006 3.13414 D119 3.14157 -0.00001 0.00071 -0.00079 -0.00008 3.14149 D120 -0.00286 -0.00000 0.00042 -0.00055 -0.00013 -0.00300 D121 3.12326 -0.00000 0.00125 -0.00209 -0.00085 3.12242 D122 0.00152 0.00001 -0.00082 0.00117 0.00036 0.00188 D123 -0.01555 -0.00001 0.00153 -0.00232 -0.00080 -0.01634 D124 -3.13729 0.00001 -0.00053 0.00094 0.00041 -3.13688 Item Value Threshold Converged? Maximum Force 0.000223 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.031669 0.000006 NO RMS Displacement 0.006650 0.000004 NO Predicted change in Energy=-5.952104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903742 8.098905 6.705964 2 9 0 -1.698632 11.032255 3.029491 3 9 0 2.323571 9.166338 -0.071347 4 8 0 1.177807 8.322348 4.496810 5 7 0 1.074648 11.290092 4.984632 6 7 0 2.358365 11.074809 5.337931 7 7 0 2.158415 13.026807 4.218800 8 7 0 -0.480327 7.326832 6.510715 9 7 0 3.574233 4.011598 12.028212 10 6 0 2.964350 12.143527 4.857922 11 6 0 0.976341 12.450307 4.316397 12 6 0 0.040034 10.317904 5.239899 13 6 0 0.061705 9.136605 4.240150 14 6 0 -1.257942 8.319143 4.395303 15 6 0 -1.258446 7.088761 3.487372 16 6 0 -1.428708 7.894785 5.823523 17 6 0 -2.170505 7.371228 8.071176 18 6 0 -0.876514 7.027090 7.794106 19 6 0 2.823503 4.522997 11.307778 20 6 0 0.070614 6.384859 8.710302 21 6 0 -0.198018 6.288031 10.079605 22 6 0 0.698028 5.676302 10.934236 23 6 0 1.891867 5.151737 10.428377 24 6 0 2.173729 5.246232 9.062831 25 6 0 1.267761 5.857554 8.216513 26 6 0 0.192350 9.630587 2.811943 27 6 0 1.221838 9.171474 1.996913 28 6 0 1.319275 9.625746 0.694870 29 6 0 0.426189 10.530189 0.152262 30 6 0 -0.603049 10.998346 0.957383 31 6 0 -0.697963 10.542459 2.256820 32 1 0 4.024275 12.293314 4.980631 33 1 0 0.038988 12.825068 3.940413 34 1 0 0.989786 7.858070 5.330723 35 1 0 -2.086033 8.973029 4.123261 36 1 0 -2.726952 7.225851 8.980757 37 1 0 -1.108217 6.705317 10.486045 38 1 0 0.484180 5.608088 11.990818 39 1 0 3.095800 4.839838 8.673416 40 1 0 1.479017 5.925878 7.159855 41 1 0 1.937936 8.465458 2.385561 42 1 0 0.537640 10.860112 -0.869637 43 1 0 -1.327248 11.710999 0.591710 44 1 0 -0.914040 10.836076 5.203029 45 1 0 0.187058 9.925603 6.243307 46 1 0 -0.405132 6.455088 3.721752 47 1 0 -2.171409 6.513555 3.629365 48 1 0 -1.195787 7.385819 2.442062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.855233 0.000000 3 F 8.625320 5.410634 0.000000 4 O 4.646432 4.215510 4.784678 0.000000 5 N 5.382773 3.402961 5.624328 3.009338 0.000000 6 N 6.198168 4.667969 5.736179 3.110827 1.348738 7 N 7.489701 4.502166 5.773721 4.813607 2.185686 8 N 2.550913 5.228130 7.387094 2.792181 4.522644 9 N 9.327194 12.572578 13.211163 9.002636 10.432470 10 C 7.362657 5.130448 5.794130 4.233620 2.077349 11 C 6.300776 3.289754 5.643738 4.136808 1.342498 12 C 3.967256 2.901579 5.894911 2.414322 1.442476 13 C 3.993862 2.856216 4.868873 1.405195 2.493554 14 C 2.845403 3.069304 5.787567 2.437866 3.822934 15 C 3.753228 3.994317 5.460005 2.911363 5.033518 16 C 1.730922 4.209892 7.102530 2.955825 4.301005 17 C 1.712003 6.248550 9.472054 4.989180 5.951073 18 C 2.538206 6.278438 8.756841 4.095130 5.465653 19 C 8.170994 11.460811 12.300204 7.970739 9.425192 20 C 3.975187 7.549843 9.483132 4.767940 6.240994 21 C 4.688461 8.629231 10.848267 6.099094 7.252520 22 C 6.059706 9.844553 11.659571 6.976547 8.188667 23 C 6.748334 10.110177 11.249337 6.763590 8.245096 24 C 6.282775 9.212732 9.940970 5.594900 7.373461 25 C 4.970598 7.904570 8.986179 4.463127 6.324146 26 C 5.205308 2.363856 3.615382 2.349764 2.872801 27 C 6.351848 3.613567 2.343404 2.640537 3.665607 28 C 7.503224 4.066508 1.344155 4.021642 4.607814 29 C 7.742777 3.611839 2.347371 4.930983 4.934547 30 C 6.837114 2.344160 3.602727 4.781208 4.372473 31 C 5.534555 1.355825 4.055088 3.669463 3.337974 32 H 8.280535 6.176479 6.180037 4.909688 3.115569 33 H 6.216474 2.657684 5.890657 4.677710 2.125826 34 H 4.136284 4.753810 5.716022 0.972789 3.450472 35 H 2.846594 2.363646 6.089065 3.348967 4.012562 36 H 2.442982 7.138888 10.545798 6.046092 6.851221 37 H 4.410784 8.641249 11.370678 6.611478 7.486696 38 H 6.753656 10.700077 12.709851 8.000531 9.039938 39 H 7.105413 9.653316 9.787023 5.766335 7.700517 40 H 4.912905 7.296057 7.968948 3.595220 5.802577 41 H 6.499391 4.497524 2.583862 2.248477 3.934335 42 H 8.766818 4.498194 2.587602 5.970662 5.894551 43 H 7.274384 2.557616 4.499269 5.745264 5.024345 44 H 3.702679 2.319125 6.410085 3.345654 2.051514 45 H 3.619933 3.887045 6.709398 2.569487 2.057647 46 H 4.225010 4.806540 5.402248 2.567698 5.211706 47 H 3.537669 4.582795 6.398232 3.904029 5.932027 48 H 4.648275 3.727522 4.676895 3.276129 5.182942 6 7 8 9 10 6 N 0.000000 7 N 2.258922 0.000000 8 N 4.845712 6.686220 0.000000 9 N 9.804446 12.011056 7.607431 0.000000 10 C 1.319008 1.355800 6.148013 10.858788 0.000000 11 C 2.201254 1.318778 5.760808 11.723180 2.083158 12 C 2.440732 3.587245 3.291240 9.916716 3.468490 13 C 3.199438 4.419311 2.953733 9.962804 4.224757 14 C 4.643266 5.819342 2.462587 10.008305 5.715565 15 C 5.691614 6.889870 3.130934 10.284438 6.727635 16 C 4.968931 6.463763 1.301626 8.866044 6.187338 17 C 6.457384 8.097279 2.300807 7.742561 7.711457 18 C 5.734219 7.615130 1.376192 6.843245 7.039271 19 C 8.875904 11.091020 6.464410 1.159375 9.984635 20 C 6.213077 8.285407 2.455409 5.377383 7.508448 21 C 7.206374 9.236499 3.727705 4.817581 8.458923 22 C 7.951053 10.062790 4.866243 3.498653 9.158755 23 C 7.823877 10.032279 5.070150 2.586454 9.003628 24 C 6.919630 9.165272 4.229208 3.504172 8.116588 25 C 6.057674 8.256704 2.850322 4.822491 7.326118 26 C 3.627397 4.168808 4.409160 11.311490 4.264373 27 C 4.009586 4.547257 5.164733 11.523240 4.478261 28 C 4.973682 4.968848 6.507505 12.847107 5.135806 29 C 5.560673 5.076459 7.177269 13.908286 5.584655 30 C 5.288196 4.730452 6.658421 13.741455 5.408511 31 C 4.372389 4.263829 5.336970 12.505356 4.768825 32 H 2.094678 2.144722 6.877393 10.883831 1.077467 33 H 3.224278 2.147130 6.091530 12.473480 3.140711 34 H 3.495779 5.414601 1.958526 8.144389 4.742107 35 H 5.064146 5.870058 3.314844 10.915249 6.008174 36 H 7.344734 8.955117 3.340454 7.702164 8.577425 37 H 7.590306 9.482114 4.072319 5.617805 8.822454 38 H 8.812408 10.874039 5.823735 3.478304 9.987062 39 H 7.109440 9.367431 4.863240 3.488487 8.241307 40 H 5.532102 7.715865 2.494611 5.635184 6.794429 41 H 3.962570 4.920902 4.915420 10.746863 4.549097 42 H 6.472637 5.763130 8.245599 14.915682 6.351458 43 H 6.042772 5.199709 7.414365 14.632118 6.066751 44 H 3.283874 3.899741 3.770006 10.644305 4.107363 45 H 2.618198 4.195515 2.696390 8.939437 3.814686 46 H 5.620567 7.071514 2.922996 9.529075 6.708400 47 H 6.651548 7.843293 3.438510 10.479162 7.718935 48 H 5.884445 6.799132 4.131500 11.226430 6.766011 11 12 13 14 15 11 C 0.000000 12 C 2.505328 0.000000 13 C 3.438458 1.547719 0.000000 14 C 4.697315 2.528465 1.560060 0.000000 15 C 5.867515 3.896764 2.550126 1.529111 0.000000 16 C 5.367352 2.892979 2.504100 1.499684 2.477148 17 C 7.056774 4.646022 4.772429 3.904275 4.682189 18 C 6.703642 4.265383 4.238031 3.656057 4.324076 19 C 10.730036 8.840125 8.880556 8.879822 9.187176 20 C 7.544296 5.245329 5.249232 4.911795 5.435151 21 C 8.518647 6.302326 6.502389 6.128634 6.724821 22 C 9.474197 7.375833 7.562367 7.319022 7.828066 23 C 9.563661 7.552408 7.584380 7.506780 7.864736 24 C 8.709826 6.699949 6.546289 6.557817 6.801505 25 C 7.665522 5.501115 5.293223 5.200024 5.501124 26 C 3.290721 2.527959 1.516859 2.516001 3.003647 27 C 4.023806 3.637021 2.525715 3.553597 3.565245 28 C 4.605563 4.772089 3.793383 4.694940 4.569356 29 C 4.618392 5.106685 4.334254 5.072319 5.079802 30 C 3.985679 4.383663 3.832041 4.407528 4.702685 31 C 3.268797 3.081206 2.546983 3.135254 3.708967 32 H 3.123421 4.454620 5.120067 6.636149 7.564677 33 H 1.077237 2.823922 3.700691 4.710872 5.898627 34 H 4.702944 2.638382 1.919723 2.477879 3.007379 35 H 4.637553 2.752405 2.157127 1.089636 2.154001 36 H 7.922473 5.586683 5.822451 4.937577 5.687933 37 H 8.684173 6.472351 6.803755 6.302698 7.010779 38 H 10.293441 8.243455 8.526534 8.250859 8.805551 39 H 9.021916 7.150941 6.879084 7.025873 7.135276 40 H 7.134852 5.004677 4.565328 4.567430 4.725794 41 H 4.531205 3.896259 2.722165 3.778109 3.650499 42 H 5.442070 6.153701 5.413586 6.115573 6.035938 43 H 4.441441 5.041412 4.676303 5.096745 5.454785 44 H 2.639204 1.086333 2.183441 2.665641 4.135755 45 H 3.272627 1.087357 2.156587 2.843213 4.210977 46 H 6.180997 4.174242 2.770778 2.157698 1.088403 47 H 6.754655 4.685870 3.498607 2.163615 1.088359 48 H 5.820679 4.237012 2.807073 2.165665 1.088505 16 17 18 19 20 16 C 0.000000 17 C 2.424112 0.000000 18 C 2.222839 1.367337 0.000000 19 C 7.715395 6.597585 5.683881 0.000000 20 C 3.586270 2.530615 1.465922 4.218035 0.000000 21 C 4.712802 3.016257 2.496011 3.708550 1.398761 22 C 5.963562 4.392991 3.763540 2.446894 2.416938 23 C 6.305174 5.194747 4.256791 1.427097 2.790938 24 C 5.521368 4.936734 3.753012 2.446439 2.417404 25 C 4.140973 3.759521 2.478741 3.709082 1.398227 26 C 3.835421 6.192522 5.722116 10.256201 6.733514 27 C 4.826828 7.186484 6.527550 10.529287 7.359356 28 C 6.070479 8.465891 7.872335 11.871587 8.735540 29 C 6.522975 8.912411 8.506852 12.894922 9.515789 30 C 5.830361 8.137503 7.911159 12.680776 9.046868 31 C 4.501726 6.784676 6.561344 11.426045 7.715165 32 H 7.056384 8.494334 7.724409 10.092198 8.028183 33 H 5.477949 7.189536 7.021797 11.443599 8.014307 34 H 2.468464 4.211239 3.200291 7.085931 3.799576 35 H 2.117918 4.261331 4.327207 9.773618 5.691282 36 H 3.478655 1.076153 2.207207 6.597575 2.933732 37 H 4.822517 2.720935 2.720985 4.571234 2.155365 38 H 6.850085 5.051694 4.634377 2.667658 3.396498 39 H 6.158391 5.874061 4.619150 2.667283 3.397088 40 H 3.757292 4.029708 2.676466 4.580500 2.144329 41 H 4.845570 7.099496 6.264375 9.794549 6.915065 42 H 7.580110 9.972186 9.578744 13.916667 10.584008 43 H 6.476546 8.688332 8.603294 13.554712 9.809858 44 H 3.049769 4.670133 4.606893 9.544221 5.751855 45 H 2.628904 3.927345 3.455074 7.860525 4.316999 46 H 2.745520 4.782609 4.139258 8.467872 5.011676 47 H 2.696985 4.523857 4.391530 9.373873 5.555101 48 H 3.427473 5.712899 5.373546 10.146495 6.472752 21 22 23 24 25 21 C 0.000000 22 C 1.381124 0.000000 23 C 2.404251 1.398683 0.000000 24 C 2.782868 2.421737 1.397530 0.000000 25 C 2.409342 2.782708 2.404168 1.382297 0.000000 26 C 8.008994 9.047858 8.997695 7.888094 6.678448 27 C 8.698284 9.610742 9.364657 8.138846 7.047525 28 C 10.075504 10.992210 10.727804 9.483302 8.412910 29 C 10.813774 11.827303 11.690787 10.505825 9.358094 30 C 10.274534 11.382203 11.406453 10.319670 9.089700 31 C 8.918861 10.046185 10.126275 9.089468 7.831370 32 H 8.938161 9.502325 9.231860 8.351661 7.712867 33 H 8.970992 10.022612 10.217967 9.393350 8.266871 34 H 5.140796 6.020349 5.841580 4.706596 3.522374 35 H 6.800872 8.062803 8.377377 7.512253 6.140752 36 H 2.912470 4.236469 5.266026 5.286047 4.291157 37 H 1.080640 2.126562 3.378970 3.863370 3.393338 38 H 2.140199 1.080161 2.151990 3.399797 3.862850 39 H 3.863142 3.400043 2.150959 1.080286 2.141550 40 H 3.386523 3.862406 3.384224 2.136787 1.079733 41 H 8.276582 9.077258 8.698837 7.416532 6.422640 42 H 11.888273 12.892984 12.730459 11.525899 10.397922 43 H 10.986533 12.144430 12.253434 11.216503 9.956632 44 H 6.706594 7.878374 8.215174 7.461819 6.215064 45 H 5.300698 6.349997 6.573506 5.813182 4.648707 46 H 6.363420 7.337807 7.207895 6.053014 4.833063 47 H 6.749128 7.892769 8.036872 7.071696 5.770629 48 H 7.780279 8.867131 8.849065 7.730850 6.461343 26 27 28 29 30 26 C 0.000000 27 C 1.391008 0.000000 28 C 2.398329 1.382452 0.000000 29 C 2.817422 2.425264 1.382044 0.000000 30 C 2.437789 2.783576 2.376610 1.388064 0.000000 31 C 1.390083 2.373349 2.710959 2.386008 1.380354 32 H 5.145578 5.148020 5.727189 6.274391 6.267025 33 H 3.391411 4.304076 4.733746 4.445952 3.556346 34 H 3.181505 3.590706 4.972361 5.854428 5.614673 35 H 2.709791 3.937352 4.876067 4.950236 4.040288 36 H 7.235976 8.255450 9.528241 9.939984 9.116864 37 H 8.315078 9.142016 10.501845 11.125248 10.463302 38 H 10.025838 10.635789 12.018212 12.821149 12.327759 39 H 8.107908 8.176215 9.471967 10.588531 10.542574 40 H 5.855316 6.103770 7.450542 8.450710 8.278622 41 H 2.141588 1.078102 2.141833 3.396487 3.861582 42 H 3.896792 3.396577 2.140629 1.079605 2.158305 43 H 3.400989 3.862851 3.370906 2.159159 1.079841 44 H 2.897343 4.196671 5.174562 5.234504 4.260112 45 H 3.444027 4.435239 5.670713 6.125647 5.451242 46 H 3.356863 3.605669 4.710484 5.480767 5.321851 47 H 3.996427 4.609073 5.521039 5.913638 5.450925 48 H 2.665093 3.038359 3.794139 4.214386 3.950437 31 32 33 34 35 31 C 0.000000 32 H 5.725747 0.000000 33 H 2.930510 4.152990 0.000000 34 H 4.416257 5.385358 5.244811 0.000000 35 H 2.805967 7.006800 4.403107 3.487372 0.000000 36 H 7.767111 9.341266 8.025380 5.247531 5.201796 37 H 9.089121 9.374315 9.033977 5.683995 6.825223 38 H 10.977077 10.313450 10.820907 7.048044 8.934612 39 H 9.385374 8.369769 9.772887 4.971782 8.039812 40 H 7.077557 7.195248 7.748374 2.705261 5.587093 41 H 3.358344 5.073429 5.002976 3.153076 4.412432 42 H 3.376736 6.959621 5.219798 6.903706 5.947585 43 H 2.129337 6.945540 3.784385 6.532377 4.532559 44 H 2.968678 5.153635 2.541368 3.536860 2.451615 45 H 4.129874 4.682376 3.705691 2.398306 3.250990 46 H 4.351825 7.435678 6.389186 2.550087 3.053959 47 H 4.504108 8.580095 6.694610 3.833470 2.510026 48 H 3.201018 7.601111 5.775392 3.652959 2.477539 36 37 38 39 40 36 H 0.000000 37 H 2.270936 0.000000 38 H 4.689243 2.450302 0.000000 39 H 6.300155 4.943622 4.291378 0.000000 40 H 4.764009 4.285422 4.942559 2.466645 0.000000 41 H 8.172785 8.831477 10.126151 7.350027 5.427150 42 H 10.995257 12.203388 13.891649 11.569691 9.471304 43 H 9.615188 11.090659 13.056281 11.493050 9.191479 44 H 5.530968 6.709034 8.681069 8.004828 5.802235 45 H 4.824287 5.481679 7.194658 6.342808 4.301978 46 H 5.800178 6.805337 8.359770 6.275710 3.956088 47 H 5.427097 6.941269 8.819633 7.482464 5.112273 48 H 6.717484 8.073191 9.857046 7.983076 5.616367 41 42 43 44 45 41 H 0.000000 42 H 4.276858 0.000000 43 H 4.940938 2.517409 0.000000 44 H 4.657438 6.243815 4.711741 0.000000 45 H 4.481049 7.182631 6.117297 1.767359 0.000000 46 H 3.364069 6.432255 6.186441 4.652551 4.330520 47 H 4.716322 6.817076 6.078929 4.768814 4.902767 48 H 3.314971 5.103217 4.706194 4.427933 4.776214 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768898 1.767024 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386449 0.0704166 0.0657884 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5086543369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4688102403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-100285.chk" B after Tr= -0.007494 -0.000503 0.001978 Rot= 1.000000 0.000050 -0.000109 0.000154 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 3.33D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2240 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2729 372. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56012444 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000058634 0.000044691 0.000052569 2 9 0.000022823 -0.000082965 -0.000102173 3 9 0.000019093 -0.000008548 -0.000003214 4 8 -0.000100054 -0.000098036 0.000006866 5 7 0.000095065 0.000045432 -0.000088675 6 7 0.000026945 -0.000049973 0.000024808 7 7 -0.000060555 0.000119900 -0.000079801 8 7 0.000030424 -0.000008440 -0.000052427 9 7 0.000303878 -0.000028620 -0.000123479 10 6 -0.000115756 -0.000103916 0.000085369 11 6 0.000085534 -0.000015426 -0.000053000 12 6 -0.000038418 -0.000041068 0.000108799 13 6 0.000135332 0.000040977 0.000029886 14 6 -0.000180271 -0.000030646 -0.000015565 15 6 0.000052198 0.000017009 -0.000027306 16 6 0.000127464 -0.000022917 0.000000524 17 6 0.000019148 0.000046230 -0.000023567 18 6 -0.000026258 -0.000005720 0.000007590 19 6 -0.000604317 0.000024780 0.000312887 20 6 -0.000020827 0.000030082 -0.000045620 21 6 -0.000030775 -0.000030348 0.000029354 22 6 -0.000014740 0.000006686 0.000142113 23 6 0.000294698 -0.000022708 -0.000257491 24 6 0.000014492 0.000003358 -0.000028311 25 6 0.000059479 0.000012124 -0.000030452 26 6 -0.000040556 0.000095111 0.000082238 27 6 -0.000009085 0.000018270 -0.000059042 28 6 0.000051187 -0.000046836 0.000009084 29 6 -0.000077849 0.000045583 0.000037147 30 6 0.000011353 0.000030007 -0.000058801 31 6 -0.000009792 -0.000001485 0.000082194 32 1 -0.000007620 -0.000013551 -0.000008864 33 1 -0.000004858 0.000009593 0.000025015 34 1 0.000035577 0.000040808 -0.000003720 35 1 -0.000009798 0.000011180 -0.000004242 36 1 -0.000018716 0.000014451 -0.000015148 37 1 0.000020373 -0.000041684 0.000020868 38 1 -0.000015664 0.000007318 -0.000010604 39 1 -0.000013350 0.000003704 -0.000023729 40 1 -0.000004611 -0.000016101 0.000021183 41 1 0.000003547 -0.000025794 -0.000015161 42 1 -0.000003757 0.000001279 -0.000013457 43 1 0.000010040 -0.000003931 0.000000159 44 1 0.000086622 -0.000050594 0.000059616 45 1 -0.000010597 0.000048156 0.000014652 46 1 -0.000019537 -0.000012255 -0.000002381 47 1 0.000001279 0.000033651 -0.000004288 48 1 -0.000010154 0.000011181 -0.000002402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604317 RMS 0.000086078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623084 RMS 0.000053952 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= -2.11D-06 DEPred=-5.95D-06 R= 3.54D-01 Trust test= 3.54D-01 RLast= 3.42D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00336 0.00382 0.00747 0.00909 Eigenvalues --- 0.01075 0.01223 0.01352 0.01656 0.01732 Eigenvalues --- 0.01737 0.01843 0.01900 0.01914 0.02112 Eigenvalues --- 0.02123 0.02179 0.02184 0.02193 0.02225 Eigenvalues --- 0.02227 0.02231 0.02255 0.02256 0.02262 Eigenvalues --- 0.02269 0.02281 0.02296 0.02300 0.02316 Eigenvalues --- 0.02318 0.02334 0.02404 0.02498 0.02547 Eigenvalues --- 0.02596 0.03351 0.04497 0.04680 0.04973 Eigenvalues --- 0.05365 0.05461 0.05641 0.05697 0.05920 Eigenvalues --- 0.06418 0.07078 0.08063 0.09676 0.12785 Eigenvalues --- 0.15800 0.15839 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16034 0.16082 0.16161 0.17147 Eigenvalues --- 0.18767 0.19146 0.21094 0.22010 0.22398 Eigenvalues --- 0.22528 0.22985 0.23281 0.23536 0.23775 Eigenvalues --- 0.24086 0.24368 0.24619 0.24810 0.24998 Eigenvalues --- 0.25000 0.25010 0.25164 0.25721 0.26181 Eigenvalues --- 0.26592 0.28884 0.29511 0.30170 0.30911 Eigenvalues --- 0.31140 0.33590 0.34895 0.34941 0.34976 Eigenvalues --- 0.35050 0.35083 0.35134 0.35579 0.35845 Eigenvalues --- 0.35950 0.35957 0.35996 0.36016 0.36038 Eigenvalues --- 0.36220 0.36298 0.36361 0.36478 0.38257 Eigenvalues --- 0.38961 0.39642 0.41341 0.42187 0.42922 Eigenvalues --- 0.43488 0.44094 0.44555 0.46102 0.46828 Eigenvalues --- 0.47275 0.47368 0.47467 0.47819 0.47964 Eigenvalues --- 0.48464 0.48889 0.49107 0.50098 0.53072 Eigenvalues --- 0.53127 0.53768 0.54521 0.56583 0.60259 Eigenvalues --- 0.64340 0.67588 1.28833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.65968629D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10530 1.31940 -0.68390 -0.23848 -0.54784 RFO-DIIS coefs: 0.00655 0.03051 0.07726 -0.06880 Iteration 1 RMS(Cart)= 0.00471104 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27097 0.00005 0.00018 -0.00011 0.00008 3.27105 R2 3.23522 -0.00005 -0.00022 0.00010 -0.00012 3.23510 R3 2.56214 -0.00011 0.00006 -0.00011 -0.00005 2.56209 R4 2.54009 0.00002 -0.00023 0.00004 -0.00020 2.53989 R5 2.65543 -0.00002 -0.00031 -0.00003 -0.00034 2.65509 R6 1.83830 -0.00003 -0.00015 0.00005 -0.00010 1.83821 R7 2.54875 -0.00007 0.00082 -0.00087 -0.00005 2.54869 R8 2.53695 0.00002 -0.00029 0.00047 0.00018 2.53713 R9 2.72588 0.00001 -0.00010 -0.00009 -0.00019 2.72569 R10 2.49256 -0.00005 0.00011 -0.00015 -0.00004 2.49252 R11 2.56209 0.00009 -0.00010 0.00017 0.00006 2.56216 R12 2.49213 -0.00008 0.00076 -0.00093 -0.00017 2.49196 R13 2.45972 0.00001 -0.00008 0.00011 0.00003 2.45975 R14 2.60063 0.00004 0.00005 0.00003 0.00008 2.60071 R15 2.19090 0.00013 0.00003 0.00004 0.00007 2.19097 R16 2.03612 -0.00002 0.00030 -0.00030 -0.00001 2.03611 R17 2.03568 0.00000 -0.00002 -0.00004 -0.00006 2.03562 R18 2.92477 0.00003 -0.00033 0.00045 0.00012 2.92488 R19 2.05287 -0.00010 -0.00009 -0.00004 -0.00013 2.05274 R20 2.05481 -0.00001 0.00005 -0.00004 0.00001 2.05482 R21 2.94809 0.00002 0.00029 0.00023 0.00052 2.94861 R22 2.86645 0.00004 0.00093 -0.00063 0.00029 2.86674 R23 2.88960 -0.00001 -0.00009 0.00003 -0.00006 2.88954 R24 2.83399 -0.00003 0.00017 -0.00008 0.00009 2.83409 R25 2.05911 0.00001 -0.00009 -0.00006 -0.00015 2.05896 R26 2.05678 -0.00000 0.00003 -0.00003 0.00000 2.05678 R27 2.05670 -0.00002 -0.00022 0.00009 -0.00013 2.05657 R28 2.05698 0.00000 0.00013 -0.00006 0.00007 2.05705 R29 2.58389 0.00002 0.00005 0.00000 0.00006 2.58395 R30 2.03363 -0.00001 0.00010 -0.00010 -0.00000 2.03363 R31 2.77019 0.00003 -0.00019 0.00026 0.00007 2.77026 R32 2.69682 -0.00008 -0.00026 0.00004 -0.00022 2.69660 R33 2.64327 0.00008 0.00030 -0.00006 0.00024 2.64351 R34 2.64227 0.00006 0.00044 -0.00016 0.00028 2.64254 R35 2.60995 -0.00001 -0.00036 0.00019 -0.00017 2.60978 R36 2.04211 -0.00003 -0.00004 -0.00004 -0.00008 2.04203 R37 2.64313 0.00004 0.00048 -0.00023 0.00025 2.64338 R38 2.04121 -0.00001 0.00009 -0.00006 0.00003 2.04123 R39 2.64095 0.00005 0.00022 -0.00012 0.00010 2.64105 R40 2.61216 0.00000 -0.00034 0.00022 -0.00012 2.61204 R41 2.04144 -0.00000 0.00015 -0.00009 0.00006 2.04150 R42 2.04040 -0.00002 -0.00003 -0.00004 -0.00007 2.04033 R43 2.62862 0.00007 0.00021 -0.00010 0.00010 2.62873 R44 2.62688 -0.00001 0.00005 0.00001 0.00007 2.62694 R45 2.61246 -0.00001 0.00031 -0.00019 0.00012 2.61257 R46 2.03732 0.00001 -0.00013 0.00014 0.00001 2.03733 R47 2.61168 0.00005 0.00008 0.00002 0.00009 2.61178 R48 2.62306 -0.00005 -0.00006 -0.00000 -0.00007 2.62299 R49 2.04016 0.00001 0.00005 -0.00001 0.00005 2.04020 R50 2.60849 0.00004 -0.00001 0.00004 0.00003 2.60852 R51 2.04060 -0.00001 0.00000 -0.00002 -0.00002 2.04059 A1 1.56224 -0.00003 0.00025 -0.00020 0.00005 1.56229 A2 1.85419 0.00002 -0.00060 0.00047 -0.00012 1.85407 A3 1.91562 0.00006 -0.00168 0.00159 -0.00009 1.91553 A4 2.12791 -0.00002 0.00148 -0.00145 0.00003 2.12794 A5 2.23702 -0.00004 0.00025 -0.00012 0.00013 2.23716 A6 1.78505 -0.00009 0.00315 -0.00305 0.00011 1.78516 A7 1.78558 -0.00010 0.00244 -0.00236 0.00008 1.78566 A8 1.95803 -0.00005 -0.00038 0.00029 -0.00009 1.95794 A9 2.01121 0.00010 -0.00350 0.00340 -0.00010 2.01111 A10 2.12133 -0.00005 0.00180 -0.00180 0.00001 2.12133 A11 2.15062 -0.00005 0.00169 -0.00160 0.00009 2.15071 A12 1.92729 0.00002 -0.00041 0.00041 -0.00000 1.92729 A13 2.13898 -0.00002 -0.00031 0.00050 0.00019 2.13917 A14 2.21685 -0.00000 0.00073 -0.00093 -0.00020 2.21664 A15 1.97149 -0.00011 -0.00064 0.00030 -0.00034 1.97115 A16 1.87805 0.00001 0.00075 -0.00061 0.00014 1.87819 A17 1.88544 0.00004 0.00068 -0.00035 0.00033 1.88577 A18 1.93311 0.00003 -0.00055 0.00040 -0.00015 1.93296 A19 1.89528 0.00007 0.00009 0.00020 0.00029 1.89557 A20 1.89881 -0.00004 -0.00030 0.00004 -0.00026 1.89855 A21 1.91284 -0.00001 -0.00029 0.00052 0.00023 1.91307 A22 1.92844 0.00001 -0.00039 0.00004 -0.00036 1.92808 A23 1.86740 0.00001 0.00147 -0.00166 -0.00019 1.86721 A24 1.90060 0.00001 -0.00075 0.00095 0.00020 1.90080 A25 1.93997 0.00003 -0.00065 0.00039 -0.00025 1.93971 A26 1.91467 -0.00005 0.00064 -0.00028 0.00036 1.91504 A27 1.94212 -0.00003 -0.00043 -0.00012 -0.00055 1.94158 A28 1.91698 -0.00005 -0.00075 0.00038 -0.00038 1.91660 A29 1.87924 0.00002 0.00063 -0.00005 0.00058 1.87982 A30 1.91532 0.00008 0.00036 0.00012 0.00048 1.91580 A31 1.91173 -0.00002 -0.00003 -0.00010 -0.00012 1.91161 A32 1.89762 -0.00000 0.00024 -0.00025 -0.00001 1.89761 A33 1.91808 0.00003 -0.00026 0.00029 0.00003 1.91811 A34 1.92631 -0.00003 -0.00030 0.00013 -0.00017 1.92613 A35 1.92900 -0.00001 0.00041 -0.00035 0.00006 1.92906 A36 1.89850 -0.00000 0.00007 -0.00001 0.00006 1.89855 A37 1.89711 0.00000 -0.00000 0.00001 0.00001 1.89712 A38 1.89421 0.00000 0.00009 -0.00007 0.00002 1.89423 A39 1.98581 0.00004 0.00000 -0.00000 0.00000 1.98581 A40 2.15218 -0.00010 0.00066 -0.00051 0.00015 2.15233 A41 2.14515 0.00005 -0.00064 0.00051 -0.00013 2.14502 A42 1.92912 0.00003 -0.00046 0.00042 -0.00004 1.92908 A43 2.10594 -0.00004 -0.00009 -0.00024 -0.00033 2.10561 A44 2.24798 0.00001 0.00056 -0.00018 0.00038 2.24836 A45 1.98952 0.00000 0.00059 -0.00051 0.00008 1.98960 A46 2.08549 0.00002 -0.00055 0.00035 -0.00020 2.08530 A47 2.20813 -0.00002 -0.00004 0.00016 0.00012 2.20826 A48 2.11540 -0.00000 -0.00005 0.00013 0.00009 2.11549 A49 2.09172 0.00002 -0.00020 0.00018 -0.00002 2.09170 A50 2.07606 -0.00002 0.00025 -0.00031 -0.00006 2.07600 A51 2.10810 0.00002 -0.00017 0.00020 0.00003 2.10813 A52 2.09811 0.00003 0.00058 -0.00016 0.00042 2.09854 A53 2.07687 -0.00005 -0.00040 -0.00004 -0.00044 2.07643 A54 2.08987 -0.00003 -0.00012 0.00006 -0.00006 2.08982 A55 2.09996 -0.00000 -0.00026 0.00012 -0.00014 2.09982 A56 2.09332 0.00004 0.00038 -0.00018 0.00020 2.09352 A57 2.09391 -0.00016 -0.00022 0.00001 -0.00022 2.09369 A58 2.09467 0.00012 -0.00009 0.00019 0.00010 2.09477 A59 2.09460 0.00004 0.00032 -0.00020 0.00012 2.09472 A60 2.08974 -0.00001 -0.00023 0.00012 -0.00010 2.08963 A61 2.09317 0.00003 0.00040 -0.00017 0.00023 2.09339 A62 2.10028 -0.00002 -0.00017 0.00005 -0.00012 2.10016 A63 2.10798 0.00000 -0.00005 0.00012 0.00008 2.10806 A64 2.08204 0.00001 0.00037 -0.00021 0.00016 2.08220 A65 2.09315 -0.00001 -0.00032 0.00009 -0.00024 2.09291 A66 2.10359 -0.00002 0.00055 -0.00080 -0.00025 2.10334 A67 2.13468 0.00007 -0.00024 0.00065 0.00041 2.13509 A68 2.04490 -0.00005 -0.00032 0.00015 -0.00016 2.04474 A69 2.08927 0.00004 0.00020 0.00001 0.00020 2.08947 A70 2.09037 -0.00000 -0.00027 0.00006 -0.00021 2.09017 A71 2.10354 -0.00003 0.00007 -0.00007 0.00000 2.10354 A72 2.06830 -0.00000 0.00019 -0.00006 0.00013 2.06843 A73 2.07452 0.00002 0.00000 0.00009 0.00010 2.07461 A74 2.14037 -0.00002 -0.00019 -0.00003 -0.00023 2.14014 A75 2.06252 0.00001 0.00010 0.00003 0.00012 2.06264 A76 2.10007 -0.00000 -0.00012 -0.00001 -0.00014 2.09993 A77 2.12058 -0.00000 0.00003 -0.00001 0.00002 2.12060 A78 2.07787 0.00000 -0.00004 0.00004 0.00000 2.07788 A79 2.12169 -0.00001 -0.00003 0.00001 -0.00002 2.12167 A80 2.08361 0.00000 0.00007 -0.00005 0.00002 2.08364 A81 2.07384 0.00002 -0.00016 0.00032 0.00016 2.07400 A82 2.05773 -0.00004 -0.00009 -0.00013 -0.00023 2.05751 A83 2.15142 0.00003 0.00026 -0.00020 0.00007 2.15149 A84 3.13446 0.00062 0.00284 0.00423 0.00707 3.14153 A85 3.14416 -0.00018 -0.00207 0.00142 -0.00065 3.14351 D1 0.00090 -0.00002 0.00008 0.00011 0.00018 0.00108 D2 3.13275 -0.00001 0.00237 -0.00056 0.00181 3.13456 D3 0.00525 0.00001 -0.00016 -0.00012 -0.00027 0.00497 D4 -3.12007 0.00000 -0.00048 -0.00025 -0.00072 -3.12080 D5 1.24913 -0.00003 0.00021 -0.00046 -0.00025 1.24888 D6 -0.84532 -0.00005 0.00157 -0.00200 -0.00042 -0.84574 D7 -2.92885 0.00000 0.00015 -0.00069 -0.00054 -2.92939 D8 0.00623 0.00001 -0.00042 0.00028 -0.00014 0.00608 D9 3.07579 0.00002 0.00028 0.00064 0.00093 3.07671 D10 -0.00795 -0.00001 0.00048 -0.00025 0.00023 -0.00772 D11 -3.13784 0.00001 0.00024 0.00128 0.00153 -3.13631 D12 -3.07176 -0.00002 -0.00033 -0.00058 -0.00092 -3.07268 D13 0.08154 0.00001 -0.00057 0.00095 0.00038 0.08192 D14 -1.34866 -0.00004 0.00254 -0.00008 0.00246 -1.34620 D15 2.79537 -0.00002 0.00312 -0.00034 0.00278 2.79815 D16 0.74803 0.00001 0.00271 0.00013 0.00284 0.75087 D17 1.70667 -0.00003 0.00331 0.00042 0.00373 1.71040 D18 -0.43249 -0.00001 0.00389 0.00015 0.00405 -0.42844 D19 -2.47983 0.00002 0.00349 0.00062 0.00411 -2.47572 D20 -0.00273 -0.00001 0.00026 -0.00024 0.00001 -0.00271 D21 3.13028 0.00000 -0.00038 0.00049 0.00011 3.13040 D22 -0.00181 0.00001 0.00001 0.00011 0.00012 -0.00169 D23 -3.13466 -0.00001 0.00065 -0.00063 0.00002 -3.13464 D24 0.00575 0.00000 -0.00028 0.00008 -0.00020 0.00555 D25 3.13499 -0.00002 -0.00004 -0.00153 -0.00157 3.13342 D26 -0.00681 0.00002 0.00003 -0.00007 -0.00004 -0.00685 D27 -3.13870 0.00001 -0.00227 0.00060 -0.00166 -3.14037 D28 0.01110 -0.00001 -0.00015 -0.00003 -0.00018 0.01092 D29 -3.13907 -0.00000 0.00012 0.00048 0.00060 -3.13847 D30 1.24498 0.00005 0.00216 -0.00064 0.00152 1.24650 D31 -2.92683 0.00007 0.00103 0.00032 0.00135 -2.92548 D32 -0.81557 0.00003 0.00092 0.00084 0.00177 -0.81381 D33 -2.93010 0.00001 0.00229 -0.00093 0.00135 -2.92874 D34 -0.81872 0.00003 0.00116 0.00002 0.00118 -0.81754 D35 1.29253 -0.00001 0.00106 0.00055 0.00160 1.29414 D36 -0.84607 0.00002 0.00165 -0.00052 0.00112 -0.84494 D37 1.26531 0.00004 0.00052 0.00043 0.00095 1.26626 D38 -2.90662 0.00000 0.00042 0.00096 0.00137 -2.90525 D39 -0.98227 -0.00002 0.00075 0.00061 0.00136 -0.98091 D40 1.14214 0.00002 0.00041 0.00094 0.00136 1.14349 D41 -3.07743 0.00001 0.00064 0.00083 0.00147 -3.07596 D42 -3.08406 -0.00003 0.00183 -0.00065 0.00118 -3.08288 D43 -0.95965 0.00002 0.00149 -0.00032 0.00117 -0.95849 D44 1.10396 -0.00000 0.00172 -0.00044 0.00128 1.10525 D45 1.07244 -0.00004 0.00270 -0.00157 0.00113 1.07358 D46 -3.08633 0.00001 0.00236 -0.00123 0.00113 -3.08521 D47 -1.02272 -0.00001 0.00259 -0.00135 0.00124 -1.02148 D48 0.08880 -0.00004 -0.00155 -0.00024 -0.00180 0.08700 D49 -3.05944 -0.00007 -0.00200 -0.00000 -0.00200 -3.06145 D50 2.17663 -0.00003 -0.00137 -0.00042 -0.00179 2.17485 D51 -0.97160 -0.00005 -0.00182 -0.00017 -0.00199 -0.97360 D52 -2.00359 -0.00003 -0.00230 0.00084 -0.00146 -2.00505 D53 1.13136 -0.00005 -0.00275 0.00109 -0.00166 1.12969 D54 1.01784 0.00000 -0.00066 0.00127 0.00061 1.01845 D55 3.11168 0.00000 -0.00093 0.00152 0.00059 3.11227 D56 -1.07599 -0.00001 -0.00075 0.00129 0.00054 -1.07544 D57 -1.10753 0.00003 0.00033 0.00079 0.00112 -1.10642 D58 0.98631 0.00003 0.00006 0.00104 0.00110 0.98740 D59 3.08183 0.00001 0.00024 0.00081 0.00105 3.08288 D60 3.09366 -0.00000 -0.00017 0.00108 0.00091 3.09457 D61 -1.09568 0.00000 -0.00044 0.00133 0.00089 -1.09479 D62 0.99984 -0.00002 -0.00025 0.00110 0.00084 1.00068 D63 2.29938 -0.00000 -0.00454 0.00115 -0.00340 2.29598 D64 -0.85284 0.00001 -0.00204 0.00042 -0.00162 -0.85446 D65 -1.84346 -0.00002 -0.00534 0.00133 -0.00401 -1.84747 D66 1.28751 -0.00001 -0.00283 0.00060 -0.00223 1.28527 D67 0.24717 0.00000 -0.00501 0.00113 -0.00388 0.24329 D68 -2.90505 0.00001 -0.00250 0.00040 -0.00210 -2.90715 D69 -0.01022 -0.00001 0.00021 0.00011 0.00031 -0.00991 D70 3.14065 -0.00001 -0.00008 -0.00045 -0.00053 3.14013 D71 3.11341 0.00000 0.00055 0.00025 0.00080 3.11421 D72 -0.01890 -0.00000 0.00027 -0.00031 -0.00004 -0.01894 D73 2.93222 0.00005 0.00828 0.00104 0.00932 2.94154 D74 -0.20821 0.00005 0.00825 0.00133 0.00959 -0.19863 D75 -0.21911 0.00005 0.00858 0.00162 0.01020 -0.20891 D76 2.92363 0.00005 0.00856 0.00191 0.01047 2.93410 D77 3.13698 0.00000 0.00048 0.00039 0.00087 3.13786 D78 -0.01929 0.00001 0.00119 0.00031 0.00151 -0.01778 D79 -0.00575 0.00001 0.00051 0.00010 0.00061 -0.00515 D80 3.12116 0.00001 0.00122 0.00002 0.00124 3.12240 D81 -3.13998 -0.00000 -0.00053 -0.00029 -0.00082 -3.14080 D82 -0.00522 -0.00000 -0.00037 -0.00026 -0.00063 -0.00585 D83 0.00274 -0.00000 -0.00056 -0.00000 -0.00056 0.00218 D84 3.13750 -0.00001 -0.00040 0.00003 -0.00037 3.13714 D85 0.00503 -0.00001 -0.00014 -0.00008 -0.00022 0.00481 D86 3.13868 0.00000 0.00021 -0.00014 0.00006 3.13874 D87 -3.12206 -0.00001 -0.00086 -0.00000 -0.00086 -3.12291 D88 0.01159 -0.00001 -0.00050 -0.00007 -0.00057 0.01102 D89 3.13757 0.00001 0.00018 -0.00024 -0.00006 3.13751 D90 -0.00127 0.00001 -0.00018 -0.00003 -0.00021 -0.00148 D91 0.00389 0.00000 -0.00017 -0.00018 -0.00034 0.00355 D92 -3.13495 -0.00000 -0.00053 0.00003 -0.00050 -3.13544 D93 -3.14053 -0.00001 -0.00022 0.00033 0.00011 -3.14042 D94 0.00371 -0.00000 -0.00018 0.00016 -0.00002 0.00369 D95 -0.00169 -0.00000 0.00014 0.00012 0.00026 -0.00143 D96 -3.14064 0.00000 0.00019 -0.00005 0.00014 -3.14050 D97 0.00093 0.00000 0.00024 -0.00010 0.00013 0.00106 D98 -3.13379 0.00000 0.00008 -0.00014 -0.00006 -3.13385 D99 3.13986 -0.00000 0.00019 0.00007 0.00025 3.14012 D100 0.00515 0.00000 0.00003 0.00003 0.00006 0.00521 D101 3.13354 -0.00000 0.00000 0.00002 0.00003 3.13356 D102 -0.00936 -0.00000 -0.00011 0.00021 0.00010 -0.00926 D103 -0.00174 0.00002 0.00043 -0.00021 0.00022 -0.00152 D104 3.13854 0.00002 0.00032 -0.00002 0.00030 3.13884 D105 0.02900 -0.00004 -0.00064 0.00058 -0.00006 0.02894 D106 -3.13383 0.00001 -0.00045 0.00024 -0.00022 -3.13405 D107 -3.11903 -0.00006 -0.00107 0.00081 -0.00026 -3.11929 D108 0.00133 -0.00002 -0.00089 0.00047 -0.00042 0.00091 D109 3.14146 -0.00001 -0.00021 0.00019 -0.00002 3.14144 D110 -0.00105 -0.00001 0.00046 -0.00033 0.00013 -0.00092 D111 0.00119 -0.00001 -0.00010 0.00000 -0.00010 0.00109 D112 -3.14132 -0.00001 0.00057 -0.00052 0.00005 -3.14127 D113 -3.13826 -0.00001 -0.00024 0.00009 -0.00015 -3.13841 D114 -0.00107 0.00001 0.00037 -0.00028 0.00009 -0.00098 D115 0.00426 -0.00001 -0.00091 0.00061 -0.00030 0.00396 D116 3.14145 0.00001 -0.00030 0.00024 -0.00006 3.14139 D117 -0.00456 0.00001 0.00045 -0.00035 0.00010 -0.00445 D118 3.13414 0.00002 0.00074 -0.00048 0.00026 3.13440 D119 3.14149 -0.00000 -0.00016 0.00003 -0.00014 3.14136 D120 -0.00300 0.00001 0.00012 -0.00010 0.00002 -0.00298 D121 3.12242 0.00005 0.00062 -0.00052 0.00011 3.12252 D122 0.00188 0.00000 0.00044 -0.00019 0.00026 0.00213 D123 -0.01634 0.00004 0.00035 -0.00039 -0.00005 -0.01639 D124 -3.13688 -0.00001 0.00017 -0.00006 0.00010 -3.13678 Item Value Threshold Converged? Maximum Force 0.000623 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.024533 0.000006 NO RMS Displacement 0.004711 0.000004 NO Predicted change in Energy=-5.602677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903048 8.104556 6.707997 2 9 0 -1.699809 11.030503 3.028433 3 9 0 2.325548 9.167977 -0.070378 4 8 0 1.176542 8.319362 4.495430 5 7 0 1.075633 11.287762 4.983608 6 7 0 2.360387 11.070939 5.332056 7 7 0 2.157657 13.026275 4.219391 8 7 0 -0.482137 7.325085 6.510437 9 7 0 3.579471 4.012649 12.022149 10 6 0 2.965339 12.140761 4.853269 11 6 0 0.975684 12.450163 4.319238 12 6 0 0.041320 10.315802 5.240376 13 6 0 0.061379 9.134966 4.239951 14 6 0 -1.259049 8.318259 4.395207 15 6 0 -1.259421 7.087766 3.487476 16 6 0 -1.429852 7.894780 5.823735 17 6 0 -2.169990 7.377120 8.073353 18 6 0 -0.877463 7.028528 7.794878 19 6 0 2.823215 4.524653 11.307892 20 6 0 0.069475 6.385589 8.710835 21 6 0 -0.202376 6.281821 10.079124 22 6 0 0.693974 5.670426 10.933530 23 6 0 1.891393 5.152892 10.428519 24 6 0 2.176335 5.253840 9.064022 25 6 0 1.270018 5.864822 8.217937 26 6 0 0.192287 9.629974 2.811958 27 6 0 1.222469 9.171713 1.997232 28 6 0 1.320659 9.626552 0.695377 29 6 0 0.427512 10.531026 0.152791 30 6 0 -0.602515 10.998228 0.957396 31 6 0 -0.698186 10.541546 2.256513 32 1 0 4.025741 12.289626 4.972908 33 1 0 0.037211 12.827310 3.948563 34 1 0 0.988447 7.855008 5.329226 35 1 0 -2.087014 8.972019 4.122804 36 1 0 -2.725651 7.235613 8.984023 37 1 0 -1.115564 6.692773 10.485199 38 1 0 0.477445 5.596868 11.989220 39 1 0 3.101025 4.852820 8.675158 40 1 0 1.483809 5.938088 7.162160 41 1 0 1.938521 8.465755 2.386091 42 1 0 0.539513 10.861491 -0.868898 43 1 0 -1.326839 11.710640 0.591530 44 1 0 -0.912730 10.833976 5.205048 45 1 0 0.189502 9.923234 6.243516 46 1 0 -0.406721 6.453595 3.722745 47 1 0 -2.172857 6.513278 3.628811 48 1 0 -1.195648 7.384580 2.442124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.852643 0.000000 3 F 8.626439 5.410651 0.000000 4 O 4.645928 4.216131 4.784033 0.000000 5 N 5.379240 3.404698 5.621259 3.009967 0.000000 6 N 6.196482 4.668351 5.727894 3.110081 1.348710 7 N 7.485133 4.503502 5.772069 4.815996 2.185688 8 N 2.550964 5.228498 7.388265 2.792857 4.523346 9 N 9.327752 12.570123 13.205262 8.998519 10.427729 10 C 7.359955 5.130916 5.786975 4.234493 2.077398 11 C 6.295636 3.292396 5.644786 4.139433 1.342592 12 C 3.963940 2.904310 5.894007 2.414425 1.442373 13 C 3.992596 2.857030 4.868931 1.405015 2.493245 14 C 2.845593 3.068975 5.789025 2.437653 3.822945 15 C 3.755946 3.993725 5.462381 2.909762 5.032977 16 C 1.730963 4.209435 7.103846 2.956003 4.300651 17 C 1.711939 6.246558 9.472982 4.988850 5.947581 18 C 2.538138 6.277823 8.757784 4.095308 5.464330 19 C 8.170975 11.460073 12.299316 7.970006 9.422858 20 C 3.975185 7.549522 9.483736 4.768093 6.239862 21 C 4.688335 8.631600 10.850469 6.101690 7.256517 22 C 6.059594 9.846379 11.661084 6.978457 8.191563 23 C 6.748427 10.109615 11.248832 6.763068 8.243127 24 C 6.283117 9.209921 9.938812 5.591872 7.366786 25 C 4.970996 7.901587 8.984495 4.459884 6.317195 26 C 5.204529 2.363974 3.615537 2.349583 2.871346 27 C 6.352167 3.613611 2.343461 2.640001 3.663014 28 C 7.503850 4.066627 1.344052 4.021184 4.605278 29 C 7.742811 3.611689 2.347392 4.930621 4.932495 30 C 6.836315 2.343990 3.602735 4.781114 4.371544 31 C 5.533178 1.355799 4.055130 3.669531 3.337712 32 H 8.278494 6.176431 6.170097 4.910083 3.115603 33 H 6.209993 2.663155 5.897380 4.681745 2.125993 34 H 4.136063 4.754381 5.715545 0.972738 3.451210 35 H 2.846336 2.363246 6.090310 3.348972 4.013227 36 H 2.442708 7.136006 10.546602 6.045584 6.846385 37 H 4.410837 8.646421 11.374889 6.616409 7.495517 38 H 6.753336 10.703295 12.712286 8.003599 9.045590 39 H 7.105800 9.648693 9.782962 5.761135 7.690139 40 H 4.913691 7.290803 7.965570 3.588360 5.790657 41 H 6.500009 4.497552 2.584018 2.247521 3.931335 42 H 8.767055 4.498035 2.587575 5.970280 5.892450 43 H 7.273201 2.557380 4.499244 5.745270 5.024048 44 H 3.697290 2.322879 6.410314 3.345430 2.051475 45 H 3.617623 3.890025 6.708082 2.569525 2.057798 46 H 4.227180 4.806479 5.405641 2.566097 5.211173 47 H 3.542136 4.581435 6.400553 3.902748 5.931599 48 H 4.650941 3.727022 4.678888 3.273708 5.181958 6 7 8 9 10 6 N 0.000000 7 N 2.258863 0.000000 8 N 4.847674 6.687374 0.000000 9 N 9.801172 12.006250 7.605778 0.000000 10 C 1.318986 1.355834 6.149961 10.855238 0.000000 11 C 2.201241 1.318687 5.761337 11.717772 2.083181 12 C 2.440637 3.587194 3.291116 9.911644 3.468460 13 C 3.197831 4.420079 2.954011 9.958801 4.224210 14 C 4.642763 5.819812 2.462557 10.005988 5.715488 15 C 5.689565 6.890429 3.130301 10.281627 6.726570 16 C 4.969471 6.463466 1.301644 8.864795 6.187719 17 C 6.456262 8.092868 2.300927 7.743962 7.709268 18 C 5.735002 7.613740 1.376234 6.843215 7.039540 19 C 8.875736 11.089067 6.464005 1.159410 9.984361 20 C 6.214252 8.284461 2.455337 5.377333 7.509251 21 C 7.213741 9.240882 3.728565 4.819424 8.465882 22 C 7.957323 10.066308 4.866712 3.501343 9.164819 23 C 7.824140 10.030669 5.069855 2.586391 9.003726 24 C 6.913760 9.158687 4.228277 3.501409 8.110650 25 C 6.051518 8.250011 2.849205 4.820389 7.320008 26 C 3.623248 4.168742 4.409773 11.307297 4.261551 27 C 4.002870 4.546452 5.165727 11.518262 4.473231 28 C 4.966496 4.967632 6.508589 12.841881 5.129746 29 C 5.554484 5.075127 7.178104 13.903443 5.579096 30 C 5.284101 4.729919 6.659033 13.737397 5.404885 31 C 4.369678 4.264107 5.337431 12.501700 4.766765 32 H 2.094657 2.144802 6.879798 10.881144 1.077463 33 H 3.224289 2.146911 6.091584 12.467103 3.140665 34 H 3.496346 5.416714 1.959259 8.140783 4.743660 35 H 5.064299 5.870567 3.314938 10.913481 6.008392 36 H 7.342640 8.948753 3.340657 7.705340 8.573854 37 H 7.602990 9.491448 4.074284 5.620376 8.834760 38 H 8.822061 10.880692 5.824483 3.483303 9.996697 39 H 7.098583 9.356772 4.861806 3.483841 8.230391 40 H 5.519404 7.704308 2.492679 5.631927 6.782260 41 H 3.955206 4.920097 4.916394 10.741344 4.543896 42 H 6.466164 5.761542 8.246485 14.910636 6.345420 43 H 6.039656 5.199422 7.414855 14.628397 6.063846 44 H 3.284141 3.899356 3.768523 10.638761 4.107415 45 H 2.619299 4.195186 2.696798 8.934176 3.815165 46 H 5.618419 7.072682 2.921713 9.525127 6.707663 47 H 6.650084 7.843550 3.438216 10.478098 7.718090 48 H 5.881014 6.799416 4.130836 11.222680 6.763777 11 12 13 14 15 11 C 0.000000 12 C 2.505400 0.000000 13 C 3.439879 1.547782 0.000000 14 C 4.698131 2.528923 1.560335 0.000000 15 C 5.868800 3.896768 2.549854 1.529081 0.000000 16 C 5.366715 2.892404 2.504037 1.499733 2.477584 17 C 7.051553 4.642359 4.771164 3.904397 4.684350 18 C 6.701370 4.263310 4.237454 3.656061 4.324710 19 C 10.726992 8.836917 8.879106 8.879277 9.186750 20 C 7.542307 5.243229 5.248614 4.911704 5.435301 21 C 8.521300 6.304433 6.504302 6.129482 6.724337 22 C 9.475919 7.376820 7.563545 7.319494 7.827409 23 C 9.560962 7.549519 7.583155 7.506377 7.864442 24 C 8.702964 6.693430 6.542770 6.556703 6.801879 25 C 7.658537 5.494250 5.289520 5.198923 5.501901 26 C 3.292274 2.527917 1.517014 2.516675 3.004430 27 C 4.025028 3.636212 2.525721 3.554800 3.566993 28 C 4.606968 4.771666 3.793606 4.696303 4.571439 29 C 4.619834 5.106759 4.334503 5.073354 5.081526 30 C 3.987581 4.384535 3.832449 4.408153 4.703673 31 C 3.271008 3.082413 2.547437 3.135536 3.709293 32 H 3.123444 4.454563 5.119109 6.635850 7.562988 33 H 1.077206 2.824265 3.703903 4.712889 5.902222 34 H 4.704857 2.638266 1.919445 2.477546 3.005597 35 H 4.638554 2.754002 2.157746 1.089556 2.153825 36 H 7.915278 5.581987 5.820764 4.937638 5.690669 37 H 8.691371 6.478649 6.808277 6.304823 7.010338 38 H 10.297792 8.246541 8.528917 8.251692 8.804495 39 H 9.011699 7.141687 6.873666 7.024066 7.135861 40 H 7.123728 4.993837 4.558798 4.565579 4.727618 41 H 4.532065 3.894738 2.721819 3.779253 3.652223 42 H 5.443425 6.153796 5.413856 6.116670 6.037811 43 H 4.443458 5.042738 4.676775 5.097137 5.455458 44 H 2.638717 1.086262 2.183332 2.665448 4.135739 45 H 3.272048 1.087362 2.156862 2.844379 4.211295 46 H 6.182692 4.173798 2.770626 2.157694 1.088403 47 H 6.755486 4.686033 3.498364 2.163414 1.088291 48 H 5.822230 4.237023 2.806447 2.165712 1.088543 16 17 18 19 20 16 C 0.000000 17 C 2.424161 0.000000 18 C 2.222821 1.367367 0.000000 19 C 7.715071 6.597796 5.683808 0.000000 20 C 3.586222 2.530754 1.465959 4.217923 0.000000 21 C 4.713456 3.015676 2.496215 3.708330 1.398887 22 C 5.963925 4.392688 3.763640 2.446755 2.416988 23 C 6.304971 5.195077 4.256834 1.426981 2.790944 24 C 5.520743 4.937639 3.753121 2.446451 2.417531 25 C 4.140318 3.760532 2.478883 3.708949 1.398374 26 C 3.835757 6.191767 5.722009 10.255095 6.733340 27 C 4.827783 7.186695 6.528067 10.528341 7.359644 28 C 6.071606 8.466351 7.873016 11.870658 8.735953 29 C 6.523741 8.912320 8.507171 12.893882 9.515932 30 C 5.830705 8.136722 7.911086 12.679731 9.046758 31 C 4.501753 6.783468 6.561016 11.425005 7.714892 32 H 7.057058 8.493088 7.725547 10.093211 8.030056 33 H 5.477079 7.182632 7.018308 11.439216 8.010996 34 H 2.468662 4.211215 3.200646 7.085343 3.799866 35 H 2.117893 4.261153 4.327159 9.773173 5.691230 36 H 3.478652 1.076152 2.207431 6.598454 2.934263 37 H 4.824194 2.719769 2.721626 4.570728 2.155701 38 H 6.850649 5.050963 4.634429 2.667675 3.396517 39 H 6.157352 5.875190 4.619194 2.667613 3.397197 40 H 3.756254 4.031294 2.676751 4.580274 2.144527 41 H 4.846580 7.099995 6.265011 9.793544 6.915404 42 H 7.580970 9.972267 9.579168 13.915640 10.584230 43 H 6.476679 8.687231 8.603043 13.553664 9.809637 44 H 3.047796 4.664518 4.603249 9.539893 5.748341 45 H 2.629287 3.924054 3.453182 7.856783 4.314743 46 H 2.745536 4.784329 4.139374 8.466863 5.011230 47 H 2.697831 4.527713 4.393136 9.374629 5.556197 48 H 3.427892 5.714905 5.374011 10.145555 6.472655 21 22 23 24 25 21 C 0.000000 22 C 1.381035 0.000000 23 C 2.404252 1.398817 0.000000 24 C 2.783063 2.421982 1.397582 0.000000 25 C 2.409533 2.782815 2.404085 1.382233 0.000000 26 C 8.011091 9.049289 8.996845 7.885131 6.675513 27 C 8.700497 9.612270 9.364026 8.136283 7.045208 28 C 10.077776 10.993791 10.727228 9.480876 8.410831 29 C 10.815942 11.828811 11.690075 10.503195 9.355739 30 C 10.276698 11.383743 11.405687 10.316849 9.087006 31 C 8.921005 10.047714 10.125473 9.086522 7.828420 32 H 8.946739 9.510178 9.233207 8.346245 7.707291 33 H 8.971322 10.022080 10.213937 9.386225 8.259758 34 H 5.143395 6.022237 5.841192 4.703812 3.519201 35 H 6.801969 8.063523 8.377082 7.511101 6.139581 36 H 2.911337 4.236063 5.267010 5.288033 4.293172 37 H 1.080598 2.126176 3.378792 3.863531 3.393668 38 H 2.140043 1.080175 2.152244 3.400100 3.862972 39 H 3.863369 3.400385 2.151168 1.080316 2.141445 40 H 3.386746 3.862475 3.384045 2.136555 1.079694 41 H 8.278633 9.078627 8.698156 7.414021 6.420450 42 H 11.890457 12.894507 12.729780 11.523360 10.395716 43 H 10.988674 12.145981 12.252650 11.213635 9.953861 44 H 6.706962 7.877770 8.211119 7.454658 6.207607 45 H 5.303334 6.351150 6.570148 5.805687 4.640750 46 H 6.361982 7.336232 7.206980 6.053166 4.833721 47 H 6.748548 7.892277 8.037712 7.074120 5.773557 48 H 7.779873 8.866396 8.848319 7.730449 6.461361 26 27 28 29 30 26 C 0.000000 27 C 1.391063 0.000000 28 C 2.398573 1.382514 0.000000 29 C 2.817516 2.425211 1.382094 0.000000 30 C 2.437874 2.783520 2.376710 1.388029 0.000000 31 C 1.390117 2.373307 2.711105 2.385991 1.380367 32 H 5.141869 5.141437 5.718978 6.266854 6.262012 33 H 3.396892 4.309979 4.740813 4.453441 3.563968 34 H 3.181354 3.590357 4.972051 5.854161 5.614614 35 H 2.710431 3.938352 4.877284 4.951197 4.040924 36 H 7.234757 8.255385 9.528424 9.939459 9.115465 37 H 8.319630 9.146427 10.506325 11.129777 10.468008 38 H 10.028430 10.638346 12.020826 12.823785 12.330537 39 H 8.103028 8.171689 9.467583 10.583971 10.537841 40 H 5.849983 6.099271 7.446520 8.446425 8.273866 41 H 2.141518 1.078108 2.141896 3.396486 3.861535 42 H 3.896909 3.396539 2.140612 1.079629 2.158304 43 H 3.401062 3.862787 3.370973 2.159105 1.079831 44 H 2.897855 4.196699 5.175233 5.235774 4.262130 45 H 3.444067 4.434268 5.670042 6.125601 5.452152 46 H 3.358233 3.608299 4.713434 5.483244 5.323456 47 H 3.996867 4.610593 5.522876 5.914975 5.451349 48 H 2.665508 3.039582 3.795966 4.216137 3.951541 31 32 33 34 35 31 C 0.000000 32 H 5.722768 0.000000 33 H 2.937441 4.152921 0.000000 34 H 4.416309 5.386831 5.247368 0.000000 35 H 2.806297 7.006780 4.405220 3.487353 0.000000 36 H 7.765256 9.338811 8.016005 5.247449 5.201386 37 H 9.093874 9.388458 9.038200 5.688736 6.827793 38 H 10.979870 10.325311 10.822443 7.050946 8.935805 39 H 9.380544 8.358699 9.763204 4.967029 8.037878 40 H 7.072362 7.183055 7.738296 2.698076 5.585087 41 H 3.358261 5.066567 5.007939 3.152411 4.413321 42 H 3.376752 6.951263 5.227301 6.903421 5.948599 43 H 2.129356 6.941312 3.791735 6.532398 4.532969 44 H 2.970758 5.153766 2.540576 3.536120 2.452973 45 H 4.131161 4.683053 3.704546 2.398290 3.253421 46 H 4.352716 7.434305 6.393146 2.547791 3.053833 47 H 4.503865 8.578777 6.697286 3.832166 2.509344 48 H 3.201305 7.597845 5.780364 3.650607 2.477737 36 37 38 39 40 36 H 0.000000 37 H 2.267286 0.000000 38 H 4.687913 2.449646 0.000000 39 H 6.302639 4.943814 4.291828 0.000000 40 H 4.766793 4.285893 4.942642 2.466243 0.000000 41 H 8.173154 8.835522 10.128442 7.345548 5.422794 42 H 10.994923 12.207908 13.894291 11.565227 9.467285 43 H 9.613349 11.095419 13.059135 11.488287 9.186691 44 H 5.524088 6.713472 8.682447 7.995382 5.791667 45 H 4.819938 5.489167 7.198158 6.332373 4.289583 46 H 5.802588 6.803708 8.357652 6.276397 3.958463 47 H 5.431909 6.939751 8.818183 7.485758 5.117285 48 H 6.720085 8.073169 9.856074 7.982601 5.616989 41 42 43 44 45 41 H 0.000000 42 H 4.276883 0.000000 43 H 4.940881 2.517375 0.000000 44 H 4.656675 6.245205 4.714295 0.000000 45 H 4.479178 7.182567 6.118746 1.767140 0.000000 46 H 3.366837 6.434912 6.187702 4.651990 4.329915 47 H 4.718045 6.818599 6.078931 4.768739 4.903592 48 H 3.315884 5.105150 4.707091 4.428558 4.776398 46 47 48 46 H 0.000000 47 H 1.769639 0.000000 48 H 1.768935 1.767012 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386569 0.0704426 0.0657965 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6383550296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5985079525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-100285.chk" B after Tr= -0.005335 -0.000375 0.001248 Rot= 1.000000 0.000043 -0.000084 0.000116 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2239 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3195 491. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56012848 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000049223 0.000065662 0.000009402 2 9 0.000072057 -0.000087015 -0.000008014 3 9 0.000068355 -0.000034662 -0.000038236 4 8 -0.000032313 -0.000132641 0.000069207 5 7 0.000119831 0.000219387 -0.000052219 6 7 0.000036682 -0.000088127 0.000043495 7 7 0.000029255 0.000157791 -0.000059029 8 7 -0.000035224 0.000041632 -0.000022474 9 7 0.000071819 0.000034923 0.000045830 10 6 -0.000150635 -0.000103942 0.000035765 11 6 0.000043009 -0.000083167 0.000025768 12 6 -0.000030194 -0.000135981 0.000034265 13 6 -0.000033389 0.000110794 -0.000044980 14 6 -0.000070833 -0.000047044 -0.000044459 15 6 0.000053182 0.000011218 -0.000009484 16 6 0.000151324 -0.000006743 -0.000026037 17 6 0.000014913 0.000018445 -0.000066193 18 6 0.000030037 -0.000043314 0.000043119 19 6 -0.000112784 -0.000114296 -0.000061016 20 6 0.000017393 0.000007078 -0.000023604 21 6 -0.000021363 -0.000014522 -0.000067670 22 6 0.000083810 -0.000029064 0.000033677 23 6 0.000000092 0.000057356 0.000012645 24 6 0.000047928 -0.000034127 0.000056659 25 6 -0.000066770 0.000059596 0.000022015 26 6 -0.000076860 0.000028367 0.000027802 27 6 -0.000001303 0.000016964 -0.000073506 28 6 -0.000062251 0.000020448 0.000128079 29 6 -0.000027926 0.000006183 -0.000016979 30 6 0.000027339 -0.000003216 -0.000048382 31 6 -0.000014134 0.000036643 0.000129022 32 1 -0.000007105 -0.000010399 -0.000014725 33 1 -0.000037749 -0.000027550 -0.000041663 34 1 0.000046475 0.000020264 0.000019098 35 1 -0.000007204 0.000072272 -0.000007640 36 1 -0.000003589 0.000003818 -0.000025960 37 1 0.000001516 -0.000008602 0.000001082 38 1 0.000010364 -0.000003482 -0.000019674 39 1 -0.000027377 0.000002592 0.000009424 40 1 -0.000015957 -0.000008001 0.000014956 41 1 0.000008289 -0.000018841 -0.000029684 42 1 -0.000009329 0.000003958 -0.000000127 43 1 0.000006099 0.000001861 0.000005550 44 1 0.000023930 0.000008100 0.000019725 45 1 0.000005833 0.000031461 0.000009478 46 1 -0.000032537 -0.000013626 -0.000011532 47 1 -0.000034266 -0.000003596 -0.000008067 48 1 -0.000009219 0.000015142 0.000025293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219387 RMS 0.000054992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169433 RMS 0.000040745 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.04D-06 DEPred=-5.60D-06 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 3.5676D-01 7.6683D-02 Trust test= 7.21D-01 RLast= 2.56D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00377 0.00404 0.00753 0.00866 Eigenvalues --- 0.01059 0.01221 0.01386 0.01673 0.01726 Eigenvalues --- 0.01799 0.01816 0.01848 0.01951 0.02109 Eigenvalues --- 0.02124 0.02184 0.02191 0.02211 0.02225 Eigenvalues --- 0.02227 0.02243 0.02255 0.02261 0.02268 Eigenvalues --- 0.02281 0.02292 0.02299 0.02312 0.02317 Eigenvalues --- 0.02326 0.02338 0.02474 0.02495 0.02560 Eigenvalues --- 0.02681 0.03536 0.04529 0.04930 0.05152 Eigenvalues --- 0.05449 0.05637 0.05695 0.05926 0.05972 Eigenvalues --- 0.07049 0.07279 0.08119 0.09667 0.12754 Eigenvalues --- 0.15807 0.15858 0.15973 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16015 0.16043 0.16112 0.16131 0.16939 Eigenvalues --- 0.18885 0.19390 0.20589 0.22007 0.22367 Eigenvalues --- 0.22403 0.22938 0.23426 0.23539 0.23813 Eigenvalues --- 0.24110 0.24536 0.24597 0.24994 0.24998 Eigenvalues --- 0.25002 0.25104 0.25420 0.25980 0.26648 Eigenvalues --- 0.27850 0.29140 0.29519 0.30116 0.31044 Eigenvalues --- 0.31144 0.33552 0.34879 0.34896 0.34976 Eigenvalues --- 0.35050 0.35109 0.35349 0.35594 0.35834 Eigenvalues --- 0.35949 0.35976 0.35996 0.36026 0.36037 Eigenvalues --- 0.36220 0.36312 0.36425 0.36482 0.38372 Eigenvalues --- 0.39061 0.39898 0.41252 0.42173 0.42920 Eigenvalues --- 0.43579 0.44068 0.45118 0.46101 0.46451 Eigenvalues --- 0.47290 0.47455 0.47502 0.47908 0.48178 Eigenvalues --- 0.48424 0.48883 0.49811 0.50076 0.53114 Eigenvalues --- 0.53429 0.53726 0.54556 0.56735 0.60234 Eigenvalues --- 0.64350 0.67724 1.28603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.41383989D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99101 0.10086 0.84387 -0.40067 -0.20927 RFO-DIIS coefs: -0.42492 0.04950 0.02725 0.06850 -0.04613 Iteration 1 RMS(Cart)= 0.00386230 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27105 0.00000 0.00012 -0.00015 -0.00003 3.27101 R2 3.23510 -0.00002 -0.00020 0.00012 -0.00007 3.23502 R3 2.56209 -0.00009 -0.00002 -0.00001 -0.00003 2.56206 R4 2.53989 0.00009 -0.00009 0.00002 -0.00007 2.53982 R5 2.65509 0.00009 -0.00016 0.00006 -0.00010 2.65499 R6 1.83821 -0.00000 -0.00005 0.00002 -0.00003 1.83818 R7 2.54869 -0.00007 0.00064 -0.00068 -0.00003 2.54866 R8 2.53713 -0.00005 -0.00030 0.00036 0.00006 2.53719 R9 2.72569 0.00006 -0.00000 -0.00005 -0.00005 2.72564 R10 2.49252 -0.00003 0.00009 -0.00010 -0.00001 2.49251 R11 2.56216 0.00007 -0.00006 0.00009 0.00003 2.56218 R12 2.49196 -0.00001 0.00066 -0.00071 -0.00005 2.49191 R13 2.45975 0.00001 -0.00003 0.00006 0.00003 2.45978 R14 2.60071 0.00004 0.00006 -0.00002 0.00005 2.60075 R15 2.19097 0.00006 0.00004 -0.00002 0.00003 2.19099 R16 2.03611 -0.00002 0.00023 -0.00024 -0.00000 2.03611 R17 2.03562 0.00004 -0.00001 0.00002 0.00001 2.03563 R18 2.92488 -0.00001 -0.00026 0.00031 0.00005 2.92493 R19 2.05274 -0.00002 -0.00009 0.00006 -0.00003 2.05270 R20 2.05482 -0.00000 0.00001 0.00002 0.00003 2.05484 R21 2.94861 -0.00008 0.00030 -0.00021 0.00010 2.94870 R22 2.86674 -0.00008 0.00069 -0.00063 0.00006 2.86680 R23 2.88954 0.00001 -0.00007 0.00005 -0.00001 2.88953 R24 2.83409 -0.00008 0.00020 -0.00023 -0.00003 2.83406 R25 2.05896 0.00005 -0.00010 0.00008 -0.00002 2.05895 R26 2.05678 -0.00001 0.00003 -0.00004 -0.00001 2.05677 R27 2.05657 0.00003 -0.00018 0.00015 -0.00003 2.05655 R28 2.05705 -0.00002 0.00010 -0.00009 0.00001 2.05706 R29 2.58395 0.00001 0.00003 0.00002 0.00004 2.58399 R30 2.03363 -0.00002 0.00008 -0.00010 -0.00002 2.03361 R31 2.77026 0.00004 -0.00015 0.00022 0.00007 2.77033 R32 2.69660 0.00000 -0.00022 0.00015 -0.00007 2.69653 R33 2.64351 -0.00001 0.00025 -0.00016 0.00009 2.64360 R34 2.64254 -0.00006 0.00036 -0.00029 0.00007 2.64262 R35 2.60978 0.00007 -0.00027 0.00022 -0.00005 2.60973 R36 2.04203 -0.00000 -0.00004 0.00001 -0.00003 2.04200 R37 2.64338 -0.00007 0.00039 -0.00033 0.00006 2.64345 R38 2.04123 -0.00002 0.00006 -0.00006 0.00000 2.04123 R39 2.64105 -0.00004 0.00019 -0.00019 -0.00000 2.64104 R40 2.61204 0.00007 -0.00026 0.00024 -0.00002 2.61203 R41 2.04150 -0.00003 0.00011 -0.00010 0.00001 2.04151 R42 2.04033 -0.00002 -0.00002 -0.00003 -0.00005 2.04028 R43 2.62873 0.00002 0.00018 -0.00014 0.00003 2.62876 R44 2.62694 -0.00012 0.00004 -0.00009 -0.00006 2.62688 R45 2.61257 -0.00006 0.00023 -0.00019 0.00003 2.61261 R46 2.03733 0.00001 -0.00010 0.00010 -0.00000 2.03733 R47 2.61178 0.00003 0.00006 -0.00002 0.00004 2.61182 R48 2.62299 -0.00002 -0.00005 0.00003 -0.00002 2.62298 R49 2.04020 0.00000 0.00004 -0.00003 0.00002 2.04022 R50 2.60852 0.00003 0.00001 -0.00000 0.00001 2.60852 R51 2.04059 -0.00001 -0.00000 -0.00000 -0.00001 2.04058 A1 1.56229 -0.00004 0.00023 -0.00024 -0.00001 1.56228 A2 1.85407 0.00006 -0.00058 0.00067 0.00009 1.85415 A3 1.91553 0.00010 -0.00128 0.00127 -0.00001 1.91552 A4 2.12794 -0.00001 0.00119 -0.00108 0.00011 2.12805 A5 2.23716 -0.00009 0.00013 -0.00021 -0.00008 2.23708 A6 1.78516 -0.00012 0.00244 -0.00242 0.00002 1.78518 A7 1.78566 -0.00012 0.00186 -0.00185 0.00002 1.78568 A8 1.95794 -0.00001 -0.00028 0.00026 -0.00002 1.95792 A9 2.01111 0.00012 -0.00271 0.00269 -0.00002 2.01109 A10 2.12133 -0.00006 0.00140 -0.00141 -0.00001 2.12132 A11 2.15071 -0.00007 0.00130 -0.00127 0.00003 2.15074 A12 1.92729 0.00002 -0.00031 0.00030 -0.00001 1.92728 A13 2.13917 -0.00004 -0.00026 0.00032 0.00006 2.13923 A14 2.21664 0.00002 0.00058 -0.00063 -0.00005 2.21659 A15 1.97115 -0.00002 -0.00061 0.00056 -0.00005 1.97110 A16 1.87819 -0.00003 0.00048 -0.00068 -0.00020 1.87799 A17 1.88577 0.00002 0.00059 -0.00023 0.00036 1.88613 A18 1.93296 -0.00001 -0.00038 0.00014 -0.00025 1.93271 A19 1.89557 0.00006 0.00018 0.00007 0.00026 1.89583 A20 1.89855 -0.00001 -0.00024 0.00012 -0.00012 1.89843 A21 1.91307 0.00002 -0.00020 0.00047 0.00026 1.91333 A22 1.92808 -0.00001 -0.00015 0.00008 -0.00008 1.92800 A23 1.86721 0.00007 0.00106 -0.00077 0.00030 1.86750 A24 1.90080 0.00003 -0.00053 0.00044 -0.00009 1.90071 A25 1.93971 -0.00005 -0.00063 0.00033 -0.00030 1.93941 A26 1.91504 -0.00006 0.00048 -0.00056 -0.00009 1.91495 A27 1.94158 0.00004 -0.00031 0.00019 -0.00012 1.94146 A28 1.91660 -0.00004 -0.00034 0.00007 -0.00027 1.91633 A29 1.87982 -0.00003 0.00041 -0.00035 0.00006 1.87988 A30 1.91580 0.00002 0.00028 0.00001 0.00029 1.91609 A31 1.91161 -0.00001 -0.00013 0.00013 0.00000 1.91161 A32 1.89761 0.00002 0.00009 -0.00005 0.00004 1.89764 A33 1.91811 0.00005 -0.00015 0.00022 0.00007 1.91818 A34 1.92613 -0.00000 -0.00028 0.00022 -0.00006 1.92608 A35 1.92906 -0.00003 0.00032 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2.08982 0.00001 -0.00012 0.00015 0.00002 2.08984 A55 2.09982 0.00000 -0.00023 0.00017 -0.00005 2.09976 A56 2.09352 -0.00001 0.00035 -0.00032 0.00003 2.09356 A57 2.09369 0.00001 -0.00018 0.00017 -0.00001 2.09368 A58 2.09477 0.00002 -0.00013 0.00017 0.00004 2.09481 A59 2.09472 -0.00002 0.00031 -0.00034 -0.00003 2.09469 A60 2.08963 0.00001 -0.00023 0.00022 -0.00001 2.08962 A61 2.09339 -0.00001 0.00036 -0.00030 0.00006 2.09345 A62 2.10016 -0.00000 -0.00014 0.00008 -0.00005 2.10011 A63 2.10806 0.00003 -0.00003 0.00012 0.00009 2.10814 A64 2.08220 -0.00002 0.00031 -0.00026 0.00005 2.08225 A65 2.09291 -0.00001 -0.00028 0.00014 -0.00014 2.09277 A66 2.10334 0.00015 0.00046 -0.00032 0.00014 2.10348 A67 2.13509 -0.00017 -0.00020 0.00007 -0.00012 2.13496 A68 2.04474 0.00002 -0.00026 0.00025 -0.00001 2.04472 A69 2.08947 -0.00002 0.00015 -0.00011 0.00003 2.08951 A70 2.09017 0.00004 -0.00017 0.00013 -0.00004 2.09013 A71 2.10354 -0.00002 0.00002 -0.00001 0.00001 2.10355 A72 2.06843 -0.00002 0.00011 -0.00007 0.00004 2.06847 A73 2.07461 0.00001 0.00001 0.00003 0.00004 2.07465 A74 2.14014 0.00001 -0.00012 0.00004 -0.00007 2.14007 A75 2.06264 -0.00002 0.00005 -0.00000 0.00005 2.06269 A76 2.09993 0.00002 -0.00005 0.00000 -0.00005 2.09989 A77 2.12060 -0.00000 -0.00000 0.00000 -0.00000 2.12060 A78 2.07788 -0.00001 -0.00003 0.00001 -0.00002 2.07786 A79 2.12167 0.00001 -0.00004 0.00005 0.00000 2.12167 A80 2.08364 0.00000 0.00007 -0.00006 0.00001 2.08365 A81 2.07400 -0.00009 -0.00016 0.00008 -0.00008 2.07392 A82 2.05751 0.00008 -0.00006 0.00011 0.00006 2.05756 A83 2.15149 0.00001 0.00021 -0.00019 0.00003 2.15151 A84 3.14153 0.00000 0.00164 -0.00189 -0.00024 3.14129 A85 3.14351 -0.00014 -0.00103 -0.00165 -0.00268 3.14083 D1 0.00108 -0.00003 0.00049 -0.00122 -0.00073 0.00035 D2 3.13456 -0.00004 0.00172 -0.00155 0.00018 3.13474 D3 0.00497 0.00002 -0.00047 0.00107 0.00060 0.00557 D4 -3.12080 0.00001 -0.00053 0.00046 -0.00006 -3.12086 D5 1.24888 -0.00001 0.00054 -0.00030 0.00024 1.24912 D6 -0.84574 -0.00005 0.00142 -0.00119 0.00023 -0.84551 D7 -2.92939 -0.00002 0.00029 -0.00009 0.00020 -2.92919 D8 0.00608 0.00002 -0.00030 0.00036 0.00006 0.00614 D9 3.07671 -0.00000 0.00019 0.00014 0.00033 3.07704 D10 -0.00772 -0.00002 0.00035 -0.00043 -0.00008 -0.00780 D11 -3.13631 -0.00003 0.00026 -0.00017 0.00009 -3.13622 D12 -3.07268 -0.00000 -0.00023 -0.00015 -0.00038 -3.07306 D13 0.08192 -0.00002 -0.00032 0.00010 -0.00022 0.08170 D14 -1.34620 -0.00006 0.00159 -0.00010 0.00149 -1.34471 D15 2.79815 -0.00001 0.00213 -0.00015 0.00197 2.80012 D16 0.75087 0.00001 0.00184 0.00018 0.00202 0.75290 D17 1.71040 -0.00007 0.00212 -0.00030 0.00182 1.71222 D18 -0.42844 -0.00002 0.00266 -0.00036 0.00230 -0.42614 D19 -2.47572 -0.00000 0.00238 -0.00002 0.00235 -2.47336 D20 -0.00271 -0.00001 0.00018 -0.00020 -0.00002 -0.00273 D21 3.13040 0.00000 -0.00030 0.00039 0.00009 3.13049 D22 -0.00169 -0.00000 0.00001 -0.00004 -0.00003 -0.00172 D23 -3.13464 -0.00001 0.00050 -0.00064 -0.00014 -3.13478 D24 0.00555 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-0.00038 0.00073 -3.08215 D43 -0.95849 -0.00004 0.00103 -0.00019 0.00083 -0.95765 D44 1.10525 -0.00005 0.00119 -0.00042 0.00076 1.10601 D45 1.07358 0.00002 0.00193 -0.00072 0.00121 1.07479 D46 -3.08521 0.00004 0.00185 -0.00053 0.00132 -3.08389 D47 -1.02148 0.00003 0.00200 -0.00076 0.00124 -1.02023 D48 0.08700 -0.00001 -0.00021 -0.00052 -0.00073 0.08627 D49 -3.06145 -0.00001 -0.00049 -0.00023 -0.00072 -3.06216 D50 2.17485 0.00002 -0.00016 -0.00024 -0.00040 2.17445 D51 -0.97360 0.00002 -0.00044 0.00005 -0.00039 -0.97398 D52 -2.00505 -0.00001 -0.00092 0.00015 -0.00076 -2.00581 D53 1.12969 -0.00001 -0.00119 0.00045 -0.00075 1.12894 D54 1.01845 0.00001 -0.00024 0.00078 0.00054 1.01899 D55 3.11227 0.00002 -0.00046 0.00101 0.00055 3.11282 D56 -1.07544 -0.00000 -0.00039 0.00090 0.00051 -1.07493 D57 -1.10642 0.00002 0.00021 0.00055 0.00076 -1.10566 D58 0.98740 0.00003 -0.00001 0.00079 0.00077 0.98818 D59 3.08288 0.00001 0.00006 0.00068 0.00073 3.08361 D60 3.09457 -0.00001 0.00000 0.00054 0.00054 3.09511 D61 -1.09479 -0.00000 -0.00022 0.00077 0.00055 -1.09424 D62 1.00068 -0.00002 -0.00015 0.00066 0.00051 1.00119 D63 2.29598 -0.00002 -0.00300 0.00049 -0.00251 2.29347 D64 -0.85446 -0.00003 -0.00165 0.00013 -0.00152 -0.85598 D65 -1.84747 0.00001 -0.00342 0.00078 -0.00264 -1.85011 D66 1.28527 0.00000 -0.00207 0.00042 -0.00165 1.28362 D67 0.24329 0.00002 -0.00335 0.00091 -0.00245 0.24084 D68 -2.90715 0.00001 -0.00200 0.00054 -0.00146 -2.90861 D69 -0.00991 -0.00001 0.00038 -0.00076 -0.00037 -0.01028 D70 3.14013 -0.00001 0.00012 -0.00071 -0.00059 3.13954 D71 3.11421 -0.00000 0.00043 -0.00008 0.00035 3.11456 D72 -0.01894 -0.00000 0.00017 -0.00004 0.00014 -0.01880 D73 2.94154 0.00003 0.00577 0.00064 0.00642 2.94796 D74 -0.19863 0.00003 0.00577 0.00067 0.00644 -0.19219 D75 -0.20891 0.00003 0.00605 0.00059 0.00664 -0.20227 D76 2.93410 0.00002 0.00604 0.00062 0.00666 2.94077 D77 3.13786 -0.00000 0.00036 0.00006 0.00042 3.13828 D78 -0.01778 -0.00000 0.00090 -0.00008 0.00082 -0.01696 D79 -0.00515 0.00000 0.00036 0.00004 0.00040 -0.00475 D80 3.12240 0.00000 0.00091 -0.00011 0.00080 3.12320 D81 -3.14080 0.00001 -0.00041 0.00007 -0.00033 -3.14113 D82 -0.00585 0.00000 -0.00030 -0.00003 -0.00033 -0.00618 D83 0.00218 0.00000 -0.00041 0.00010 -0.00031 0.00187 D84 3.13714 -0.00001 -0.00031 -0.00000 -0.00031 3.13683 D85 0.00481 -0.00001 -0.00008 -0.00016 -0.00024 0.00457 D86 3.13874 0.00000 0.00017 -0.00012 0.00005 3.13879 D87 -3.12291 -0.00001 -0.00062 -0.00001 -0.00064 -3.12355 D88 0.01102 -0.00000 -0.00038 0.00003 -0.00035 0.01067 D89 3.13751 0.00001 0.00009 0.00005 0.00013 3.13764 D90 -0.00148 0.00001 -0.00017 0.00015 -0.00001 -0.00150 D91 0.00355 0.00000 -0.00016 0.00000 -0.00015 0.00339 D92 -3.13544 -0.00000 -0.00041 0.00011 -0.00030 -3.13574 D93 -3.14042 -0.00001 -0.00013 0.00009 -0.00005 -3.14047 D94 0.00369 -0.00000 -0.00008 0.00003 -0.00006 0.00364 D95 -0.00143 -0.00000 0.00012 -0.00002 0.00010 -0.00133 D96 -3.14050 0.00000 0.00017 -0.00008 0.00009 -3.14042 D97 0.00106 -0.00000 0.00018 -0.00011 0.00006 0.00113 D98 -3.13385 0.00001 0.00007 -0.00001 0.00006 -3.13379 D99 3.14012 -0.00001 0.00013 -0.00005 0.00008 3.14020 D100 0.00521 0.00000 0.00002 0.00006 0.00007 0.00528 D101 3.13356 0.00000 -0.00001 0.00016 0.00015 3.13371 D102 -0.00926 0.00000 0.00005 0.00007 0.00012 -0.00914 D103 -0.00152 0.00000 0.00025 -0.00011 0.00013 -0.00139 D104 3.13884 0.00001 0.00032 -0.00021 0.00010 3.13895 D105 0.02894 -0.00002 -0.00035 -0.00002 -0.00037 0.02858 D106 -3.13405 0.00000 -0.00034 0.00018 -0.00016 -3.13421 D107 -3.11929 -0.00002 -0.00061 0.00026 -0.00035 -3.11963 D108 0.00091 0.00000 -0.00061 0.00046 -0.00014 0.00077 D109 3.14144 -0.00000 -0.00015 0.00010 -0.00005 3.14140 D110 -0.00092 -0.00001 0.00038 -0.00041 -0.00003 -0.00095 D111 0.00109 -0.00001 -0.00022 0.00020 -0.00002 0.00107 D112 -3.14127 -0.00001 0.00031 -0.00031 0.00000 -3.14127 D113 -3.13841 0.00000 -0.00013 0.00007 -0.00006 -3.13847 D114 -0.00098 0.00000 0.00032 -0.00029 0.00003 -0.00095 D115 0.00396 0.00001 -0.00066 0.00059 -0.00007 0.00389 D116 3.14139 0.00001 -0.00021 0.00022 0.00001 3.14140 D117 -0.00445 0.00000 0.00031 -0.00024 0.00007 -0.00439 D118 3.13440 0.00000 0.00051 -0.00038 0.00013 3.13454 D119 3.14136 0.00000 -0.00016 0.00013 -0.00002 3.14133 D120 -0.00298 0.00000 0.00005 -0.00001 0.00004 -0.00293 D121 3.12252 0.00002 0.00033 -0.00009 0.00024 3.12276 D122 0.00213 -0.00001 0.00033 -0.00029 0.00004 0.00218 D123 -0.01639 0.00001 0.00013 0.00005 0.00018 -0.01622 D124 -3.13678 -0.00001 0.00013 -0.00015 -0.00002 -3.13680 Item Value Threshold Converged? Maximum Force 0.000169 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.021226 0.000006 NO RMS Displacement 0.003862 0.000004 NO Predicted change in Energy=-1.276424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900991 8.110282 6.709778 2 9 0 -1.698829 11.029402 3.030066 3 9 0 2.325525 9.168844 -0.071217 4 8 0 1.177406 8.317223 4.494933 5 7 0 1.076257 11.287770 4.981346 6 7 0 2.362455 11.071934 5.324978 7 7 0 2.153605 13.028588 4.215783 8 7 0 -0.482199 7.324497 6.510949 9 7 0 3.577839 4.011257 12.023325 10 6 0 2.964521 12.143111 4.845600 11 6 0 0.972670 12.450984 4.318897 12 6 0 0.043810 10.314542 5.240653 13 6 0 0.062875 9.133791 4.240068 14 6 0 -1.258157 8.318013 4.395596 15 6 0 -1.259059 7.087082 3.488472 16 6 0 -1.429150 7.895729 5.824440 17 6 0 -2.168900 7.381578 8.074927 18 6 0 -0.877346 7.029752 7.795889 19 6 0 2.821085 4.521773 11.308509 20 6 0 0.068852 6.385464 8.711718 21 6 0 -0.205647 6.276474 10.079120 22 6 0 0.690248 5.664303 10.933406 23 6 0 1.889845 5.150922 10.429232 24 6 0 2.177344 5.256805 9.065648 25 6 0 1.271488 5.868620 8.219684 26 6 0 0.193342 9.629347 2.812193 27 6 0 1.223188 9.171457 1.996803 28 6 0 1.320962 9.627011 0.695147 29 6 0 0.427625 10.531862 0.153446 30 6 0 -0.602126 10.998598 0.958660 31 6 0 -0.697331 10.541167 2.257550 32 1 0 4.025179 12.292957 4.961676 33 1 0 0.032495 12.827667 3.952073 34 1 0 0.989200 7.852607 5.328538 35 1 0 -2.085687 8.972111 4.122715 36 1 0 -2.724414 7.242395 8.986031 37 1 0 -1.120728 6.683556 10.484787 38 1 0 0.471545 5.586720 11.988360 39 1 0 3.103637 4.858953 8.677332 40 1 0 1.487362 5.945572 7.164620 41 1 0 1.939322 8.465238 2.385035 42 1 0 0.539264 10.862891 -0.868108 43 1 0 -1.326617 11.711161 0.593427 44 1 0 -0.910881 10.831622 5.207214 45 1 0 0.194358 9.922271 6.243571 46 1 0 -0.407099 6.452219 3.724531 47 1 0 -2.173110 6.513536 3.629544 48 1 0 -1.194392 7.383351 2.443013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848375 0.000000 3 F 8.626640 5.410643 0.000000 4 O 4.645609 4.215979 4.784680 0.000000 5 N 5.376096 3.402257 5.619511 3.011805 0.000000 6 N 6.196202 4.665026 5.722066 3.111551 1.348693 7 N 7.480553 4.499324 5.771096 4.819527 2.185683 8 N 2.550988 5.227146 7.389847 2.793585 4.525041 9 N 9.327969 12.568862 13.207836 8.998895 10.430485 10 C 7.358199 5.126728 5.781839 4.237235 2.077396 11 C 6.289932 3.289208 5.645862 4.142569 1.342622 12 C 3.960927 2.904223 5.893625 2.414626 1.442345 13 C 3.991433 2.856755 4.869085 1.404961 2.493202 14 C 2.845610 3.067653 5.789569 2.437587 3.822570 15 C 3.757618 3.993172 5.463914 2.909050 5.032708 16 C 1.730945 4.207275 7.104730 2.956245 4.300444 17 C 1.711899 6.243254 9.473851 4.988943 5.946396 18 C 2.538172 6.275755 8.759307 4.095839 5.465248 19 C 8.171161 11.459123 12.301993 7.970693 9.426353 20 C 3.975264 7.547981 9.485764 4.768843 6.242046 21 C 4.688304 8.631864 10.853662 6.104149 7.262483 22 C 6.059607 9.846561 11.664376 6.980633 8.197524 23 C 6.748649 10.108550 11.251353 6.763797 8.246350 24 C 6.283465 9.207380 9.940237 5.590838 7.366576 25 C 4.971363 7.898646 8.985628 4.458507 6.316022 26 C 5.203232 2.363882 3.615566 2.349822 2.869691 27 C 6.351935 3.613554 2.343472 2.640543 3.661675 28 C 7.503408 4.066655 1.344016 4.021756 4.603205 29 C 7.741396 3.611688 2.347406 4.931055 4.929577 30 C 6.833923 2.344020 3.602747 4.781394 4.368363 31 C 5.530611 1.355785 4.055131 3.669665 3.334980 32 H 8.277829 6.171868 6.162703 4.912649 3.115594 33 H 6.201935 2.661078 5.901850 4.685042 2.126059 34 H 4.136158 4.753998 5.716258 0.972721 3.453760 35 H 2.846114 2.361353 6.089874 3.348910 4.012158 36 H 2.442485 7.132094 10.547362 6.045611 6.844535 37 H 4.410848 8.648321 11.379040 6.620320 7.504225 38 H 6.753205 10.704408 12.716220 8.006581 9.053501 39 H 7.106191 9.645192 9.783544 5.758686 7.687669 40 H 4.914315 7.286403 7.965509 3.584415 5.785738 41 H 6.500617 4.497460 2.584065 2.248131 3.930953 42 H 8.765647 4.498060 2.587578 5.970750 5.889397 43 H 7.270126 2.557449 4.499251 5.745493 5.020647 44 H 3.691060 2.323780 6.411006 3.345218 2.051294 45 H 3.616882 3.890567 6.707166 2.569104 2.058044 46 H 4.228518 4.806397 5.408789 2.565622 5.211763 47 H 3.545031 4.580105 6.401876 3.902325 5.931194 48 H 4.652547 3.727302 4.679653 3.272295 5.181068 6 7 8 9 10 6 N 0.000000 7 N 2.258855 0.000000 8 N 4.851997 6.689686 0.000000 9 N 9.808067 12.012427 7.605771 0.000000 10 C 1.318979 1.355848 6.154048 10.863837 0.000000 11 C 2.201244 1.318660 5.762169 11.720669 2.083187 12 C 2.440670 3.587148 3.291004 9.910873 3.468470 13 C 3.197108 4.420541 2.954243 9.958635 4.224005 14 C 4.642915 5.819103 2.462499 10.005861 5.715320 15 C 5.689215 6.890337 3.129736 10.281050 6.726355 16 C 4.971320 6.462983 1.301659 8.864831 6.188920 17 C 6.458648 8.091091 2.300923 7.744282 7.710562 18 C 5.739421 7.615107 1.376258 6.843332 7.043478 19 C 8.883558 11.095864 6.464019 1.159424 9.993727 20 C 6.220420 8.287986 2.455366 5.377415 7.515468 21 C 7.224504 9.248558 3.729166 4.819327 8.476858 22 C 7.968263 10.074748 4.867135 3.501238 9.176527 23 C 7.831677 10.036640 5.069908 2.586366 9.012358 24 C 6.916835 9.160915 4.227884 3.501518 8.114781 25 C 6.053430 8.250727 2.848645 4.820449 7.322571 26 C 3.619419 4.167437 4.410157 11.307639 4.258307 27 C 3.998311 4.546098 5.166926 11.519687 4.469744 28 C 4.960629 4.965772 6.509724 12.843589 5.124285 29 C 5.547971 5.071018 7.178635 13.904537 5.572097 30 C 5.278149 4.724803 6.658927 13.737607 5.398072 31 C 4.364988 4.260255 5.337101 12.501486 4.761657 32 H 2.094644 2.144831 6.884932 10.892821 1.077462 33 H 3.224311 2.146863 6.090783 12.467705 3.140666 34 H 3.499987 5.420778 1.960105 8.141081 4.748004 35 H 5.063661 5.868157 3.315036 10.913534 6.006863 36 H 7.344721 8.945969 3.340703 7.706088 8.574624 37 H 7.616696 9.501636 4.075526 5.620036 8.848527 38 H 8.835371 10.891449 5.825077 3.483155 10.011005 39 H 7.098504 9.356864 4.861105 3.484125 8.231675 40 H 5.516308 7.701209 2.491564 5.631935 6.780069 41 H 3.951856 4.921556 4.918152 10.743338 4.542264 42 H 6.459260 5.756934 8.247067 14.911971 6.337767 43 H 6.033692 5.193171 7.414373 14.628218 6.056518 44 H 3.284258 3.898803 3.766087 10.636040 4.107251 45 H 2.620341 4.195209 2.697712 8.932725 3.815790 46 H 5.619042 7.074402 2.920725 9.524075 6.709014 47 H 6.650176 7.842833 3.437925 10.478090 7.717911 48 H 5.878991 6.798566 4.130228 11.221746 6.761974 11 12 13 14 15 11 C 0.000000 12 C 2.505353 0.000000 13 C 3.440597 1.547807 0.000000 14 C 4.697224 2.528906 1.560387 0.000000 15 C 5.868701 3.896678 2.549789 1.529074 0.000000 16 C 5.365235 2.891553 2.503832 1.499719 2.477819 17 C 7.048127 4.640202 4.770453 3.904337 4.685095 18 C 6.700879 4.262348 4.237317 3.656040 4.324677 19 C 10.730503 8.836759 8.879262 8.879191 9.185933 20 C 7.543493 5.242764 5.248713 4.911680 5.434879 21 C 8.526028 6.307058 6.506219 6.130098 6.723348 22 C 9.481061 7.379027 7.565164 7.319933 7.826311 23 C 9.563906 7.549316 7.583325 7.506341 7.863744 24 C 8.702820 6.690535 6.541270 6.556145 6.801740 25 C 7.657215 5.490724 5.287668 5.198296 5.502062 26 C 3.292285 2.527700 1.517045 2.516666 3.004984 27 C 4.026186 3.635951 2.525863 3.555228 3.568087 28 C 4.607352 4.771314 3.793746 4.696663 4.572790 29 C 4.618559 5.106291 4.334527 5.073344 5.082696 30 C 3.985048 4.384134 3.832411 4.407770 4.704409 31 C 3.268861 3.082134 2.547351 3.134993 3.709637 32 H 3.123451 4.454576 5.118681 6.635831 7.562713 33 H 1.077210 2.824246 3.705211 4.711632 5.902318 34 H 4.707941 2.638676 1.919447 2.477417 3.004420 35 H 4.636226 2.754390 2.157830 1.089547 2.153813 36 H 7.910750 5.579338 5.819839 4.937505 5.691621 37 H 8.698490 6.483915 6.811834 6.306234 7.009308 38 H 10.304848 8.250261 8.531398 8.252387 8.803077 39 H 9.009766 7.136999 6.870937 7.023076 7.135961 40 H 7.119229 4.987323 4.554877 4.564410 4.728629 41 H 4.534358 3.894540 2.721977 3.779934 3.653289 42 H 5.441958 6.153302 5.413890 6.116675 6.039080 43 H 4.439954 5.042353 4.676699 5.096531 5.456001 44 H 2.638031 1.086243 2.183163 2.664123 4.134837 45 H 3.271777 1.087376 2.157084 2.845778 4.212041 46 H 6.184029 4.173666 2.770827 2.157734 1.088398 47 H 6.754585 4.685942 3.498300 2.163357 1.088277 48 H 5.822027 4.236958 2.806095 2.165696 1.088550 16 17 18 19 20 16 C 0.000000 17 C 2.424103 0.000000 18 C 2.222839 1.367390 0.000000 19 C 7.715121 6.598067 5.683912 0.000000 20 C 3.586263 2.530865 1.465994 4.217992 0.000000 21 C 4.713942 3.015361 2.496347 3.708299 1.398934 22 C 5.964281 4.392568 3.763750 2.446741 2.417045 23 C 6.305062 5.195382 4.256976 1.426942 2.791052 24 C 5.520521 4.938220 3.753233 2.446447 2.417618 25 C 4.140026 3.761153 2.478976 3.708920 1.398414 26 C 3.835563 6.191044 5.722018 10.255717 6.733696 27 C 4.828373 7.187039 6.529054 10.529991 7.361001 28 C 6.072075 8.466538 7.873934 11.872543 8.737322 29 C 6.523571 8.911571 8.507329 12.895164 9.516582 30 C 5.829887 8.135040 7.910448 12.680182 9.046608 31 C 4.500734 6.781622 6.560155 11.425070 7.714479 32 H 7.059015 8.495916 7.731031 10.105614 8.038271 33 H 5.474138 7.176626 7.015593 11.440335 8.009839 34 H 2.469048 4.211665 3.201391 7.085924 3.800718 35 H 2.117901 4.261068 4.327245 9.773308 5.691372 36 H 3.478536 1.076140 2.207559 6.599109 2.934606 37 H 4.825280 2.719067 2.721996 4.570526 2.155860 38 H 6.851136 5.050585 4.634507 2.667704 3.396548 39 H 6.156879 5.875897 4.619257 2.667700 3.397255 40 H 3.755694 4.032248 2.676899 4.580158 2.144572 41 H 4.847726 7.101175 6.266704 9.795755 6.917444 42 H 7.580825 9.971539 9.579383 13.917130 10.584976 43 H 6.475456 8.684905 8.601912 13.553735 9.809027 44 H 3.044510 4.659312 4.599628 9.537692 5.745410 45 H 2.630271 3.923516 3.453246 7.856123 4.314684 46 H 2.745528 4.784725 4.138916 8.465490 5.010291 47 H 2.698425 4.529343 4.393621 9.374199 5.556193 48 H 3.428074 5.715604 5.373903 10.144442 6.472111 21 22 23 24 25 21 C 0.000000 22 C 1.381009 0.000000 23 C 2.404275 1.398851 0.000000 24 C 2.783073 2.421988 1.397580 0.000000 25 C 2.409518 2.782781 2.404071 1.382225 0.000000 26 C 8.013063 9.051109 8.997427 7.884230 6.674311 27 C 8.703238 9.614938 9.365629 8.136552 7.045234 28 C 10.080455 10.996490 10.728999 9.481422 8.411100 29 C 10.817964 11.830876 11.691209 10.503098 9.355326 30 C 10.278056 11.385099 11.406006 10.315856 9.085680 31 C 8.922237 10.048863 10.125444 9.085066 7.826621 32 H 8.960256 9.524829 9.244592 8.352515 7.711649 33 H 8.973045 10.024242 10.214488 9.384401 8.256873 34 H 5.145861 6.024333 5.841862 4.702751 3.517758 35 H 6.802923 8.064299 8.377261 7.510626 6.139009 36 H 2.910675 4.235866 5.267682 5.289247 4.294390 37 H 1.080580 2.125975 3.378698 3.863528 3.393746 38 H 2.139988 1.080175 2.152295 3.400123 3.862938 39 H 3.863384 3.400427 2.151207 1.080321 2.141410 40 H 3.386752 3.862415 3.383956 2.136442 1.079669 41 H 8.281939 9.081853 8.700359 7.414937 6.421180 42 H 11.892515 12.896660 12.731087 11.523499 10.395522 43 H 10.989575 12.146909 12.252568 11.212269 9.952147 44 H 6.706876 7.877440 8.208769 7.450049 6.202347 45 H 5.306908 6.353798 6.569643 5.801976 4.636521 46 H 6.360209 7.334361 7.205716 6.052759 4.833699 47 H 6.747157 7.890907 8.037417 7.075100 5.774994 48 H 7.779005 8.865312 8.847370 7.729818 6.461030 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398627 1.382532 0.000000 29 C 2.817509 2.425198 1.382117 0.000000 30 C 2.437869 2.783515 2.376753 1.388019 0.000000 31 C 1.390088 2.373286 2.711142 2.385972 1.380370 32 H 5.137905 5.136670 5.711683 6.258028 6.253915 33 H 3.399184 4.313781 4.744672 4.456054 3.564935 34 H 3.181538 3.590902 4.972613 5.854515 5.614749 35 H 2.709871 3.938007 4.876717 4.950218 4.039660 36 H 7.233749 8.255553 9.528390 9.938335 9.113279 37 H 8.323050 9.150381 10.510129 11.132989 10.470704 38 H 10.031065 10.641735 12.024230 12.826595 12.332699 39 H 8.101007 8.170878 9.467184 10.582984 10.535929 40 H 5.847076 6.097741 7.445451 8.444740 8.271213 41 H 2.141508 1.078108 2.141916 3.396491 3.861530 42 H 3.896911 3.396530 2.140612 1.079638 2.158302 43 H 3.401051 3.862779 3.371009 2.159095 1.079828 44 H 2.898431 4.197278 5.175998 5.236604 4.263030 45 H 3.443859 4.433650 5.669340 6.125001 5.451895 46 H 3.359618 3.610698 4.716213 5.485699 5.325189 47 H 3.997053 4.611424 5.523853 5.915574 5.451366 48 H 2.665821 3.039921 3.796847 4.217366 3.952733 31 32 33 34 35 31 C 0.000000 32 H 5.716919 0.000000 33 H 2.938050 4.152920 0.000000 34 H 4.416300 5.391517 5.249873 0.000000 35 H 2.805051 7.005323 4.402401 3.487438 0.000000 36 H 7.762952 9.341339 8.008530 5.247908 5.201128 37 H 9.096585 9.404812 9.041923 5.692572 6.829684 38 H 10.981870 10.342931 10.826171 7.053753 8.936927 39 H 9.378086 8.361803 9.760143 4.964597 8.036895 40 H 7.069067 7.182114 7.733067 2.693723 5.583887 41 H 3.358224 5.063724 5.012223 3.153134 4.413292 42 H 3.376746 6.941403 5.229848 6.903816 5.947582 43 H 2.129364 6.932662 3.791342 6.532436 4.531496 44 H 2.971614 5.153686 2.539594 3.535471 2.452364 45 H 4.131163 4.683865 3.703848 2.398451 3.255678 46 H 4.353822 7.435713 6.394635 2.546287 3.053860 47 H 4.503566 8.578756 6.696041 3.831435 2.509073 48 H 3.202073 7.595513 5.781271 3.648908 2.477895 36 37 38 39 40 36 H 0.000000 37 H 2.265034 0.000000 38 H 4.687151 2.449308 0.000000 39 H 6.304147 4.943817 4.291906 0.000000 40 H 4.768474 4.286055 4.942583 2.466046 0.000000 41 H 8.174284 8.839925 10.132328 7.345333 5.421938 42 H 10.993801 12.211087 13.897170 11.564545 9.465920 43 H 9.610386 11.097667 13.060883 11.486053 9.183739 44 H 5.518234 6.715896 8.683549 7.989420 5.784158 45 H 4.818927 5.496057 7.202529 6.326474 4.281860 46 H 5.803249 6.801753 8.355355 6.276464 3.959783 47 H 5.433886 6.937634 8.816064 7.487447 5.120390 48 H 6.721006 8.072501 9.854789 7.982002 5.617168 41 42 43 44 45 41 H 0.000000 42 H 4.276897 0.000000 43 H 4.940873 2.517371 0.000000 44 H 4.657051 6.246074 4.715237 0.000000 45 H 4.478409 7.181902 6.118629 1.767062 0.000000 46 H 3.369301 6.437544 6.189168 4.650948 4.329962 47 H 4.719114 6.819292 6.078640 4.767403 4.904846 48 H 3.315721 5.106495 4.708332 4.428517 4.776922 46 47 48 46 H 0.000000 47 H 1.769626 0.000000 48 H 1.768933 1.767010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388250 0.0704192 0.0657856 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7462535700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.7064012177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-100285.chk" B after Tr= -0.005612 -0.000095 0.001213 Rot= 1.000000 0.000038 -0.000065 0.000136 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2184. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2384 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2370 1183. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56012931 A.U. after 8 cycles NFock= 8 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 -0.000065803 0.000004899 -0.000020432 2 9 0.000062744 -0.000048784 -0.000003022 3 9 0.000082182 -0.000042060 -0.000049877 4 8 0.000006899 -0.000121801 0.000048697 5 7 0.000122414 0.000277910 -0.000024229 6 7 0.000037457 -0.000109431 0.000052461 7 7 0.000065872 0.000156106 -0.000063128 8 7 -0.000065014 0.000032768 -0.000030114 9 7 0.000014950 -0.000042732 0.000006037 10 6 -0.000157286 -0.000100084 0.000018901 11 6 0.000026302 -0.000092390 0.000053173 12 6 -0.000027121 -0.000141295 0.000006726 13 6 -0.000116986 0.000130315 -0.000065695 14 6 -0.000042101 -0.000049463 -0.000051632 15 6 0.000045248 0.000012933 0.000011619 16 6 0.000187189 0.000023193 -0.000015612 17 6 0.000021252 0.000048339 -0.000053435 18 6 0.000033897 -0.000070173 0.000042274 19 6 -0.000004049 0.000036899 0.000014805 20 6 0.000025020 -0.000008037 -0.000018823 21 6 -0.000007686 0.000001734 -0.000085138 22 6 0.000102063 -0.000053389 0.000017589 23 6 -0.000053434 -0.000004867 -0.000011521 24 6 0.000034109 -0.000042178 0.000069554 25 6 -0.000095332 0.000069383 0.000029772 26 6 -0.000043101 -0.000032202 0.000016483 27 6 -0.000002663 0.000020460 -0.000054358 28 6 -0.000100332 0.000039984 0.000160674 29 6 -0.000007441 -0.000006717 -0.000031188 30 6 0.000023364 -0.000007583 -0.000038988 31 6 -0.000020209 0.000031545 0.000111792 32 1 -0.000007041 -0.000006638 -0.000013373 33 1 -0.000026752 -0.000030778 -0.000039584 34 1 0.000031831 0.000033705 0.000014470 35 1 0.000000989 0.000058640 0.000007413 36 1 0.000006235 0.000003643 -0.000019677 37 1 -0.000001371 0.000009692 -0.000002870 38 1 0.000014928 -0.000007669 -0.000019628 39 1 -0.000030704 -0.000000031 0.000014820 40 1 -0.000017086 -0.000001417 0.000009998 41 1 0.000014607 -0.000021400 -0.000026735 42 1 -0.000011036 0.000004302 0.000005278 43 1 0.000005049 0.000003882 0.000005006 44 1 0.000003502 0.000026427 0.000018624 45 1 0.000020640 0.000023437 -0.000005354 46 1 -0.000035134 -0.000014185 -0.000012487 47 1 -0.000042555 -0.000012706 -0.000008731 48 1 -0.000008503 0.000017814 0.000029464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277910 RMS 0.000057836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131816 RMS 0.000036294 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -8.27D-07 DEPred=-1.28D-06 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 3.5676D-01 5.2804D-02 Trust test= 6.48D-01 RLast= 1.76D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00380 0.00401 0.00774 0.00837 Eigenvalues --- 0.01079 0.01205 0.01386 0.01673 0.01764 Eigenvalues --- 0.01836 0.01837 0.01866 0.02066 0.02120 Eigenvalues --- 0.02127 0.02185 0.02191 0.02225 0.02227 Eigenvalues --- 0.02230 0.02244 0.02256 0.02261 0.02268 Eigenvalues --- 0.02281 0.02298 0.02302 0.02315 0.02317 Eigenvalues --- 0.02329 0.02396 0.02492 0.02556 0.02631 Eigenvalues --- 0.03419 0.03847 0.04536 0.04985 0.05105 Eigenvalues --- 0.05463 0.05637 0.05697 0.05927 0.06404 Eigenvalues --- 0.06949 0.07070 0.08131 0.09644 0.12739 Eigenvalues --- 0.15794 0.15869 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16013 0.16068 0.16115 0.16149 0.16970 Eigenvalues --- 0.18891 0.19477 0.20782 0.22002 0.22397 Eigenvalues --- 0.22448 0.22927 0.23424 0.23555 0.23803 Eigenvalues --- 0.24166 0.24555 0.24600 0.24993 0.25001 Eigenvalues --- 0.25004 0.25198 0.25363 0.26033 0.26658 Eigenvalues --- 0.27870 0.29135 0.29530 0.30122 0.31023 Eigenvalues --- 0.31164 0.33521 0.34857 0.34889 0.34976 Eigenvalues --- 0.35052 0.35106 0.35380 0.35518 0.35832 Eigenvalues --- 0.35950 0.35983 0.35995 0.36015 0.36041 Eigenvalues --- 0.36225 0.36309 0.36413 0.36484 0.37887 Eigenvalues --- 0.39159 0.40114 0.41283 0.42162 0.42919 Eigenvalues --- 0.43625 0.44109 0.45052 0.46096 0.46528 Eigenvalues --- 0.47285 0.47485 0.47498 0.47900 0.48110 Eigenvalues --- 0.48376 0.48877 0.49963 0.50221 0.53114 Eigenvalues --- 0.53269 0.53623 0.54583 0.56807 0.60188 Eigenvalues --- 0.64301 0.66735 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.95565832D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05371 -0.02409 -0.13331 0.12805 -0.03311 RFO-DIIS coefs: -0.04246 -0.04318 0.05822 0.00413 0.03202 Iteration 1 RMS(Cart)= 0.00202225 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27101 -0.00000 0.00020 -0.00010 0.00010 3.27112 R2 3.23502 -0.00002 -0.00010 0.00004 -0.00005 3.23497 R3 2.56206 -0.00007 -0.00011 0.00003 -0.00009 2.56197 R4 2.53982 0.00010 0.00007 0.00005 0.00013 2.53995 R5 2.65499 0.00009 0.00005 0.00010 0.00015 2.65514 R6 1.83818 -0.00001 -0.00002 -0.00001 -0.00003 1.83814 R7 2.54866 -0.00006 0.00015 -0.00018 -0.00003 2.54863 R8 2.53719 -0.00006 -0.00013 0.00004 -0.00009 2.53710 R9 2.72564 0.00009 0.00011 0.00008 0.00019 2.72583 R10 2.49251 -0.00003 -0.00002 -0.00002 -0.00004 2.49247 R11 2.56218 0.00006 0.00009 0.00002 0.00011 2.56229 R12 2.49191 0.00002 0.00020 -0.00013 0.00006 2.49197 R13 2.45978 -0.00001 -0.00003 0.00000 -0.00003 2.45975 R14 2.60075 0.00004 0.00006 0.00000 0.00006 2.60081 R15 2.19099 0.00003 0.00006 -0.00003 0.00003 2.19102 R16 2.03611 -0.00001 0.00005 -0.00007 -0.00002 2.03609 R17 2.03563 0.00003 0.00000 0.00005 0.00006 2.03569 R18 2.92493 0.00002 -0.00001 0.00010 0.00009 2.92502 R19 2.05270 0.00001 -0.00008 0.00009 0.00002 2.05272 R20 2.05484 -0.00001 -0.00007 0.00003 -0.00003 2.05481 R21 2.94870 -0.00007 0.00019 -0.00036 -0.00016 2.94854 R22 2.86680 -0.00011 0.00016 -0.00036 -0.00020 2.86660 R23 2.88953 -0.00000 -0.00001 0.00001 -0.00000 2.88953 R24 2.83406 -0.00008 0.00009 -0.00022 -0.00013 2.83393 R25 2.05895 0.00003 -0.00007 0.00012 0.00005 2.05900 R26 2.05677 -0.00002 0.00000 -0.00003 -0.00003 2.05675 R27 2.05655 0.00004 -0.00006 0.00013 0.00006 2.05661 R28 2.05706 -0.00002 0.00003 -0.00008 -0.00004 2.05702 R29 2.58399 0.00001 -0.00003 0.00002 -0.00002 2.58398 R30 2.03361 -0.00002 0.00004 -0.00006 -0.00003 2.03358 R31 2.77033 0.00004 -0.00006 0.00009 0.00003 2.77036 R32 2.69653 0.00002 -0.00013 0.00015 0.00002 2.69655 R33 2.64360 -0.00003 0.00010 -0.00013 -0.00004 2.64357 R34 2.64262 -0.00009 0.00015 -0.00025 -0.00010 2.64252 R35 2.60973 0.00008 -0.00004 0.00015 0.00011 2.60984 R36 2.04200 0.00000 -0.00003 0.00003 0.00001 2.04201 R37 2.64345 -0.00009 0.00015 -0.00025 -0.00010 2.64334 R38 2.04123 -0.00002 0.00000 -0.00004 -0.00004 2.04120 R39 2.64104 -0.00005 0.00011 -0.00015 -0.00004 2.64100 R40 2.61203 0.00008 -0.00007 0.00016 0.00009 2.61212 R41 2.04151 -0.00003 0.00002 -0.00007 -0.00005 2.04146 R42 2.04028 -0.00001 -0.00001 -0.00001 -0.00002 2.04026 R43 2.62876 -0.00000 0.00011 -0.00010 0.00001 2.62878 R44 2.62688 -0.00008 -0.00003 -0.00012 -0.00015 2.62673 R45 2.61261 -0.00008 0.00003 -0.00013 -0.00010 2.61251 R46 2.03733 0.00001 -0.00001 0.00003 0.00003 2.03735 R47 2.61182 0.00001 0.00007 -0.00003 0.00004 2.61187 R48 2.62298 -0.00001 -0.00006 0.00003 -0.00004 2.62294 R49 2.04022 -0.00000 0.00002 -0.00003 -0.00000 2.04022 R50 2.60852 0.00003 0.00006 -0.00001 0.00005 2.60857 R51 2.04058 -0.00000 -0.00001 0.00001 -0.00001 2.04057 A1 1.56228 -0.00004 0.00004 -0.00015 -0.00011 1.56216 A2 1.85415 0.00002 -0.00025 0.00037 0.00012 1.85428 A3 1.91552 0.00010 -0.00023 0.00039 0.00016 1.91568 A4 2.12805 -0.00006 0.00009 -0.00032 -0.00024 2.12781 A5 2.23708 -0.00004 0.00014 -0.00012 0.00002 2.23710 A6 1.78518 -0.00012 0.00050 -0.00071 -0.00022 1.78496 A7 1.78568 -0.00012 0.00033 -0.00055 -0.00022 1.78546 A8 1.95792 0.00000 -0.00015 0.00012 -0.00003 1.95789 A9 2.01109 0.00012 -0.00055 0.00079 0.00024 2.01133 A10 2.12132 -0.00006 0.00031 -0.00039 -0.00008 2.12125 A11 2.15074 -0.00007 0.00024 -0.00040 -0.00016 2.15058 A12 1.92728 0.00002 -0.00005 0.00008 0.00003 1.92731 A13 2.13923 -0.00004 -0.00022 -0.00002 -0.00023 2.13900 A14 2.21659 0.00002 0.00026 -0.00005 0.00021 2.21680 A15 1.97110 0.00003 -0.00032 0.00046 0.00014 1.97124 A16 1.87799 -0.00004 0.00025 -0.00035 -0.00010 1.87789 A17 1.88613 -0.00001 -0.00004 -0.00012 -0.00016 1.88597 A18 1.93271 -0.00001 0.00003 -0.00004 -0.00000 1.93271 A19 1.89583 0.00003 0.00024 -0.00005 0.00019 1.89602 A20 1.89843 -0.00000 -0.00016 0.00008 -0.00008 1.89835 A21 1.91333 0.00000 0.00003 0.00016 0.00018 1.91351 A22 1.92800 -0.00001 0.00007 -0.00003 0.00004 1.92804 A23 1.86750 0.00004 0.00013 0.00012 0.00025 1.86775 A24 1.90071 0.00004 -0.00002 -0.00005 -0.00007 1.90064 A25 1.93941 -0.00003 -0.00023 0.00018 -0.00005 1.93936 A26 1.91495 -0.00004 0.00003 -0.00037 -0.00034 1.91461 A27 1.94146 0.00006 -0.00009 0.00036 0.00027 1.94173 A28 1.91633 -0.00003 0.00010 -0.00021 -0.00011 1.91623 A29 1.87988 -0.00003 0.00008 -0.00036 -0.00028 1.87961 A30 1.91609 -0.00001 0.00019 -0.00005 0.00014 1.91624 A31 1.91161 -0.00001 -0.00018 0.00019 0.00001 1.91162 A32 1.89764 0.00002 -0.00012 0.00006 -0.00006 1.89759 A33 1.91818 0.00005 0.00008 0.00014 0.00023 1.91840 A34 1.92608 0.00001 -0.00017 0.00016 -0.00001 1.92607 A35 1.92904 -0.00004 0.00004 -0.00022 -0.00018 1.92887 A36 1.89856 -0.00002 0.00003 -0.00004 -0.00001 1.89854 A37 1.89711 0.00000 0.00009 -0.00002 0.00007 1.89718 A38 1.89424 0.00000 -0.00008 -0.00002 -0.00009 1.89414 A39 1.98584 0.00003 0.00000 0.00007 0.00008 1.98592 A40 2.15239 -0.00013 -0.00029 -0.00026 -0.00055 2.15184 A41 2.14493 0.00010 0.00028 0.00018 0.00046 2.14539 A42 1.92914 0.00007 -0.00010 0.00025 0.00015 1.92929 A43 2.10534 -0.00004 0.00012 -0.00013 -0.00002 2.10532 A44 2.24859 -0.00003 -0.00003 -0.00012 -0.00014 2.24845 A45 1.98954 -0.00006 0.00020 -0.00029 -0.00009 1.98945 A46 2.08527 0.00009 -0.00002 0.00026 0.00024 2.08550 A47 2.20835 -0.00003 -0.00018 0.00003 -0.00015 2.20820 A48 2.11557 0.00000 -0.00012 0.00009 -0.00003 2.11554 A49 2.09174 0.00005 -0.00004 0.00015 0.00011 2.09185 A50 2.07587 -0.00005 0.00016 -0.00024 -0.00008 2.07579 A51 2.10819 0.00003 -0.00009 0.00013 0.00005 2.10823 A52 2.09876 -0.00002 0.00005 -0.00015 -0.00009 2.09866 A53 2.07617 -0.00001 0.00003 0.00001 0.00004 2.07621 A54 2.08984 0.00001 -0.00012 0.00012 0.00000 2.08985 A55 2.09976 0.00001 -0.00009 0.00012 0.00003 2.09979 A56 2.09356 -0.00002 0.00021 -0.00024 -0.00003 2.09352 A57 2.09368 0.00001 -0.00013 0.00014 0.00002 2.09369 A58 2.09481 0.00002 -0.00011 0.00013 0.00002 2.09483 A59 2.09469 -0.00003 0.00024 -0.00027 -0.00004 2.09466 A60 2.08962 0.00002 -0.00017 0.00017 0.00001 2.08963 A61 2.09345 -0.00002 0.00020 -0.00022 -0.00002 2.09343 A62 2.10011 -0.00000 -0.00004 0.00005 0.00001 2.10012 A63 2.10814 0.00003 -0.00003 0.00008 0.00005 2.10820 A64 2.08225 -0.00002 0.00008 -0.00016 -0.00008 2.08216 A65 2.09277 -0.00000 -0.00006 0.00008 0.00003 2.09280 A66 2.10348 0.00009 0.00020 0.00013 0.00033 2.10381 A67 2.13496 -0.00012 -0.00006 -0.00031 -0.00037 2.13460 A68 2.04472 0.00003 -0.00014 0.00018 0.00004 2.04476 A69 2.08951 -0.00002 0.00007 -0.00014 -0.00007 2.08944 A70 2.09013 0.00004 0.00004 0.00015 0.00018 2.09031 A71 2.10355 -0.00002 -0.00011 -0.00001 -0.00012 2.10343 A72 2.06847 -0.00003 -0.00001 -0.00007 -0.00008 2.06838 A73 2.07465 0.00000 0.00003 -0.00002 0.00001 2.07465 A74 2.14007 0.00003 -0.00002 0.00010 0.00008 2.14015 A75 2.06269 -0.00002 -0.00001 -0.00004 -0.00005 2.06264 A76 2.09989 0.00002 0.00003 0.00004 0.00007 2.09996 A77 2.12060 -0.00000 -0.00002 -0.00000 -0.00002 2.12058 A78 2.07786 -0.00001 -0.00002 -0.00001 -0.00003 2.07783 A79 2.12167 0.00001 -0.00002 0.00004 0.00002 2.12169 A80 2.08365 0.00000 0.00004 -0.00003 0.00001 2.08366 A81 2.07392 -0.00005 -0.00009 -0.00010 -0.00019 2.07373 A82 2.05756 0.00006 -0.00004 0.00020 0.00016 2.05773 A83 2.15151 -0.00001 0.00012 -0.00009 0.00003 2.15155 A84 3.14129 0.00002 0.00138 -0.00084 0.00054 3.14183 A85 3.14083 0.00004 -0.00051 0.00181 0.00130 3.14213 D1 0.00035 0.00000 0.00024 -0.00029 -0.00006 0.00030 D2 3.13474 -0.00002 -0.00000 -0.00093 -0.00093 3.13380 D3 0.00557 -0.00001 -0.00016 0.00019 0.00003 0.00560 D4 -3.12086 0.00000 0.00014 0.00020 0.00035 -3.12051 D5 1.24912 -0.00001 -0.00140 -0.00027 -0.00167 1.24745 D6 -0.84551 -0.00005 -0.00143 -0.00029 -0.00173 -0.84723 D7 -2.92919 -0.00002 -0.00158 0.00010 -0.00148 -2.93067 D8 0.00614 0.00001 0.00000 0.00025 0.00025 0.00639 D9 3.07704 -0.00001 -0.00005 -0.00042 -0.00047 3.07657 D10 -0.00780 -0.00001 0.00000 -0.00031 -0.00031 -0.00811 D11 -3.13622 -0.00003 0.00028 -0.00121 -0.00093 -3.13715 D12 -3.07306 0.00001 0.00006 0.00041 0.00048 -3.07258 D13 0.08170 -0.00001 0.00034 -0.00048 -0.00014 0.08156 D14 -1.34471 -0.00003 -0.00186 0.00012 -0.00174 -1.34644 D15 2.80012 -0.00002 -0.00187 0.00012 -0.00175 2.79836 D16 0.75290 0.00001 -0.00179 0.00027 -0.00152 0.75137 D17 1.71222 -0.00005 -0.00194 -0.00065 -0.00260 1.70963 D18 -0.42614 -0.00003 -0.00195 -0.00066 -0.00261 -0.42875 D19 -2.47336 -0.00001 -0.00187 -0.00051 -0.00238 -2.47574 D20 -0.00273 -0.00000 0.00000 -0.00012 -0.00011 -0.00285 D21 3.13049 0.00000 -0.00004 0.00013 0.00009 3.13057 D22 -0.00172 -0.00000 -0.00000 -0.00006 -0.00006 -0.00178 D23 -3.13478 -0.00001 0.00004 -0.00031 -0.00027 -3.13505 D24 0.00562 0.00001 0.00000 0.00022 0.00022 0.00584 D25 3.13331 0.00003 -0.00030 0.00116 0.00087 3.13418 D26 -0.00620 -0.00000 -0.00024 0.00031 0.00007 -0.00613 D27 -3.14062 0.00002 0.00000 0.00094 0.00095 -3.13967 D28 0.01074 -0.00001 0.00011 -0.00016 -0.00005 0.01069 D29 -3.13845 -0.00000 -0.00003 -0.00016 -0.00019 -3.13864 D30 1.24948 0.00004 0.00142 0.00019 0.00161 1.25109 D31 -2.92249 0.00005 0.00151 0.00022 0.00173 -2.92076 D32 -0.81117 0.00000 0.00138 -0.00016 0.00122 -0.80994 D33 -2.92622 0.00001 0.00154 0.00004 0.00157 -2.92465 D34 -0.81501 0.00002 0.00163 0.00006 0.00169 -0.81331 D35 1.29631 -0.00003 0.00150 -0.00031 0.00119 1.29750 D36 -0.84255 0.00002 0.00150 0.00009 0.00159 -0.84096 D37 1.26866 0.00003 0.00160 0.00011 0.00171 1.27037 D38 -2.90320 -0.00002 0.00147 -0.00027 0.00121 -2.90200 D39 -0.97996 -0.00001 -0.00108 0.00015 -0.00093 -0.98088 D40 1.14455 -0.00001 -0.00082 0.00018 -0.00064 1.14391 D41 -3.07498 -0.00002 -0.00086 -0.00007 -0.00093 -3.07591 D42 -3.08215 -0.00003 -0.00114 0.00001 -0.00113 -3.08329 D43 -0.95765 -0.00003 -0.00089 0.00004 -0.00085 -0.95850 D44 1.10601 -0.00004 -0.00092 -0.00021 -0.00113 1.10487 D45 1.07479 0.00000 -0.00086 0.00005 -0.00081 1.07398 D46 -3.08389 0.00000 -0.00061 0.00008 -0.00053 -3.08442 D47 -1.02023 -0.00000 -0.00064 -0.00017 -0.00081 -1.02105 D48 0.08627 -0.00001 0.00037 -0.00028 0.00009 0.08636 D49 -3.06216 -0.00000 0.00010 -0.00001 0.00009 -3.06207 D50 2.17445 0.00001 0.00035 0.00009 0.00044 2.17488 D51 -0.97398 0.00001 0.00008 0.00036 0.00043 -0.97355 D52 -2.00581 0.00001 0.00019 -0.00010 0.00009 -2.00572 D53 1.12894 0.00002 -0.00008 0.00017 0.00009 1.12903 D54 1.01899 0.00000 0.00054 0.00043 0.00097 1.01996 D55 3.11282 0.00002 0.00052 0.00057 0.00109 3.11391 D56 -1.07493 -0.00000 0.00035 0.00050 0.00085 -1.07408 D57 -1.10566 0.00001 0.00034 0.00049 0.00083 -1.10483 D58 0.98818 0.00002 0.00032 0.00063 0.00095 0.98913 D59 3.08361 0.00001 0.00015 0.00056 0.00071 3.08432 D60 3.09511 -0.00000 0.00047 0.00033 0.00081 3.09592 D61 -1.09424 0.00001 0.00045 0.00047 0.00092 -1.09332 D62 1.00119 -0.00001 0.00028 0.00040 0.00068 1.00188 D63 2.29347 -0.00001 0.00127 0.00056 0.00183 2.29530 D64 -0.85598 -0.00003 0.00101 -0.00014 0.00087 -0.85511 D65 -1.85011 0.00003 0.00135 0.00084 0.00219 -1.84793 D66 1.28362 0.00001 0.00109 0.00014 0.00123 1.28485 D67 0.24084 0.00003 0.00118 0.00107 0.00226 0.24310 D68 -2.90861 0.00001 0.00092 0.00038 0.00130 -2.90731 D69 -0.01028 0.00001 0.00007 -0.00006 0.00000 -0.01028 D70 3.13954 0.00000 0.00022 -0.00006 0.00015 3.13969 D71 3.11456 -0.00000 -0.00027 -0.00007 -0.00034 3.11421 D72 -0.01880 -0.00001 -0.00012 -0.00008 -0.00020 -0.01900 D73 2.94796 0.00001 -0.00183 0.00053 -0.00130 2.94666 D74 -0.19219 0.00000 -0.00190 0.00040 -0.00151 -0.19369 D75 -0.20227 0.00001 -0.00198 0.00053 -0.00145 -0.20372 D76 2.94077 0.00001 -0.00206 0.00040 -0.00166 2.93911 D77 3.13828 -0.00001 -0.00021 -0.00019 -0.00040 3.13788 D78 -0.01696 -0.00001 -0.00021 -0.00029 -0.00050 -0.01746 D79 -0.00475 -0.00000 -0.00014 -0.00005 -0.00019 -0.00494 D80 3.12320 -0.00000 -0.00014 -0.00016 -0.00030 3.12290 D81 -3.14113 0.00001 0.00017 0.00030 0.00047 -3.14066 D82 -0.00618 0.00000 0.00010 0.00010 0.00020 -0.00598 D83 0.00187 0.00001 0.00009 0.00017 0.00027 0.00214 D84 3.13683 -0.00000 0.00003 -0.00003 -0.00000 3.13682 D85 0.00457 -0.00000 0.00008 -0.00009 -0.00001 0.00456 D86 3.13879 0.00000 0.00008 -0.00005 0.00003 3.13882 D87 -3.12355 -0.00000 0.00008 0.00002 0.00010 -3.12345 D88 0.01067 0.00000 0.00008 0.00006 0.00013 0.01080 D89 3.13764 0.00000 0.00005 0.00002 0.00007 3.13771 D90 -0.00150 0.00000 0.00002 0.00011 0.00013 -0.00136 D91 0.00339 -0.00000 0.00006 -0.00002 0.00003 0.00343 D92 -3.13574 0.00000 0.00003 0.00007 0.00010 -3.13565 D93 -3.14047 0.00000 -0.00009 0.00010 0.00001 -3.14046 D94 0.00364 0.00000 0.00000 0.00007 0.00007 0.00371 D95 -0.00133 0.00000 -0.00006 0.00001 -0.00006 -0.00139 D96 -3.14042 0.00000 0.00003 -0.00002 0.00001 -3.14041 D97 0.00113 -0.00000 0.00000 -0.00015 -0.00015 0.00098 D98 -3.13379 0.00000 0.00007 0.00006 0.00013 -3.13366 D99 3.14020 -0.00001 -0.00009 -0.00012 -0.00021 3.13999 D100 0.00528 0.00000 -0.00003 0.00009 0.00006 0.00534 D101 3.13371 0.00000 -0.00016 0.00020 0.00004 3.13375 D102 -0.00914 0.00001 0.00009 0.00004 0.00013 -0.00901 D103 -0.00139 -0.00000 0.00009 -0.00005 0.00004 -0.00135 D104 3.13895 0.00000 0.00035 -0.00021 0.00013 3.13908 D105 0.02858 -0.00001 0.00034 -0.00040 -0.00006 0.02852 D106 -3.13421 0.00000 0.00009 0.00007 0.00016 -3.13404 D107 -3.11963 -0.00000 0.00008 -0.00014 -0.00006 -3.11969 D108 0.00077 0.00001 -0.00017 0.00033 0.00016 0.00093 D109 3.14140 -0.00000 -0.00007 -0.00002 -0.00009 3.14130 D110 -0.00095 -0.00001 0.00004 -0.00029 -0.00026 -0.00121 D111 0.00107 -0.00000 -0.00033 0.00014 -0.00019 0.00089 D112 -3.14127 -0.00001 -0.00022 -0.00013 -0.00035 3.14156 D113 -3.13847 0.00000 0.00001 0.00009 0.00010 -3.13836 D114 -0.00095 -0.00000 0.00016 -0.00013 0.00002 -0.00092 D115 0.00389 0.00001 -0.00010 0.00036 0.00026 0.00415 D116 3.14140 0.00001 0.00005 0.00014 0.00019 3.14159 D117 -0.00439 -0.00000 0.00002 -0.00008 -0.00006 -0.00444 D118 3.13454 -0.00000 0.00009 -0.00018 -0.00009 3.13444 D119 3.14133 0.00000 -0.00012 0.00014 0.00002 3.14135 D120 -0.00293 -0.00000 -0.00006 0.00004 -0.00001 -0.00295 D121 3.12276 0.00000 -0.00013 0.00019 0.00006 3.12283 D122 0.00218 -0.00001 0.00011 -0.00027 -0.00015 0.00202 D123 -0.01622 0.00000 -0.00020 0.00029 0.00009 -0.01612 D124 -3.13680 -0.00001 0.00005 -0.00017 -0.00012 -3.13693 Item Value Threshold Converged? Maximum Force 0.000132 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.009776 0.000006 NO RMS Displacement 0.002022 0.000004 NO Predicted change in Energy=-9.492554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900410 8.108949 6.709333 2 9 0 -1.697490 11.029453 3.031824 3 9 0 2.324638 9.168412 -0.071934 4 8 0 1.178445 8.317336 4.495619 5 7 0 1.076339 11.289532 4.980137 6 7 0 2.362683 11.075602 5.324342 7 7 0 2.151830 13.030005 4.211156 8 7 0 -0.480745 7.325252 6.511611 9 7 0 3.575484 4.007344 12.024630 10 6 0 2.963510 12.146528 4.842915 11 6 0 0.971548 12.451158 4.315196 12 6 0 0.045057 10.315283 5.240808 13 6 0 0.064056 9.134176 4.240568 14 6 0 -1.257138 8.318842 4.396181 15 6 0 -1.259277 7.088367 3.488440 16 6 0 -1.427707 7.896179 5.824890 17 6 0 -2.168604 7.379803 8.074363 18 6 0 -0.876564 7.029197 7.796079 19 6 0 2.819457 4.519511 11.310203 20 6 0 0.069229 6.384812 8.712287 21 6 0 -0.205755 6.276046 10.079589 22 6 0 0.689511 5.663369 10.934268 23 6 0 1.888928 5.149245 10.430576 24 6 0 2.176997 5.255017 9.067127 25 6 0 1.271797 5.867426 8.220810 26 6 0 0.194172 9.629324 2.812630 27 6 0 1.223456 9.171203 1.996646 28 6 0 1.320493 9.626752 0.694991 29 6 0 0.426853 10.531573 0.153680 30 6 0 -0.602295 10.998512 0.959512 31 6 0 -0.696632 10.541236 2.258548 32 1 0 4.024001 12.297718 4.958701 33 1 0 0.030966 12.825467 3.946900 34 1 0 0.990906 7.854063 5.330101 35 1 0 -2.084373 8.973654 4.124011 36 1 0 -2.724683 7.239191 8.984886 37 1 0 -1.120705 6.683807 10.484880 38 1 0 0.470408 5.585949 11.989130 39 1 0 3.103155 4.856587 8.679161 40 1 0 1.488041 5.944203 7.165818 41 1 0 1.939718 8.464765 2.384279 42 1 0 0.537826 10.862476 -0.867986 43 1 0 -1.326955 11.711113 0.594703 44 1 0 -0.910135 10.831512 5.208250 45 1 0 0.197065 9.923684 6.243749 46 1 0 -0.408172 6.452260 3.724165 47 1 0 -2.174098 6.515853 3.628977 48 1 0 -1.194191 7.385268 2.443209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847724 0.000000 3 F 8.626074 5.410572 0.000000 4 O 4.645537 4.215362 4.785459 0.000000 5 N 5.377802 3.399660 5.619681 3.013161 0.000000 6 N 6.198337 4.662915 5.723514 3.114039 1.348676 7 N 7.482166 4.495587 5.769456 4.820545 2.185694 8 N 2.551089 5.225945 7.389890 2.793093 4.526085 9 N 9.328063 12.569202 13.210908 9.000435 10.435559 10 C 7.360102 5.123752 5.782134 4.239078 2.077183 11 C 6.291162 3.285126 5.643951 4.142927 1.342573 12 C 3.962354 2.902778 5.893812 2.414885 1.442447 13 C 3.991734 2.855903 4.869196 1.405042 2.493440 14 C 2.845183 3.066397 5.789208 2.437613 3.822449 15 C 3.756202 3.991577 5.463267 2.909856 5.032897 16 C 1.731000 4.206116 7.104309 2.955734 4.301012 17 C 1.711871 6.242523 9.473673 4.988899 5.948939 18 C 2.538274 6.274878 8.759541 4.095779 5.467524 19 C 8.171227 11.459220 12.304883 7.972136 9.430874 20 C 3.975327 7.547294 9.486718 4.769203 6.244957 21 C 4.688212 8.630826 10.854588 6.104392 7.265206 22 C 6.059577 9.845875 11.665995 6.981318 8.200916 23 C 6.748723 10.108451 11.253721 6.765006 8.250498 24 C 6.283644 9.207640 9.942780 5.592279 7.370910 25 C 4.971549 7.898656 8.987467 4.459576 6.319763 26 C 5.203102 2.363640 3.615526 2.350012 2.869250 27 C 6.351697 3.613393 2.343423 2.641208 3.661991 28 C 7.502802 4.066519 1.344082 4.022377 4.602925 29 C 7.740566 3.611707 2.347487 4.931548 4.928592 30 C 6.833106 2.344117 3.602788 4.781610 4.366683 31 C 5.530112 1.355739 4.055103 3.669623 3.333230 32 H 8.279973 6.169020 6.163414 4.914781 3.115383 33 H 6.202381 2.655294 5.897966 4.684127 2.125906 34 H 4.136374 4.753173 5.717371 0.972704 3.454305 35 H 2.845613 2.359844 6.089602 3.348855 4.010778 36 H 2.442438 7.131631 10.547204 6.045687 6.847704 37 H 4.410571 8.646697 11.379366 6.620103 7.506125 38 H 6.753089 10.703497 12.717762 8.007153 9.056710 39 H 7.106397 9.645874 9.786704 5.760496 7.692435 40 H 4.914571 7.286788 7.967463 3.585746 5.789581 41 H 6.500733 4.497357 2.583846 2.249228 3.932329 42 H 8.764652 4.498114 2.587711 5.971297 5.888371 43 H 7.269116 2.557639 4.499318 5.745598 5.018524 44 H 3.691448 2.322916 6.411708 3.345309 2.051315 45 H 3.619997 3.889540 6.707074 2.568934 2.058004 46 H 4.226949 4.805453 5.408890 2.567295 5.213487 47 H 3.543173 4.577808 6.400893 3.903326 5.931187 48 H 4.651312 3.725569 4.678429 3.272696 5.180211 6 7 8 9 10 6 N 0.000000 7 N 2.259056 0.000000 8 N 4.853846 6.690796 0.000000 9 N 9.814531 12.020216 7.606240 0.000000 10 C 1.318956 1.355904 6.155659 10.871884 0.000000 11 C 2.201315 1.318694 5.762665 11.726630 2.083075 12 C 2.440585 3.587254 3.291154 9.913338 3.468306 13 C 3.198030 4.420086 2.954090 9.960229 4.224207 14 C 4.643740 5.818106 2.462733 10.006822 5.715297 15 C 5.690973 6.889197 3.130782 10.282712 6.726925 16 C 4.972559 6.463235 1.301645 8.865198 6.189712 17 C 6.461743 8.094153 2.300878 7.744200 7.713788 18 C 5.742439 7.617910 1.376292 6.843462 7.046590 19 C 8.889404 11.102734 6.464518 1.159439 10.000897 20 C 6.224276 8.291924 2.455579 5.377528 7.519725 21 C 7.228070 9.252712 3.729198 4.819540 8.481129 22 C 7.972644 10.079977 4.867365 3.501450 9.181884 23 C 7.837077 10.042743 5.070369 2.586391 9.018794 24 C 6.922581 9.166871 4.228489 3.501325 8.121298 25 C 6.058437 8.255563 2.849214 4.820366 7.327973 26 C 3.619787 4.165686 4.409844 11.309327 4.257653 27 C 3.999767 4.544919 5.166889 11.522063 4.470078 28 C 4.961473 4.963534 6.509564 12.846145 5.123870 29 C 5.547896 5.067625 7.178267 13.906793 5.570605 30 C 5.277194 4.720737 6.658334 13.739254 5.395713 31 C 4.363949 4.256805 5.336451 12.502763 4.759471 32 H 2.094573 2.144782 6.886921 10.902239 1.077453 33 H 3.224326 2.147029 6.090317 12.472876 3.140640 34 H 3.501445 5.421269 1.959940 8.142113 4.749081 35 H 5.063131 5.865748 3.315040 10.914119 6.005421 36 H 7.348397 8.949995 3.340622 7.705647 8.578661 37 H 7.619253 9.504911 4.075275 5.620363 8.851774 38 H 8.839480 10.896698 5.825211 3.483497 10.016244 39 H 7.104876 9.363379 4.861781 3.483744 8.238903 40 H 5.521530 7.705793 2.492268 5.631776 6.785405 41 H 3.954661 4.921777 4.918537 10.746195 4.544053 42 H 6.459137 5.753336 8.246690 14.914414 6.336176 43 H 6.032146 5.188463 7.413613 14.629600 6.053510 44 H 3.283961 3.899128 3.765234 10.637344 4.107050 45 H 2.619567 4.195447 2.698708 8.935065 3.815310 46 H 5.622589 7.075133 2.921856 9.526009 6.711523 47 H 6.651914 7.841350 3.439789 10.480329 7.718365 48 H 5.879698 6.795922 4.130920 11.223359 6.761262 11 12 13 14 15 11 C 0.000000 12 C 2.505415 0.000000 13 C 3.439693 1.547855 0.000000 14 C 4.695704 2.528811 1.560300 0.000000 15 C 5.866825 3.896802 2.549949 1.529074 0.000000 16 C 5.365020 2.891756 2.503611 1.499650 2.477888 17 C 7.050570 4.641808 4.770805 3.904048 4.684283 18 C 6.702964 4.263468 4.237613 3.656136 4.325012 19 C 10.735731 8.838882 8.880715 8.880160 9.187768 20 C 7.546466 5.244078 5.249314 4.912076 5.435853 21 C 8.529143 6.308102 6.506602 6.130216 6.724063 22 C 9.485027 7.380455 7.565931 7.320353 7.827436 23 C 9.568563 7.551259 7.584592 7.507197 7.865408 24 C 8.707376 6.692696 6.542787 6.557289 6.803742 25 C 7.660907 5.492608 5.288915 5.199302 5.503850 26 C 3.290102 2.527612 1.516941 2.516207 3.004279 27 C 4.024579 3.636224 2.526017 3.554944 3.567578 28 C 4.604879 4.771295 3.793729 4.696127 4.571867 29 C 4.615161 5.106018 4.334397 5.072555 5.081272 30 C 3.980926 4.383532 3.832114 4.406829 4.702800 31 C 3.265031 3.081401 2.546933 3.134115 3.708302 32 H 3.123317 4.454394 5.119070 6.636137 7.563863 33 H 1.077239 2.824078 3.703102 4.708581 5.898239 34 H 4.707833 2.638221 1.919589 2.478292 3.006881 35 H 4.633384 2.753484 2.157568 1.089575 2.153843 36 H 7.914085 5.581391 5.820359 4.937160 5.690438 37 H 8.700855 6.484360 6.811710 6.305887 7.009497 38 H 10.308807 8.251508 8.532013 8.252636 8.804023 39 H 9.014735 7.139440 6.872772 7.024477 7.138294 40 H 7.122730 4.989410 4.556396 4.565721 4.730748 41 H 4.533996 3.895371 2.722504 3.780070 3.653384 42 H 5.438511 6.153016 5.413761 6.115834 6.037543 43 H 4.435409 5.041532 4.676307 5.095451 5.454180 44 H 2.638471 1.086252 2.183210 2.663340 4.134100 45 H 3.272196 1.087358 2.157255 2.846706 4.213275 46 H 6.183828 4.174754 2.771704 2.157887 1.088384 47 H 6.752320 4.685970 3.498426 2.163373 1.088311 48 H 5.818763 4.236423 2.805773 2.165553 1.088528 16 17 18 19 20 16 C 0.000000 17 C 2.423984 0.000000 18 C 2.222836 1.367382 0.000000 19 C 7.715500 6.597930 5.684027 0.000000 20 C 3.586377 2.530780 1.466012 4.218089 0.000000 21 C 4.713858 3.015292 2.496325 3.708333 1.398915 22 C 5.964377 4.392496 3.763816 2.446714 2.417112 23 C 6.305399 5.195257 4.257082 1.426952 2.791138 24 C 5.521025 4.938071 3.753334 2.446449 2.417651 25 C 4.140482 3.760996 2.479025 3.708972 1.398360 26 C 3.835101 6.191033 5.722054 10.257244 6.734123 27 C 4.828023 7.187059 6.529295 10.532227 7.361796 28 C 6.071520 8.466269 7.873995 11.874911 8.738012 29 C 6.522831 8.911076 8.507162 12.897188 9.516999 30 C 5.829038 8.134463 7.910078 12.681586 9.046694 31 C 4.499955 6.781229 6.559805 11.426133 7.714476 32 H 7.060095 8.499505 7.734569 10.114000 8.043139 33 H 5.472884 7.178392 7.016875 11.444772 8.012016 34 H 2.469065 4.211698 3.201390 7.086921 3.800969 35 H 2.117818 4.260603 4.327100 9.773858 5.691430 36 H 3.478412 1.076126 2.207465 6.598579 2.934317 37 H 4.824894 2.719025 2.721865 4.570581 2.155789 38 H 6.851121 5.050515 4.634542 2.667633 3.396591 39 H 6.157490 5.875699 4.619333 2.667675 3.397246 40 H 3.756313 4.032054 2.676902 4.580212 2.144465 41 H 4.847747 7.101585 6.267366 9.798525 6.918715 42 H 7.580029 9.970927 9.579173 13.919315 10.585399 43 H 6.474468 8.684120 8.601338 13.554845 9.808873 44 H 3.043733 4.659683 4.599520 9.538608 5.745482 45 H 2.631749 3.926687 3.455498 7.858180 4.316670 46 H 2.745433 4.783689 4.139171 8.467649 5.011369 47 H 2.698969 4.528564 4.394525 9.376684 5.557852 48 H 3.428021 5.714840 5.374094 10.146207 6.472903 21 22 23 24 25 21 C 0.000000 22 C 1.381068 0.000000 23 C 2.404282 1.398797 0.000000 24 C 2.783000 2.421896 1.397556 0.000000 25 C 2.409397 2.782724 2.404101 1.382275 0.000000 26 C 8.013308 9.051804 8.998689 7.885739 6.675444 27 C 8.703938 9.616188 9.367506 8.138639 7.046807 28 C 10.081039 10.997697 10.730927 9.483581 8.412660 29 C 10.818197 11.831715 11.692806 10.504979 9.356644 30 C 10.277876 11.385441 11.407066 10.317248 9.086622 31 C 8.921967 10.049035 10.126240 9.086176 7.827374 32 H 8.965203 9.531044 9.252060 8.360037 7.717812 33 H 8.975568 10.027594 10.218339 9.387965 8.259558 34 H 5.145850 6.024671 5.842716 4.703957 3.518782 35 H 6.802588 8.064243 8.377708 7.511453 6.139731 36 H 2.910502 4.235567 5.267192 5.288684 4.293880 37 H 1.080585 2.126059 3.378717 3.863458 3.393606 38 H 2.140041 1.080155 2.152209 3.400010 3.862861 39 H 3.863282 3.400307 2.151151 1.080293 2.141437 40 H 3.386610 3.862348 3.383979 2.136496 1.079659 41 H 8.283196 9.083675 8.702766 7.417495 6.423191 42 H 11.892756 12.897555 12.732792 11.525491 10.396896 43 H 10.989091 12.146932 12.253343 11.213422 9.952874 44 H 6.706591 7.877554 8.209483 7.451081 6.203104 45 H 5.308597 6.355609 6.571696 5.804140 4.638648 46 H 6.361088 7.335724 7.207667 6.055058 4.835715 47 H 6.748502 7.892671 8.039748 7.077797 5.777506 48 H 7.779568 8.866304 8.848923 7.731698 6.462632 26 27 28 29 30 26 C 0.000000 27 C 1.391089 0.000000 28 C 2.398541 1.382478 0.000000 29 C 2.817483 2.425223 1.382140 0.000000 30 C 2.437844 2.783535 2.376722 1.388000 0.000000 31 C 1.390008 2.373251 2.711048 2.385955 1.380396 32 H 5.137464 5.137306 5.711587 6.256753 6.251724 33 H 3.395370 4.310355 4.740207 4.450527 3.558548 34 H 3.181823 3.591776 4.973459 5.855130 5.614971 35 H 2.709500 3.937821 4.876251 4.949434 4.038646 36 H 7.233892 8.255663 9.528182 9.937915 9.112829 37 H 8.322764 9.150538 10.510105 11.132562 10.469864 38 H 10.031617 10.642879 12.025319 12.827275 12.332842 39 H 8.102924 8.173444 9.469917 10.585456 10.537864 40 H 5.848458 6.099497 7.447203 8.446311 8.272471 41 H 2.141638 1.078122 2.141809 3.396473 3.861562 42 H 3.896883 3.396559 2.140673 1.079636 2.158270 43 H 3.401011 3.862795 3.370994 2.159088 1.079823 44 H 2.898922 4.198004 5.176548 5.237001 4.263147 45 H 3.443724 4.433688 5.669124 6.124645 5.451365 46 H 3.359680 3.610981 4.716098 5.485110 5.324415 47 H 3.996101 4.610722 5.522511 5.913429 5.448930 48 H 2.664547 3.038749 3.795281 4.215325 3.950599 31 32 33 34 35 31 C 0.000000 32 H 5.714931 0.000000 33 H 2.932174 4.152901 0.000000 34 H 4.416234 5.392927 5.248770 0.000000 35 H 2.804120 7.004166 4.398010 3.487905 0.000000 36 H 7.762739 9.345780 8.011328 5.247964 5.200621 37 H 9.095721 9.408648 9.043867 5.692113 6.828815 38 H 10.981852 10.349048 10.829644 7.053930 8.936641 39 H 9.379653 8.370198 9.764000 4.966151 8.038039 40 H 7.070135 7.188157 7.735392 2.695286 5.585007 41 H 3.358256 5.065906 5.010074 3.154531 4.413496 42 H 3.376728 6.940001 5.224305 6.904500 5.946731 43 H 2.129390 6.929741 3.784568 6.532481 4.530274 44 H 2.971630 5.153419 2.540183 3.534686 2.450724 45 H 4.130604 4.683249 3.704517 2.397555 3.255888 46 H 4.353271 7.438926 6.392200 2.549805 3.054007 47 H 4.501631 8.579892 6.691382 3.834303 2.508763 48 H 3.200281 7.595353 5.775626 3.650831 2.478001 36 37 38 39 40 36 H 0.000000 37 H 2.265210 0.000000 38 H 4.686929 2.449429 0.000000 39 H 6.303489 4.943718 4.291763 0.000000 40 H 4.767919 4.285878 4.942496 2.466112 0.000000 41 H 8.174759 8.840687 10.134082 7.348338 5.424054 42 H 10.993236 12.210634 13.897904 11.567179 9.467541 43 H 9.609730 11.096484 13.060671 11.487770 9.184825 44 H 5.519088 6.714955 8.683442 7.990836 5.785250 45 H 4.822546 5.497319 7.204170 6.328670 4.284052 46 H 5.801782 6.802102 8.356557 6.279138 3.962161 47 H 5.432506 6.938389 8.817613 7.490455 5.123211 48 H 6.719917 8.072541 9.855610 7.984266 5.619081 41 42 43 44 45 41 H 0.000000 42 H 4.276862 0.000000 43 H 4.940902 2.517350 0.000000 44 H 4.658108 6.246454 4.715109 0.000000 45 H 4.478928 7.181519 6.117946 1.767003 0.000000 46 H 3.370172 6.436829 6.188153 4.651057 4.331905 47 H 4.719218 6.816916 6.075788 4.766195 4.906399 48 H 3.315143 5.104398 4.706118 4.427498 4.777369 46 47 48 46 H 0.000000 47 H 1.769633 0.000000 48 H 1.768948 1.766959 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389215 0.0703881 0.0657667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7180168465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6781623959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000356 -0.000082 -0.000182 Rot= 1.000000 -0.000006 0.000010 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2943 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2549 485. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013024 A.U. after 7 cycles NFock= 7 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 -0.000029179 -0.000014891 -0.000008229 2 9 -0.000002320 0.000004049 -0.000027698 3 9 0.000039010 -0.000020906 -0.000028576 4 8 0.000019756 -0.000028104 -0.000021243 5 7 0.000030575 0.000123474 -0.000006030 6 7 0.000019506 -0.000045496 0.000017821 7 7 0.000051926 0.000048030 -0.000029529 8 7 -0.000051929 0.000020174 -0.000014450 9 7 -0.000002311 0.000020857 0.000006392 10 6 -0.000044479 -0.000037682 0.000002326 11 6 -0.000003857 -0.000051360 0.000034672 12 6 -0.000014770 -0.000066486 -0.000001953 13 6 -0.000080191 0.000074390 -0.000036194 14 6 -0.000008293 -0.000022167 -0.000024751 15 6 0.000013762 0.000013461 0.000020840 16 6 0.000105683 -0.000001368 -0.000005336 17 6 0.000006683 0.000032867 -0.000013643 18 6 0.000016306 -0.000035554 0.000028611 19 6 0.000006453 -0.000068376 -0.000015208 20 6 0.000008631 -0.000000892 -0.000014207 21 6 -0.000001910 -0.000008468 -0.000036925 22 6 0.000038242 -0.000016294 -0.000009519 23 6 -0.000025639 0.000029158 0.000010834 24 6 0.000009668 -0.000014545 0.000030689 25 6 -0.000051382 0.000028211 0.000020164 26 6 0.000024581 -0.000038969 0.000014185 27 6 -0.000002548 0.000005764 -0.000005494 28 6 -0.000064371 0.000022352 0.000081053 29 6 0.000011598 -0.000008451 -0.000019102 30 6 0.000005982 -0.000000415 -0.000010676 31 6 -0.000015066 0.000014212 0.000032557 32 1 0.000002220 -0.000000543 -0.000003112 33 1 0.000010421 -0.000002939 0.000002767 34 1 -0.000002600 0.000009859 0.000001325 35 1 -0.000000291 0.000014092 0.000013311 36 1 0.000003061 0.000011895 -0.000003880 37 1 -0.000000042 0.000001690 0.000002420 38 1 0.000005738 -0.000002439 -0.000006410 39 1 -0.000013214 -0.000001769 0.000003839 40 1 -0.000004852 -0.000000910 -0.000002595 41 1 0.000008896 -0.000011895 -0.000008288 42 1 -0.000005639 0.000002169 0.000005504 43 1 0.000002601 0.000004916 0.000001640 44 1 0.000009413 0.000013783 0.000016920 45 1 0.000019136 0.000002834 -0.000003333 46 1 -0.000015321 -0.000002460 -0.000002089 47 1 -0.000023074 -0.000003925 -0.000001477 48 1 -0.000006573 0.000009065 0.000012076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123474 RMS 0.000027829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061615 RMS 0.000016932 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -9.34D-07 DEPred=-9.49D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.03D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00371 0.00425 0.00702 0.00785 Eigenvalues --- 0.01089 0.01213 0.01350 0.01665 0.01701 Eigenvalues --- 0.01798 0.01842 0.01893 0.02108 0.02120 Eigenvalues --- 0.02145 0.02187 0.02192 0.02225 0.02227 Eigenvalues --- 0.02238 0.02256 0.02258 0.02263 0.02269 Eigenvalues --- 0.02281 0.02296 0.02300 0.02315 0.02317 Eigenvalues --- 0.02324 0.02411 0.02488 0.02555 0.02630 Eigenvalues --- 0.03631 0.03766 0.04542 0.05001 0.05174 Eigenvalues --- 0.05473 0.05624 0.05696 0.05938 0.06998 Eigenvalues --- 0.07044 0.07706 0.08350 0.09605 0.12751 Eigenvalues --- 0.15750 0.15864 0.15879 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16020 0.16108 0.16179 0.17026 Eigenvalues --- 0.18838 0.19454 0.20935 0.22010 0.22388 Eigenvalues --- 0.22557 0.22919 0.23429 0.23557 0.23755 Eigenvalues --- 0.23988 0.24427 0.24607 0.24983 0.25000 Eigenvalues --- 0.25006 0.25169 0.25438 0.26151 0.26787 Eigenvalues --- 0.29077 0.29381 0.30088 0.30672 0.30964 Eigenvalues --- 0.31193 0.33457 0.34824 0.34906 0.34980 Eigenvalues --- 0.35049 0.35110 0.35302 0.35415 0.35832 Eigenvalues --- 0.35950 0.35960 0.35995 0.36008 0.36043 Eigenvalues --- 0.36231 0.36294 0.36455 0.36477 0.37434 Eigenvalues --- 0.39159 0.39923 0.41316 0.42159 0.42919 Eigenvalues --- 0.43566 0.44376 0.45034 0.46096 0.46822 Eigenvalues --- 0.47229 0.47311 0.47542 0.47812 0.48200 Eigenvalues --- 0.48357 0.48915 0.49309 0.50088 0.52884 Eigenvalues --- 0.53126 0.53753 0.54559 0.56639 0.60196 Eigenvalues --- 0.64290 0.66890 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.17813394D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07070 0.28829 -0.26271 -0.11008 -0.09005 RFO-DIIS coefs: -0.02043 0.02595 0.10709 -0.00389 -0.00486 Iteration 1 RMS(Cart)= 0.00143578 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27112 0.00001 0.00014 -0.00007 0.00007 3.27119 R2 3.23497 -0.00001 -0.00009 0.00004 -0.00005 3.23491 R3 2.56197 -0.00001 -0.00010 0.00005 -0.00005 2.56192 R4 2.53995 0.00005 0.00004 0.00005 0.00008 2.54003 R5 2.65514 0.00002 0.00001 0.00003 0.00004 2.65518 R6 1.83814 -0.00000 -0.00004 0.00000 -0.00003 1.83811 R7 2.54863 -0.00001 -0.00005 0.00004 -0.00000 2.54863 R8 2.53710 -0.00004 0.00000 -0.00008 -0.00007 2.53702 R9 2.72583 0.00005 0.00007 0.00005 0.00012 2.72595 R10 2.49247 -0.00001 -0.00005 0.00002 -0.00003 2.49244 R11 2.56229 0.00001 0.00011 -0.00005 0.00006 2.56235 R12 2.49197 0.00003 -0.00002 0.00008 0.00006 2.49203 R13 2.45975 -0.00002 -0.00000 -0.00003 -0.00003 2.45972 R14 2.60081 0.00002 0.00006 0.00001 0.00007 2.60088 R15 2.19102 -0.00001 0.00006 -0.00005 0.00001 2.19104 R16 2.03609 -0.00000 -0.00001 0.00001 -0.00000 2.03609 R17 2.03569 -0.00000 -0.00001 0.00002 0.00001 2.03570 R18 2.92502 0.00002 0.00014 -0.00007 0.00006 2.92509 R19 2.05272 0.00000 -0.00006 0.00007 0.00000 2.05272 R20 2.05481 -0.00000 -0.00005 0.00003 -0.00002 2.05479 R21 2.94854 -0.00002 0.00015 -0.00015 0.00000 2.94854 R22 2.86660 -0.00004 0.00004 -0.00017 -0.00012 2.86648 R23 2.88953 -0.00002 -0.00001 -0.00004 -0.00005 2.88948 R24 2.83393 -0.00002 0.00001 -0.00007 -0.00006 2.83387 R25 2.05900 0.00000 -0.00007 0.00007 -0.00000 2.05900 R26 2.05675 -0.00001 -0.00000 -0.00002 -0.00002 2.05672 R27 2.05661 0.00002 -0.00004 0.00009 0.00005 2.05666 R28 2.05702 -0.00001 0.00002 -0.00004 -0.00002 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03358 -0.00001 0.00000 -0.00003 -0.00002 2.03356 R31 2.77036 0.00000 0.00002 0.00000 0.00002 2.77038 R32 2.69655 0.00002 -0.00011 0.00013 0.00001 2.69656 R33 2.64357 -0.00002 0.00010 -0.00010 -0.00001 2.64356 R34 2.64252 -0.00004 0.00011 -0.00018 -0.00007 2.64245 R35 2.60984 0.00003 -0.00001 0.00007 0.00005 2.60989 R36 2.04201 0.00000 -0.00003 0.00003 -0.00000 2.04201 R37 2.64334 -0.00004 0.00010 -0.00016 -0.00006 2.64328 R38 2.04120 -0.00001 -0.00001 -0.00001 -0.00002 2.04117 R39 2.64100 -0.00003 0.00006 -0.00010 -0.00004 2.64096 R40 2.61212 0.00003 -0.00002 0.00008 0.00006 2.61218 R41 2.04146 -0.00001 0.00000 -0.00003 -0.00003 2.04143 R42 2.04026 0.00000 -0.00003 0.00002 -0.00001 2.04025 R43 2.62878 -0.00001 0.00007 -0.00007 0.00000 2.62878 R44 2.62673 0.00003 -0.00006 0.00004 -0.00001 2.62672 R45 2.61251 -0.00004 0.00000 -0.00009 -0.00008 2.61242 R46 2.03735 0.00001 0.00002 0.00001 0.00003 2.03738 R47 2.61187 -0.00001 0.00008 -0.00006 0.00001 2.61188 R48 2.62294 -0.00000 -0.00006 0.00003 -0.00003 2.62291 R49 2.04022 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60857 0.00001 0.00005 -0.00000 0.00004 2.60861 R51 2.04057 0.00000 -0.00002 0.00001 -0.00000 2.04057 A1 1.56216 -0.00001 -0.00003 -0.00001 -0.00004 1.56212 A2 1.85428 -0.00001 -0.00005 0.00002 -0.00003 1.85424 A3 1.91568 0.00002 0.00009 -0.00004 0.00006 1.91574 A4 2.12781 -0.00006 -0.00020 0.00001 -0.00019 2.12762 A5 2.23710 0.00003 0.00011 -0.00001 0.00010 2.23720 A6 1.78496 -0.00003 -0.00013 0.00007 -0.00007 1.78489 A7 1.78546 -0.00004 -0.00014 0.00004 -0.00009 1.78537 A8 1.95789 0.00001 -0.00011 0.00013 0.00002 1.95791 A9 2.01133 0.00004 0.00015 -0.00007 0.00008 2.01141 A10 2.12125 -0.00001 -0.00007 0.00008 0.00001 2.12125 A11 2.15058 -0.00002 -0.00008 -0.00001 -0.00009 2.15049 A12 1.92731 0.00001 0.00002 0.00000 0.00002 1.92733 A13 2.13900 -0.00001 -0.00007 -0.00005 -0.00011 2.13888 A14 2.21680 -0.00000 0.00004 0.00006 0.00010 2.21689 A15 1.97124 0.00003 -0.00010 0.00017 0.00007 1.97131 A16 1.87789 -0.00001 0.00013 -0.00009 0.00004 1.87793 A17 1.88597 -0.00002 -0.00009 -0.00012 -0.00021 1.88576 A18 1.93271 0.00001 0.00007 0.00004 0.00011 1.93281 A19 1.89602 -0.00001 0.00017 -0.00014 0.00003 1.89605 A20 1.89835 0.00000 -0.00018 0.00013 -0.00006 1.89829 A21 1.91351 -0.00001 0.00015 -0.00017 -0.00001 1.91350 A22 1.92804 -0.00000 -0.00007 -0.00010 -0.00017 1.92787 A23 1.86775 -0.00003 -0.00002 -0.00015 -0.00017 1.86758 A24 1.90064 0.00000 0.00006 0.00006 0.00012 1.90076 A25 1.93936 0.00004 -0.00009 0.00023 0.00015 1.93951 A26 1.91461 0.00000 -0.00004 0.00012 0.00008 1.91469 A27 1.94173 0.00002 -0.00011 0.00022 0.00012 1.94185 A28 1.91623 -0.00001 -0.00013 0.00005 -0.00008 1.91614 A29 1.87961 -0.00000 0.00013 -0.00014 -0.00002 1.87959 A30 1.91624 -0.00001 0.00029 -0.00022 0.00007 1.91630 A31 1.91162 -0.00000 -0.00010 0.00010 -0.00000 1.91162 A32 1.89759 0.00000 -0.00008 -0.00001 -0.00009 1.89749 A33 1.91840 0.00001 0.00014 0.00001 0.00015 1.91856 A34 1.92607 0.00000 -0.00013 0.00011 -0.00002 1.92605 A35 1.92887 -0.00001 -0.00003 -0.00010 -0.00013 1.92874 A36 1.89854 -0.00001 0.00001 -0.00002 -0.00000 1.89854 A37 1.89718 0.00000 0.00007 -0.00002 0.00005 1.89723 A38 1.89414 0.00000 -0.00007 0.00001 -0.00006 1.89409 A39 1.98592 0.00000 0.00005 -0.00004 0.00001 1.98593 A40 2.15184 -0.00006 -0.00028 -0.00010 -0.00037 2.15147 A41 2.14539 0.00006 0.00023 0.00013 0.00036 2.14575 A42 1.92929 0.00002 0.00002 0.00007 0.00009 1.92938 A43 2.10532 -0.00001 -0.00004 -0.00004 -0.00008 2.10525 A44 2.24845 -0.00001 0.00003 -0.00004 -0.00002 2.24843 A45 1.98945 -0.00003 0.00007 -0.00014 -0.00008 1.98937 A46 2.08550 0.00002 0.00002 0.00010 0.00012 2.08562 A47 2.20820 0.00000 -0.00009 0.00005 -0.00004 2.20816 A48 2.11554 0.00001 -0.00004 0.00006 0.00003 2.11557 A49 2.09185 0.00001 0.00001 0.00006 0.00007 2.09192 A50 2.07579 -0.00002 0.00003 -0.00013 -0.00010 2.07569 A51 2.10823 0.00001 -0.00002 0.00007 0.00005 2.10828 A52 2.09866 -0.00000 0.00009 -0.00008 0.00001 2.09867 A53 2.07621 -0.00001 -0.00007 0.00001 -0.00006 2.07615 A54 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-3.08329 0.00003 -0.00050 0.00041 -0.00009 -3.08338 D43 -0.95850 0.00002 -0.00030 0.00032 0.00002 -0.95848 D44 1.10487 0.00002 -0.00040 0.00025 -0.00015 1.10473 D45 1.07398 -0.00002 -0.00041 0.00001 -0.00040 1.07358 D46 -3.08442 -0.00003 -0.00021 -0.00008 -0.00029 -3.08470 D47 -1.02105 -0.00003 -0.00030 -0.00015 -0.00046 -1.02150 D48 0.08636 -0.00001 -0.00018 -0.00015 -0.00033 0.08602 D49 -3.06207 -0.00001 -0.00040 0.00012 -0.00027 -3.06235 D50 2.17488 -0.00002 -0.00005 -0.00032 -0.00037 2.17451 D51 -0.97355 -0.00002 -0.00027 -0.00004 -0.00031 -0.97386 D52 -2.00572 0.00001 -0.00006 -0.00001 -0.00007 -2.00580 D53 1.12903 0.00000 -0.00028 0.00027 -0.00001 1.12902 D54 1.01996 -0.00000 0.00073 0.00006 0.00079 1.02075 D55 3.11391 -0.00000 0.00076 0.00011 0.00087 3.11478 D56 -1.07408 -0.00001 0.00057 0.00014 0.00071 -1.07338 D57 -1.10483 0.00000 0.00077 -0.00001 0.00077 -1.10406 D58 0.98913 0.00001 0.00080 0.00005 0.00085 0.98998 D59 3.08432 0.00000 0.00061 0.00007 0.00069 3.08500 D60 3.09592 0.00001 0.00076 0.00008 0.00084 3.09676 D61 -1.09332 0.00001 0.00079 0.00014 0.00092 -1.09239 D62 1.00188 0.00000 0.00060 0.00016 0.00076 1.00264 D63 2.29530 0.00001 0.00029 0.00102 0.00132 2.29662 D64 -0.85511 0.00000 0.00071 -0.00004 0.00066 -0.85445 D65 -1.84793 0.00002 0.00026 0.00119 0.00146 -1.84647 D66 1.28485 0.00001 0.00067 0.00013 0.00080 1.28565 D67 0.24310 0.00002 0.00026 0.00118 0.00144 0.24454 D68 -2.90731 0.00001 0.00067 0.00011 0.00078 -2.90653 D69 -0.01028 0.00001 -0.00037 0.00078 0.00041 -0.00987 D70 3.13969 0.00000 -0.00029 0.00044 0.00014 3.13983 D71 3.11421 0.00000 -0.00011 0.00022 0.00012 3.11433 D72 -0.01900 -0.00000 -0.00003 -0.00012 -0.00015 -0.01915 D73 2.94666 0.00001 0.00098 0.00026 0.00124 2.94791 D74 -0.19369 0.00001 0.00095 0.00027 0.00123 -0.19247 D75 -0.20372 0.00001 0.00091 0.00062 0.00152 -0.20220 D76 2.93911 0.00002 0.00088 0.00063 0.00151 2.94061 D77 3.13788 0.00000 0.00001 -0.00003 -0.00002 3.13786 D78 -0.01746 0.00000 0.00013 -0.00014 -0.00001 -0.01747 D79 -0.00494 0.00000 0.00004 -0.00004 -0.00000 -0.00494 D80 3.12290 -0.00000 0.00017 -0.00016 0.00001 3.12291 D81 -3.14066 -0.00000 0.00001 0.00006 0.00007 -3.14059 D82 -0.00598 -0.00000 -0.00004 0.00004 -0.00000 -0.00598 D83 0.00214 0.00000 -0.00002 0.00007 0.00005 0.00219 D84 3.13682 0.00000 -0.00008 0.00006 -0.00002 3.13680 D85 0.00456 -0.00000 -0.00004 -0.00003 -0.00007 0.00450 D86 3.13882 -0.00000 0.00006 -0.00005 0.00001 3.13883 D87 -3.12345 -0.00000 -0.00017 0.00008 -0.00008 -3.12353 D88 0.01080 0.00000 -0.00007 0.00006 -0.00001 0.01080 D89 3.13771 0.00000 0.00006 0.00003 0.00009 3.13780 D90 -0.00136 0.00000 0.00002 0.00007 0.00009 -0.00127 D91 0.00343 0.00000 -0.00003 0.00005 0.00002 0.00344 D92 -3.13565 0.00000 -0.00008 0.00009 0.00001 -3.13563 D93 -3.14046 -0.00000 -0.00004 0.00000 -0.00004 -3.14051 D94 0.00371 -0.00000 -0.00000 -0.00002 -0.00002 0.00369 D95 -0.00139 -0.00000 0.00000 -0.00004 -0.00004 -0.00143 D96 -3.14041 -0.00000 0.00004 -0.00006 -0.00002 -3.14043 D97 0.00098 0.00000 -0.00000 -0.00003 -0.00003 0.00095 D98 -3.13366 -0.00000 0.00006 -0.00001 0.00004 -3.13362 D99 3.13999 -0.00000 -0.00004 -0.00001 -0.00005 3.13993 D100 0.00534 -0.00000 0.00001 0.00001 0.00002 0.00536 D101 3.13375 -0.00000 -0.00008 0.00011 0.00002 3.13378 D102 -0.00901 -0.00000 0.00012 -0.00002 0.00010 -0.00891 D103 -0.00135 0.00000 0.00012 -0.00015 -0.00003 -0.00138 D104 3.13908 0.00000 0.00033 -0.00028 0.00004 3.13912 D105 0.02852 -0.00001 0.00030 -0.00032 -0.00002 0.02849 D106 -3.13404 0.00000 0.00006 0.00003 0.00010 -3.13395 D107 -3.11969 -0.00001 0.00009 -0.00006 0.00003 -3.11966 D108 0.00093 0.00000 -0.00015 0.00030 0.00016 0.00109 D109 3.14130 -0.00000 -0.00005 0.00000 -0.00005 3.14125 D110 -0.00121 -0.00000 -0.00005 -0.00008 -0.00013 -0.00134 D111 0.00089 -0.00000 -0.00026 0.00013 -0.00013 0.00076 D112 3.14156 -0.00000 -0.00026 0.00005 -0.00021 3.14136 D113 -3.13836 0.00000 -0.00001 0.00010 0.00009 -3.13828 D114 -0.00092 0.00000 0.00008 -0.00005 0.00003 -0.00090 D115 0.00415 0.00000 -0.00001 0.00018 0.00017 0.00432 D116 3.14159 0.00000 0.00008 0.00003 0.00011 -3.14149 D117 -0.00444 0.00000 -0.00001 -0.00003 -0.00004 -0.00449 D118 3.13444 0.00000 0.00003 -0.00010 -0.00007 3.13437 D119 3.14135 0.00000 -0.00010 0.00011 0.00002 3.14137 D120 -0.00295 0.00000 -0.00005 0.00004 -0.00001 -0.00296 D121 3.12283 0.00001 -0.00014 0.00015 0.00000 3.12283 D122 0.00202 -0.00000 0.00009 -0.00021 -0.00012 0.00190 D123 -0.01612 0.00001 -0.00018 0.00022 0.00003 -0.01609 D124 -3.13693 -0.00000 0.00005 -0.00014 -0.00009 -3.13702 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007866 0.000006 NO RMS Displacement 0.001436 0.000004 NO Predicted change in Energy=-3.137581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900903 8.107354 6.708734 2 9 0 -1.697613 11.029894 3.031919 3 9 0 2.324130 9.168522 -0.072105 4 8 0 1.177891 8.316823 4.494854 5 7 0 1.077084 11.289007 4.980384 6 7 0 2.363329 11.074328 5.324492 7 7 0 2.153472 13.028816 4.211121 8 7 0 -0.480624 7.325344 6.511511 9 7 0 3.576384 4.009907 12.025790 10 6 0 2.964671 12.144888 4.842936 11 6 0 0.972868 12.450585 4.315349 12 6 0 0.045449 10.315009 5.240957 13 6 0 0.063714 9.134159 4.240347 14 6 0 -1.257593 8.319037 4.396113 15 6 0 -1.260496 7.088917 3.487938 16 6 0 -1.427683 7.896007 5.824739 17 6 0 -2.168829 7.378772 8.073886 18 6 0 -0.876571 7.028769 7.795858 19 6 0 2.819725 4.520655 11.311004 20 6 0 0.069313 6.384837 8.712306 21 6 0 -0.206709 6.274356 10.079258 22 6 0 0.688641 5.662092 10.934190 23 6 0 1.889175 5.150040 10.431137 24 6 0 2.178315 5.257553 9.068074 25 6 0 1.273036 5.869582 8.221518 26 6 0 0.193778 9.629434 2.812518 27 6 0 1.222963 9.171251 1.996445 28 6 0 1.320003 9.626924 0.694880 29 6 0 0.426410 10.531827 0.153610 30 6 0 -0.602600 10.998865 0.959535 31 6 0 -0.696887 10.541567 2.258591 32 1 0 4.025251 12.295525 4.958601 33 1 0 0.032434 12.825133 3.946896 34 1 0 0.990788 7.854092 5.329714 35 1 0 -2.084784 8.974167 4.124581 36 1 0 -2.725039 7.237792 8.984259 37 1 0 -1.122580 6.680429 10.484157 38 1 0 0.468678 5.583359 11.988764 39 1 0 3.105335 4.860749 8.680548 40 1 0 1.490145 5.947638 7.166804 41 1 0 1.939153 8.464599 2.383864 42 1 0 0.537329 10.862759 -0.868049 43 1 0 -1.327189 11.711580 0.594811 44 1 0 -0.909565 10.831607 5.208994 45 1 0 0.197733 9.923112 6.243730 46 1 0 -0.409981 6.451972 3.723475 47 1 0 -2.175847 6.517099 3.628044 48 1 0 -1.195059 7.386281 2.442874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848517 0.000000 3 F 8.625940 5.410554 0.000000 4 O 4.645611 4.215383 4.785016 0.000000 5 N 5.379079 3.400383 5.619540 3.013267 0.000000 6 N 6.199291 4.663595 5.723364 3.114064 1.348675 7 N 7.483687 4.496339 5.768624 4.820284 2.185706 8 N 2.551115 5.226119 7.389720 2.792957 4.525642 9 N 9.328205 12.569207 13.211302 9.000960 10.434057 10 C 7.361239 5.124440 5.781581 4.238847 2.077115 11 C 6.292699 3.285883 5.643368 4.142734 1.342534 12 C 3.963471 2.903305 5.893679 2.414920 1.442512 13 C 3.992019 2.855938 4.869077 1.405063 2.493581 14 C 2.844906 3.066495 5.789244 2.437486 3.822671 15 C 3.755220 3.991281 5.463351 2.909874 5.033134 16 C 1.731038 4.206418 7.104095 2.955452 4.301074 17 C 1.711842 6.242929 9.473493 4.988982 5.949424 18 C 2.538327 6.275208 8.759445 4.095916 5.467476 19 C 8.171345 11.459484 12.305424 7.972854 9.429959 20 C 3.975368 7.547541 9.486780 4.769530 6.244496 21 C 4.688176 8.631507 10.855022 6.105272 7.265904 22 C 6.059588 9.846491 11.666551 6.982263 8.201272 23 C 6.748840 10.108717 11.254132 6.765641 8.249674 24 C 6.283813 9.207492 9.942827 5.592345 7.368878 25 C 4.971710 7.898450 8.987324 4.459379 6.317714 26 C 5.203295 2.363638 3.615507 2.349826 2.869505 27 C 6.351678 3.613381 2.343390 2.640857 3.661976 28 C 7.502772 4.066458 1.344125 4.021986 4.602943 29 C 7.740719 3.611676 2.347529 4.931264 4.928940 30 C 6.833470 2.344096 3.602803 4.781420 4.367236 31 C 5.530538 1.355710 4.055114 3.669489 3.333737 32 H 8.281024 6.169692 6.162789 4.914528 3.115323 33 H 6.204003 2.655773 5.897037 4.683715 2.125811 34 H 4.136556 4.753218 5.717096 0.972686 3.453711 35 H 2.845217 2.360048 6.090031 3.348769 4.011022 36 H 2.442351 7.132040 10.547017 6.045819 6.848321 37 H 4.410484 8.647795 11.380031 6.621307 7.507931 38 H 6.753025 10.704328 12.718517 8.008339 9.057702 39 H 7.106574 9.645396 9.786527 5.760166 7.689441 40 H 4.914825 7.286179 7.966896 3.584670 5.786301 41 H 6.500636 4.497419 2.583699 2.248920 3.932221 42 H 8.764778 4.498072 2.587783 5.971000 5.888735 43 H 7.269600 2.557617 4.499339 5.745445 5.019198 44 H 3.692723 2.323789 6.411915 3.345386 2.051403 45 H 3.621429 3.890120 6.706769 2.568937 2.057904 46 H 4.225725 4.805582 5.409384 2.567886 5.214221 47 H 3.541930 4.577051 6.400855 3.903579 5.931399 48 H 4.650528 3.724976 4.678268 3.272220 5.180044 6 7 8 9 10 6 N 0.000000 7 N 2.259127 0.000000 8 N 4.853037 6.690280 0.000000 9 N 9.812489 12.018088 7.606490 0.000000 10 C 1.318941 1.355936 6.154852 10.869475 0.000000 11 C 2.201326 1.318726 5.762280 11.724941 2.083045 12 C 2.440515 3.587349 3.290769 9.912404 3.468247 13 C 3.198102 4.419988 2.954032 9.960418 4.224116 14 C 4.643770 5.818213 2.462929 10.007392 5.715269 15 C 5.691093 6.889163 3.131469 10.284485 6.726879 16 C 4.972298 6.463293 1.301628 8.865410 6.189483 17 C 6.461947 8.094828 2.300849 7.744306 7.714125 18 C 5.742051 7.617877 1.376328 6.843585 7.046244 19 C 8.888040 11.101397 6.464805 1.159446 9.999292 20 C 6.223433 8.291371 2.455704 5.377640 7.518863 21 C 7.228598 9.253551 3.729399 4.819596 8.481737 22 C 7.972803 10.080377 4.867614 3.501481 9.182065 23 C 7.835805 10.041591 5.070637 2.586406 9.017349 24 C 6.919791 9.164231 4.228679 3.501328 8.118222 25 C 6.055649 8.253065 2.849330 4.820403 7.325019 26 C 3.620039 4.165608 4.409785 11.309531 4.257694 27 C 3.999754 4.544386 5.166760 11.522405 4.469740 28 C 4.961534 4.963012 6.509434 12.846465 5.123616 29 C 5.548331 5.067652 7.178242 13.907064 5.570863 30 C 5.277810 4.721170 6.658384 13.739412 5.396257 31 C 4.364460 4.257150 5.336497 12.502864 4.759883 32 H 2.094560 2.144760 6.886011 10.899454 1.077450 33 H 3.224308 2.147115 6.090005 12.471420 3.140642 34 H 3.500545 5.420410 1.959916 8.142511 4.748062 35 H 5.063218 5.866045 3.315024 10.914293 6.005539 36 H 7.348768 8.950903 3.340591 7.705718 8.579216 37 H 7.621027 9.507130 4.075529 5.620372 8.853774 38 H 8.840417 10.897939 5.825460 3.483526 10.017310 39 H 7.100862 9.359440 4.861897 3.483743 8.234423 40 H 5.517202 7.701892 2.492270 5.631779 6.780892 41 H 3.954479 4.921065 4.918404 10.746699 4.543484 42 H 6.459613 5.753407 8.246663 14.914708 6.336497 43 H 6.032901 5.189201 7.413709 14.629698 6.054286 44 H 3.283914 3.899445 3.764894 10.636167 4.107117 45 H 2.619180 4.195451 2.698198 8.933840 3.815031 46 H 5.623227 7.075590 2.922485 9.528022 6.711987 47 H 6.652097 7.841265 3.441137 10.483144 7.718348 48 H 5.879416 6.795407 4.131336 11.224920 6.760768 11 12 13 14 15 11 C 0.000000 12 C 2.505503 0.000000 13 C 3.439603 1.547889 0.000000 14 C 4.695868 2.528950 1.560301 0.000000 15 C 5.866857 3.896953 2.550032 1.529047 0.000000 16 C 5.365174 2.891797 2.503514 1.499619 2.477900 17 C 7.051252 4.642198 4.770917 3.903903 4.684016 18 C 6.703019 4.263451 4.237742 3.656260 4.325413 19 C 10.734704 8.838360 8.881115 8.880762 9.189371 20 C 7.546055 5.243766 5.249497 4.912365 5.436740 21 C 8.529939 6.308693 6.507263 6.130514 6.724543 22 C 9.485435 7.380801 7.566591 7.320767 7.828258 23 C 9.567677 7.550775 7.584945 7.507743 7.866873 24 C 8.705241 6.691323 6.542672 6.557848 6.805676 25 C 7.658842 5.491132 5.288633 5.199772 5.505664 26 C 3.290042 2.527713 1.516875 2.516226 3.004219 27 C 4.024164 3.636149 2.525932 3.554973 3.567665 28 C 4.604493 4.771244 3.793603 4.696137 4.571830 29 C 4.615227 5.106196 4.334333 5.072587 5.081045 30 C 3.981341 4.383857 3.832079 4.406877 4.702483 31 C 3.265377 3.081704 2.546894 3.134172 3.708064 32 H 3.123276 4.454323 5.118975 6.636060 7.563778 33 H 1.077247 2.824090 3.702753 4.708595 5.898007 34 H 4.707123 2.637737 1.919572 2.478508 3.007642 35 H 4.633694 2.753552 2.157555 1.089573 2.153819 36 H 7.914951 5.581861 5.820485 4.936959 5.690044 37 H 8.702862 6.485801 6.812727 6.306151 7.009492 38 H 10.309913 8.252304 8.532886 8.253017 8.804589 39 H 9.011547 7.137411 6.872326 7.025046 7.140617 40 H 7.119459 4.986979 4.555521 4.566216 4.733139 41 H 4.533478 3.895268 2.722520 3.780149 3.653660 42 H 5.438612 6.153205 5.413694 6.115854 6.037274 43 H 4.436078 5.041946 4.676285 5.095497 5.453773 44 H 2.638797 1.086254 2.183319 2.663627 4.134358 45 H 3.272249 1.087348 2.157301 2.846879 4.213488 46 H 6.184331 4.175312 2.772304 2.157967 1.088371 47 H 6.752263 4.686125 3.498507 2.163354 1.088335 48 H 5.818354 4.236222 2.805440 2.165430 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.423941 0.000000 18 C 2.222867 1.367382 0.000000 19 C 7.715736 6.597988 5.684143 0.000000 20 C 3.586457 2.530764 1.466022 4.218195 0.000000 21 C 4.713964 3.015157 2.496351 3.708365 1.398910 22 C 5.964536 4.392433 3.763883 2.446710 2.417166 23 C 6.305615 5.195313 4.257190 1.426960 2.791237 24 C 5.521221 4.938183 3.753407 2.446459 2.417691 25 C 4.140631 3.761102 2.479054 3.709013 1.398324 26 C 3.835020 6.191073 5.722131 10.257655 6.734271 27 C 4.827836 7.186969 6.529278 10.532744 7.361916 28 C 6.071351 8.466160 7.873960 11.875405 8.738105 29 C 6.522799 8.911105 8.507240 12.897658 9.517159 30 C 5.829125 8.134625 7.910249 12.681972 9.046888 31 C 4.500051 6.781411 6.559982 11.426466 7.714655 32 H 7.059776 8.499770 7.734119 10.112118 8.042138 33 H 5.473072 7.179168 7.017025 11.443926 8.011735 34 H 2.468969 4.211839 3.201570 7.087499 3.801283 35 H 2.117722 4.260206 4.326965 9.774081 5.691396 36 H 3.478354 1.076115 2.207447 6.598559 2.934262 37 H 4.825028 2.718773 2.721913 4.570566 2.155792 38 H 6.851258 5.050369 4.634583 2.667606 3.396621 39 H 6.157653 5.875823 4.619368 2.667684 3.397246 40 H 3.756461 4.032249 2.676919 4.580224 2.144407 41 H 4.847526 7.101471 6.267343 9.799180 6.918880 42 H 7.579994 9.970941 9.579242 13.919804 10.585557 43 H 6.474631 8.684362 8.601561 13.555187 9.809084 44 H 3.043901 4.659981 4.599406 9.537833 5.745012 45 H 2.631859 3.927309 3.455496 7.857395 4.316219 46 H 2.745226 4.783156 4.139409 8.469450 5.012252 47 H 2.699371 4.528580 4.395520 9.379200 5.559492 48 H 3.427965 5.714594 5.374355 10.147612 6.473585 21 22 23 24 25 21 C 0.000000 22 C 1.381096 0.000000 23 C 2.404295 1.398764 0.000000 24 C 2.782934 2.421811 1.397535 0.000000 25 C 2.409291 2.782653 2.404119 1.382305 0.000000 26 C 8.013891 9.052416 8.999039 7.885665 6.675220 27 C 8.704471 9.616807 9.367924 8.138652 7.046634 28 C 10.081523 10.998272 10.731317 9.483590 8.412497 29 C 10.818751 11.832327 11.693198 10.504989 9.356518 30 C 10.278475 11.386052 11.407407 10.317197 9.086470 31 C 8.922566 10.049626 10.126539 9.086069 7.827166 32 H 8.965773 9.531162 9.250375 8.356554 7.714536 33 H 8.976398 10.028062 10.217628 9.386135 8.257795 34 H 5.146623 6.025471 5.843245 4.703995 3.518589 35 H 6.802523 8.064273 8.377885 7.511681 6.139894 36 H 2.910192 4.235360 5.267175 5.288786 4.293993 37 H 1.080584 2.126044 3.378694 3.863390 3.393521 38 H 2.140056 1.080143 2.152156 3.399917 3.862778 39 H 3.863199 3.400215 2.151116 1.080276 2.141442 40 H 3.386508 3.862271 3.383970 2.136497 1.079653 41 H 8.283778 9.084377 8.703299 7.417615 6.423086 42 H 11.893299 12.898165 12.733195 11.525524 10.396793 43 H 10.989705 12.147536 12.253657 11.213349 9.952726 44 H 6.706863 7.877564 8.208772 7.449670 6.201673 45 H 5.309262 6.355918 6.570964 5.802333 4.636704 46 H 6.361512 7.336572 7.209291 6.057280 4.837780 47 H 6.749413 7.894054 8.042097 7.080897 5.780490 48 H 7.779946 8.866994 8.850176 7.733331 6.464100 26 27 28 29 30 26 C 0.000000 27 C 1.391089 0.000000 28 C 2.398496 1.382435 0.000000 29 C 2.817485 2.425222 1.382147 0.000000 30 C 2.437848 2.783530 2.376693 1.387985 0.000000 31 C 1.390002 2.373249 2.711017 2.385966 1.380419 32 H 5.137500 5.136952 5.711315 6.257014 6.252268 33 H 3.394898 4.309579 4.739407 4.450110 3.558489 34 H 3.181720 3.591587 4.973229 5.854984 5.614886 35 H 2.709747 3.938146 4.876630 4.949849 4.039033 36 H 7.233936 8.255575 9.528070 9.937940 9.112991 37 H 8.323670 9.151340 10.510852 11.133411 10.470802 38 H 10.032437 10.643700 12.026096 12.828094 12.333662 39 H 8.102549 8.173186 9.469674 10.585198 10.537518 40 H 5.847735 6.098826 7.446604 8.445781 8.271920 41 H 2.141710 1.078137 2.141732 3.396447 3.861571 42 H 3.896882 3.396560 2.140703 1.079633 2.158247 43 H 3.401014 3.862787 3.370968 2.159070 1.079821 44 H 2.899256 4.198206 5.176820 5.237519 4.263813 45 H 3.443759 4.433489 5.668947 6.124735 5.451650 46 H 3.360154 3.611595 4.716520 5.485317 5.324538 47 H 3.995852 4.610699 5.522267 5.912823 5.448144 48 H 2.664064 3.038461 3.794931 4.214777 3.949945 31 32 33 34 35 31 C 0.000000 32 H 5.715332 0.000000 33 H 2.932057 4.152905 0.000000 34 H 4.416171 5.391848 5.248035 0.000000 35 H 2.804446 7.004252 4.398195 3.487988 0.000000 36 H 7.762921 9.346283 8.012307 5.248132 5.200134 37 H 9.096677 9.410698 9.045840 5.693162 6.828710 38 H 10.982652 10.350149 10.830754 7.054911 8.936617 39 H 9.379238 8.365108 9.761229 4.965833 8.038307 40 H 7.069501 7.183216 7.732572 2.694221 5.585259 41 H 3.358303 5.065281 5.009282 3.154386 4.413823 42 H 3.376734 6.940336 5.223937 6.904344 5.947152 43 H 2.129407 6.930531 3.784844 6.532422 4.530635 44 H 2.972244 5.153461 2.540551 3.534334 2.450954 45 H 4.130879 4.682926 3.704659 2.396915 3.255944 46 H 4.353503 7.439351 6.392404 2.551098 3.054067 47 H 4.501007 8.579872 6.690999 3.835467 2.508391 48 H 3.199682 7.594813 5.774939 3.651112 2.478131 36 37 38 39 40 36 H 0.000000 37 H 2.264558 0.000000 38 H 4.686580 2.449390 0.000000 39 H 6.303637 4.943634 4.291669 0.000000 40 H 4.768167 4.285808 4.942407 2.466087 0.000000 41 H 8.174654 8.841506 10.134986 7.348193 5.423396 42 H 10.993244 12.211461 13.898720 11.566956 9.467055 43 H 9.609974 11.097455 13.061485 11.487397 9.184307 44 H 5.519427 6.716026 8.683833 7.988883 5.783147 45 H 4.823281 5.499040 7.205018 6.326116 4.280980 46 H 5.801108 6.801972 8.357124 6.281879 3.965015 47 H 5.432315 6.938468 8.818561 7.494142 5.127046 48 H 6.719569 8.072528 9.856093 7.986255 5.620990 41 42 43 44 45 41 H 0.000000 42 H 4.276823 0.000000 43 H 4.940909 2.517317 0.000000 44 H 4.658249 6.246993 4.715872 0.000000 45 H 4.478657 7.181620 6.118356 1.766961 0.000000 46 H 3.371003 6.436966 6.188157 4.651619 4.332415 47 H 4.719530 6.816227 6.074814 4.766325 4.906793 48 H 3.315047 5.103849 4.705423 4.427550 4.777225 46 47 48 46 H 0.000000 47 H 1.769642 0.000000 48 H 1.768960 1.766933 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389152 0.0703945 0.0657602 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6961063017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6562524278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000872 -0.000548 0.000562 Rot= 1.000000 0.000018 0.000006 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013053 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001589 0.000021537 0.000010159 2 9 -0.000001763 0.000005467 0.000000212 3 9 0.000015830 -0.000010223 -0.000017133 4 8 0.000031486 -0.000015305 -0.000006118 5 7 -0.000004040 0.000035138 -0.000004777 6 7 0.000015815 -0.000021440 0.000011201 7 7 0.000029135 0.000003032 -0.000001224 8 7 -0.000029231 0.000034897 0.000001182 9 7 -0.000039274 -0.000016659 -0.000012050 10 6 -0.000013343 -0.000002812 -0.000012226 11 6 -0.000003770 -0.000034259 0.000001715 12 6 -0.000004974 -0.000032973 -0.000007329 13 6 -0.000050586 0.000032901 -0.000022032 14 6 0.000025387 0.000011844 -0.000004486 15 6 -0.000008180 0.000009977 0.000011417 16 6 0.000032476 -0.000047633 0.000001722 17 6 -0.000012095 -0.000012193 -0.000009546 18 6 0.000010612 -0.000000767 0.000017867 19 6 0.000062821 0.000014493 0.000005125 20 6 0.000001828 0.000004005 -0.000008564 21 6 0.000004463 -0.000006493 -0.000004919 22 6 -0.000001802 -0.000001908 -0.000021406 23 6 -0.000030474 -0.000013685 0.000004919 24 6 -0.000010048 -0.000006458 0.000004412 25 6 -0.000016577 0.000006971 0.000009700 26 6 0.000018633 -0.000008328 0.000003157 27 6 0.000007081 -0.000008873 0.000006119 28 6 -0.000043094 0.000016318 0.000028792 29 6 0.000022051 -0.000006811 -0.000015151 30 6 0.000002085 -0.000001198 0.000005882 31 6 -0.000013300 0.000009305 0.000001843 32 1 0.000005454 -0.000002097 -0.000000268 33 1 0.000016881 0.000012061 0.000010551 34 1 -0.000005127 -0.000003639 0.000002855 35 1 -0.000003818 0.000014155 0.000005423 36 1 -0.000000089 0.000008525 0.000003082 37 1 -0.000000137 0.000000061 0.000004037 38 1 -0.000000629 -0.000002264 0.000000913 39 1 -0.000003854 -0.000005983 -0.000003049 40 1 0.000001961 -0.000001363 -0.000005517 41 1 -0.000002197 0.000001318 -0.000004551 42 1 -0.000002391 0.000001194 0.000003984 43 1 0.000000570 0.000005300 0.000001880 44 1 0.000001580 0.000014144 -0.000000145 45 1 0.000011014 -0.000007583 -0.000001133 46 1 -0.000004610 0.000003928 0.000001918 47 1 -0.000009088 0.000002782 0.000002277 48 1 -0.000004262 0.000001592 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062821 RMS 0.000015465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044164 RMS 0.000008344 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= -2.84D-07 DEPred=-3.14D-07 R= 9.06D-01 Trust test= 9.06D-01 RLast= 5.60D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00350 0.00426 0.00524 0.00790 Eigenvalues --- 0.01086 0.01217 0.01366 0.01672 0.01731 Eigenvalues --- 0.01838 0.01874 0.01927 0.02118 0.02121 Eigenvalues --- 0.02183 0.02191 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02255 0.02261 0.02264 0.02281 Eigenvalues --- 0.02292 0.02299 0.02314 0.02317 0.02323 Eigenvalues --- 0.02382 0.02476 0.02556 0.02637 0.02981 Eigenvalues --- 0.03740 0.04540 0.04944 0.05075 0.05378 Eigenvalues --- 0.05483 0.05671 0.05710 0.05975 0.07075 Eigenvalues --- 0.07138 0.07789 0.08163 0.09638 0.12779 Eigenvalues --- 0.15685 0.15858 0.15924 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16100 0.16148 0.16258 0.16988 Eigenvalues --- 0.18913 0.19686 0.20875 0.22012 0.22304 Eigenvalues --- 0.22479 0.22955 0.23283 0.23539 0.23788 Eigenvalues --- 0.23852 0.24399 0.24606 0.24990 0.25008 Eigenvalues --- 0.25015 0.25265 0.25506 0.26235 0.26321 Eigenvalues --- 0.29151 0.29463 0.30107 0.30785 0.31022 Eigenvalues --- 0.31347 0.33435 0.34513 0.34898 0.34980 Eigenvalues --- 0.35032 0.35050 0.35132 0.35420 0.35832 Eigenvalues --- 0.35939 0.35951 0.35995 0.36015 0.36040 Eigenvalues --- 0.36239 0.36334 0.36462 0.36501 0.37090 Eigenvalues --- 0.39021 0.40254 0.41246 0.42159 0.42921 Eigenvalues --- 0.43397 0.44118 0.45042 0.46105 0.46468 Eigenvalues --- 0.47264 0.47320 0.47543 0.47828 0.48316 Eigenvalues --- 0.48411 0.48954 0.49292 0.50051 0.52904 Eigenvalues --- 0.53203 0.53876 0.54508 0.56465 0.60207 Eigenvalues --- 0.64234 0.67107 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.20019900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15247 0.06827 -0.01766 -0.13133 -0.05373 RFO-DIIS coefs: -0.17391 0.05257 0.04740 0.08133 -0.02542 Iteration 1 RMS(Cart)= 0.00147530 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000126 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 3.27119 0.00001 0.00005 -0.00001 0.00004 3.27123 R2 3.23491 -0.00000 -0.00002 -0.00001 -0.00003 3.23488 R3 2.56192 0.00000 -0.00004 0.00002 -0.00002 2.56190 R4 2.54003 0.00003 0.00001 0.00004 0.00006 2.54009 R5 2.65518 0.00003 0.00000 0.00006 0.00006 2.65525 R6 1.83811 0.00000 -0.00004 0.00003 -0.00001 1.83810 R7 2.54863 0.00001 -0.00010 0.00011 0.00002 2.54864 R8 2.53702 -0.00001 0.00004 -0.00009 -0.00005 2.53697 R9 2.72595 0.00001 0.00004 0.00002 0.00005 2.72601 R10 2.49244 0.00000 -0.00004 0.00003 -0.00001 2.49243 R11 2.56235 -0.00001 0.00006 -0.00005 0.00001 2.56236 R12 2.49203 0.00001 -0.00009 0.00013 0.00004 2.49207 R13 2.45972 -0.00003 -0.00001 -0.00003 -0.00004 2.45968 R14 2.60088 0.00000 0.00003 0.00000 0.00003 2.60092 R15 2.19104 -0.00002 0.00002 -0.00002 -0.00001 2.19103 R16 2.03609 -0.00000 -0.00004 0.00003 -0.00000 2.03609 R17 2.03570 -0.00001 0.00001 -0.00001 0.00000 2.03570 R18 2.92509 -0.00002 0.00008 -0.00012 -0.00004 2.92505 R19 2.05272 0.00001 -0.00001 0.00002 0.00002 2.05274 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94854 -0.00002 -0.00007 0.00003 -0.00004 2.94850 R22 2.86648 -0.00001 -0.00008 0.00001 -0.00008 2.86640 R23 2.88948 -0.00001 -0.00001 -0.00003 -0.00004 2.88944 R24 2.83387 0.00001 -0.00011 0.00011 -0.00000 2.83387 R25 2.05900 0.00001 -0.00000 0.00002 0.00002 2.05901 R26 2.05672 -0.00000 -0.00001 -0.00000 -0.00001 2.05671 R27 2.05666 0.00000 0.00002 0.00001 0.00003 2.05668 R28 2.05700 0.00000 -0.00002 0.00001 -0.00001 2.05699 R29 2.58398 0.00000 0.00001 -0.00001 0.00001 2.58398 R30 2.03356 0.00000 -0.00002 0.00001 -0.00001 2.03355 R31 2.77038 -0.00001 0.00004 -0.00005 -0.00001 2.77037 R32 2.69656 0.00001 -0.00001 0.00003 0.00003 2.69659 R33 2.64356 -0.00001 0.00000 -0.00001 -0.00001 2.64355 R34 2.64245 -0.00001 -0.00003 -0.00001 -0.00005 2.64240 R35 2.60989 -0.00001 0.00004 -0.00003 0.00001 2.60991 R36 2.04201 0.00000 -0.00001 0.00001 0.00000 2.04201 R37 2.64328 -0.00001 -0.00004 -0.00000 -0.00004 2.64324 R38 2.04117 0.00000 -0.00002 0.00001 -0.00001 2.04117 R39 2.64096 -0.00001 -0.00003 -0.00000 -0.00003 2.64093 R40 2.61218 -0.00000 0.00004 -0.00002 0.00002 2.61220 R41 2.04143 0.00000 -0.00002 0.00001 -0.00001 2.04141 R42 2.04025 0.00001 -0.00002 0.00002 0.00000 2.04025 R43 2.62878 -0.00001 0.00001 -0.00001 -0.00000 2.62877 R44 2.62672 0.00001 -0.00004 0.00004 0.00000 2.62673 R45 2.61242 -0.00001 -0.00005 0.00000 -0.00004 2.61238 R46 2.03738 -0.00000 0.00002 -0.00002 0.00000 2.03739 R47 2.61188 -0.00001 0.00003 -0.00003 -0.00001 2.61187 R48 2.62291 0.00001 -0.00002 0.00002 -0.00000 2.62291 R49 2.04021 -0.00000 0.00000 -0.00001 -0.00001 2.04020 R50 2.60861 0.00000 0.00002 -0.00000 0.00002 2.60863 R51 2.04057 0.00000 -0.00001 0.00001 0.00000 2.04057 A1 1.56212 0.00000 -0.00009 0.00008 -0.00001 1.56211 A2 1.85424 -0.00000 0.00011 -0.00013 -0.00002 1.85423 A3 1.91574 0.00000 0.00019 -0.00017 0.00002 1.91576 A4 2.12762 -0.00002 -0.00024 0.00015 -0.00010 2.12753 A5 2.23720 0.00002 0.00004 0.00001 0.00006 2.23726 A6 1.78489 -0.00001 -0.00034 0.00032 -0.00003 1.78487 A7 1.78537 -0.00001 -0.00028 0.00025 -0.00004 1.78533 A8 1.95791 0.00001 -0.00002 0.00006 0.00003 1.95795 A9 2.01141 0.00001 0.00038 -0.00035 0.00003 2.01144 A10 2.12125 -0.00000 -0.00019 0.00020 0.00002 2.12127 A11 2.15049 -0.00001 -0.00020 0.00015 -0.00005 2.15044 A12 1.92733 0.00000 0.00005 -0.00004 0.00001 1.92734 A13 2.13888 0.00001 -0.00001 -0.00001 -0.00003 2.13886 A14 2.21689 -0.00001 -0.00003 0.00005 0.00002 2.21691 A15 1.97131 0.00000 0.00008 -0.00009 -0.00001 1.97130 A16 1.87793 -0.00000 -0.00002 0.00001 -0.00001 1.87792 A17 1.88576 -0.00000 -0.00009 0.00001 -0.00008 1.88568 A18 1.93281 0.00001 0.00002 0.00005 0.00006 1.93288 A19 1.89605 -0.00001 0.00007 -0.00006 0.00001 1.89606 A20 1.89829 0.00000 -0.00007 0.00009 0.00003 1.89832 A21 1.91350 -0.00000 0.00010 -0.00012 -0.00002 1.91348 A22 1.92787 0.00000 -0.00020 0.00013 -0.00006 1.92781 A23 1.86758 -0.00001 -0.00002 -0.00003 -0.00005 1.86752 A24 1.90076 -0.00001 0.00004 -0.00001 0.00003 1.90080 A25 1.93951 0.00001 0.00008 -0.00004 0.00004 1.93955 A26 1.91469 0.00001 -0.00001 0.00007 0.00006 1.91475 A27 1.94185 0.00000 0.00002 0.00003 0.00006 1.94190 A28 1.91614 0.00001 -0.00032 0.00037 0.00005 1.91619 A29 1.87959 -0.00000 0.00007 -0.00010 -0.00003 1.87956 A30 1.91630 -0.00001 0.00012 -0.00013 -0.00001 1.91629 A31 1.91162 0.00000 0.00006 -0.00006 0.00000 1.91162 A32 1.89749 -0.00000 0.00004 -0.00011 -0.00007 1.89742 A33 1.91856 -0.00000 0.00011 -0.00006 0.00005 1.91861 A34 1.92605 -0.00000 -0.00001 -0.00000 -0.00001 1.92604 A35 1.92874 0.00000 -0.00010 0.00006 -0.00004 1.92870 A36 1.89854 0.00000 0.00000 0.00000 0.00000 1.89854 A37 1.89723 0.00000 0.00002 -0.00001 0.00002 1.89725 A38 1.89409 -0.00000 -0.00004 0.00001 -0.00002 1.89407 A39 1.98593 -0.00001 0.00007 -0.00008 -0.00001 1.98592 A40 2.15147 -0.00002 -0.00021 0.00001 -0.00020 2.15126 A41 2.14575 0.00002 0.00014 0.00007 0.00022 2.14597 A42 1.92938 -0.00000 0.00011 -0.00007 0.00003 1.92942 A43 2.10525 0.00000 -0.00008 0.00004 -0.00004 2.10521 A44 2.24843 0.00000 -0.00002 0.00004 0.00001 2.24844 A45 1.98937 -0.00001 -0.00007 0.00002 -0.00005 1.98933 A46 2.08562 -0.00001 0.00008 -0.00005 0.00003 2.08565 A47 2.20816 0.00001 -0.00002 0.00003 0.00001 2.20818 A48 2.11557 0.00001 0.00003 0.00000 0.00003 2.11561 A49 2.09192 -0.00000 0.00005 -0.00002 0.00003 2.09195 A50 2.07569 -0.00000 -0.00008 0.00002 -0.00006 2.07563 A51 2.10828 0.00000 0.00004 -0.00002 0.00003 2.10831 A52 2.09867 0.00000 0.00000 0.00002 0.00003 2.09870 A53 2.07615 -0.00000 -0.00005 -0.00001 -0.00005 2.07609 A54 2.08987 0.00001 0.00001 0.00001 0.00003 2.08990 A55 2.09979 -0.00000 0.00001 -0.00001 -0.00001 2.09979 A56 2.09350 -0.00000 -0.00002 -0.00000 -0.00002 2.09348 A57 2.09372 0.00001 0.00001 0.00002 0.00003 2.09375 A58 2.09486 -0.00000 0.00003 -0.00001 0.00002 2.09488 A59 2.09460 -0.00001 -0.00004 -0.00001 -0.00005 2.09455 A60 2.08965 0.00000 0.00001 0.00001 0.00002 2.08967 A61 2.09343 -0.00000 -0.00001 0.00000 -0.00001 2.09342 A62 2.10010 -0.00000 -0.00000 -0.00001 -0.00001 2.10009 A63 2.10826 0.00000 0.00005 -0.00001 0.00004 2.10830 A64 2.08213 0.00000 -0.00004 0.00004 -0.00000 2.08213 A65 2.09277 -0.00001 -0.00000 -0.00003 -0.00003 2.09273 A66 2.10377 -0.00001 0.00001 -0.00001 -0.00000 2.10377 A67 2.13463 0.00001 -0.00002 -0.00000 -0.00002 2.13461 A68 2.04476 0.00000 0.00001 0.00001 0.00002 2.04478 A69 2.08943 -0.00001 0.00000 -0.00003 -0.00003 2.08940 A70 2.09041 0.00001 0.00005 0.00001 0.00006 2.09047 A71 2.10335 -0.00000 -0.00005 0.00001 -0.00004 2.10331 A72 2.06834 -0.00000 -0.00002 -0.00001 -0.00003 2.06831 A73 2.07465 -0.00001 0.00002 -0.00004 -0.00002 2.07463 A74 2.14020 0.00001 -0.00000 0.00005 0.00005 2.14024 A75 2.06261 -0.00001 -0.00000 -0.00003 -0.00003 2.06258 A76 2.10000 0.00000 0.00000 0.00003 0.00003 2.10003 A77 2.12057 0.00000 -0.00000 -0.00000 -0.00000 2.12056 A78 2.07783 0.00000 -0.00001 0.00002 0.00001 2.07784 A79 2.12169 -0.00000 0.00001 -0.00001 -0.00000 2.12169 A80 2.08366 -0.00000 -0.00000 -0.00001 -0.00001 2.08365 A81 2.07377 0.00001 -0.00001 0.00002 0.00001 2.07378 A82 2.05770 -0.00000 0.00001 -0.00000 0.00001 2.05771 A83 2.15153 -0.00001 -0.00000 -0.00002 -0.00002 2.15151 A84 3.14188 -0.00003 0.00007 -0.00031 -0.00023 3.14165 A85 3.14074 0.00004 -0.00041 0.00079 0.00038 3.14111 D1 0.00082 -0.00001 -0.00031 -0.00007 -0.00038 0.00044 D2 3.13373 -0.00001 -0.00010 -0.00029 -0.00039 3.13333 D3 0.00509 0.00001 0.00023 0.00014 0.00037 0.00546 D4 -3.12075 0.00000 0.00011 -0.00009 0.00003 -3.12073 D5 1.24647 -0.00001 -0.00077 0.00025 -0.00052 1.24595 D6 -0.84825 0.00001 -0.00076 0.00025 -0.00051 -0.84876 D7 -2.93159 0.00000 -0.00062 0.00011 -0.00051 -2.93210 D8 0.00644 -0.00000 0.00010 -0.00007 0.00003 0.00648 D9 3.07625 -0.00000 -0.00003 -0.00016 -0.00020 3.07605 D10 -0.00814 0.00000 -0.00010 0.00005 -0.00005 -0.00819 D11 -3.13750 0.00001 -0.00009 -0.00001 -0.00010 -3.13759 D12 -3.07219 0.00000 0.00006 0.00015 0.00021 -3.07198 D13 0.08164 0.00001 0.00007 0.00008 0.00016 0.08180 D14 -1.34659 0.00001 -0.00016 0.00013 -0.00004 -1.34663 D15 2.79801 -0.00000 -0.00022 0.00012 -0.00011 2.79790 D16 0.75117 -0.00000 -0.00009 -0.00000 -0.00009 0.75108 D17 1.70902 0.00001 -0.00032 0.00001 -0.00032 1.70870 D18 -0.42957 -0.00000 -0.00038 -0.00000 -0.00038 -0.42995 D19 -2.47640 -0.00000 -0.00025 -0.00012 -0.00037 -2.47677 D20 -0.00290 0.00000 -0.00008 0.00007 -0.00001 -0.00291 D21 3.13056 -0.00000 0.00009 -0.00018 -0.00009 3.13047 D22 -0.00174 -0.00000 0.00002 -0.00004 -0.00002 -0.00176 D23 -3.13505 0.00000 -0.00015 0.00021 0.00006 -3.13499 D24 0.00583 0.00000 0.00005 -0.00001 0.00004 0.00587 D25 3.13451 -0.00001 0.00003 0.00006 0.00009 3.13460 D26 -0.00652 0.00001 0.00030 -0.00002 0.00028 -0.00624 D27 -3.13946 0.00000 0.00009 0.00020 0.00029 -3.13917 D28 0.01067 0.00000 -0.00012 0.00013 0.00002 0.01069 D29 -3.13841 -0.00000 -0.00004 0.00006 0.00001 -3.13840 D30 1.25104 -0.00001 0.00023 -0.00021 0.00002 1.25105 D31 -2.92096 -0.00002 0.00007 -0.00012 -0.00005 -2.92101 D32 -0.80987 -0.00000 0.00014 -0.00007 0.00007 -0.80980 D33 -2.92453 -0.00000 0.00027 -0.00022 0.00005 -2.92448 D34 -0.81334 -0.00001 0.00011 -0.00014 -0.00002 -0.81336 D35 1.29775 0.00000 0.00018 -0.00008 0.00010 1.29785 D36 -0.84083 0.00000 0.00024 -0.00012 0.00012 -0.84070 D37 1.27036 -0.00000 0.00009 -0.00003 0.00005 1.27042 D38 -2.90173 0.00001 0.00015 0.00002 0.00018 -2.90156 D39 -0.98102 0.00001 -0.00009 0.00012 0.00003 -0.98099 D40 1.14388 -0.00000 -0.00014 0.00022 0.00008 1.14396 D41 -3.07610 0.00000 -0.00023 0.00024 0.00001 -3.07609 D42 -3.08338 0.00002 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-0.00012 0.00042 3.09718 D61 -1.09239 0.00000 0.00062 -0.00017 0.00045 -1.09194 D62 1.00264 0.00000 0.00051 -0.00011 0.00039 1.00303 D63 2.29662 0.00001 0.00050 0.00041 0.00092 2.29753 D64 -0.85445 0.00001 0.00073 0.00017 0.00090 -0.85354 D65 -1.84647 0.00001 0.00040 0.00061 0.00101 -1.84546 D66 1.28565 0.00001 0.00063 0.00037 0.00100 1.28665 D67 0.24454 0.00000 0.00057 0.00039 0.00096 0.24550 D68 -2.90653 0.00001 0.00081 0.00015 0.00095 -2.90557 D69 -0.00987 -0.00001 -0.00012 -0.00018 -0.00030 -0.01017 D70 3.13983 -0.00001 -0.00020 -0.00010 -0.00030 3.13954 D71 3.11433 0.00000 0.00001 0.00007 0.00008 3.11441 D72 -0.01915 0.00000 -0.00007 0.00015 0.00008 -0.01907 D73 2.94791 0.00001 0.00104 0.00023 0.00127 2.94918 D74 -0.19247 0.00001 0.00103 0.00023 0.00126 -0.19120 D75 -0.20220 0.00001 0.00113 0.00014 0.00126 -0.20093 D76 2.94061 0.00001 0.00111 0.00014 0.00126 2.94187 D77 3.13786 0.00000 0.00001 0.00001 0.00002 3.13788 D78 -0.01747 0.00000 0.00005 -0.00001 0.00004 -0.01743 D79 -0.00494 0.00000 0.00003 0.00000 0.00003 -0.00491 D80 3.12291 0.00000 0.00006 -0.00001 0.00005 3.12296 D81 -3.14059 -0.00000 0.00004 -0.00004 0.00000 -3.14059 D82 -0.00598 0.00000 -0.00002 0.00004 0.00002 -0.00596 D83 0.00219 -0.00000 0.00002 -0.00003 -0.00001 0.00219 D84 3.13680 0.00000 -0.00004 0.00005 0.00001 3.13682 D85 0.00450 0.00000 -0.00006 0.00003 -0.00003 0.00447 D86 3.13883 -0.00000 0.00000 -0.00002 -0.00001 3.13882 D87 -3.12353 0.00000 -0.00009 0.00005 -0.00005 -3.12358 D88 0.01080 -0.00000 -0.00003 -0.00000 -0.00003 0.01076 D89 3.13780 -0.00000 0.00004 -0.00004 -0.00001 3.13779 D90 -0.00127 -0.00000 0.00004 -0.00004 0.00000 -0.00127 D91 0.00344 -0.00000 -0.00003 0.00000 -0.00002 0.00342 D92 -3.13563 -0.00000 -0.00002 0.00001 -0.00001 -3.13564 D93 -3.14051 0.00000 0.00001 0.00002 0.00003 -3.14048 D94 0.00369 0.00000 0.00001 -0.00001 -0.00000 0.00368 D95 -0.00143 0.00000 0.00000 0.00001 0.00002 -0.00141 D96 -3.14043 -0.00000 0.00000 -0.00002 -0.00001 -3.14044 D97 0.00095 -0.00000 -0.00004 0.00002 -0.00002 0.00093 D98 -3.13362 -0.00000 0.00002 -0.00006 -0.00003 -3.13366 D99 3.13993 0.00000 -0.00004 0.00005 0.00002 3.13995 D100 0.00536 -0.00000 0.00003 -0.00003 -0.00000 0.00536 D101 3.13378 -0.00000 0.00003 -0.00002 0.00000 3.13378 D102 -0.00891 -0.00000 0.00008 -0.00006 0.00002 -0.00889 D103 -0.00138 0.00000 0.00000 -0.00002 -0.00002 -0.00141 D104 3.13912 -0.00000 0.00005 -0.00007 -0.00001 3.13911 D105 0.02849 -0.00000 0.00004 -0.00006 -0.00002 0.02847 D106 -3.13395 0.00000 0.00005 -0.00000 0.00005 -3.13389 D107 -3.11966 -0.00000 0.00007 -0.00006 0.00001 -3.11965 D108 0.00109 -0.00000 0.00008 -0.00000 0.00008 0.00117 D109 3.14125 -0.00000 -0.00001 -0.00001 -0.00003 3.14123 D110 -0.00134 -0.00000 -0.00011 0.00007 -0.00004 -0.00138 D111 0.00076 0.00000 -0.00007 0.00003 -0.00004 0.00072 D112 3.14136 0.00000 -0.00016 0.00011 -0.00006 3.14130 D113 -3.13828 -0.00000 0.00004 0.00000 0.00004 -3.13824 D114 -0.00090 0.00000 -0.00002 0.00004 0.00002 -0.00087 D115 0.00432 -0.00000 0.00014 -0.00008 0.00006 0.00437 D116 -3.14149 0.00000 0.00008 -0.00004 0.00004 -3.14145 D117 -0.00449 0.00000 -0.00005 0.00005 -0.00000 -0.00449 D118 3.13437 0.00000 -0.00007 0.00005 -0.00002 3.13435 D119 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 D120 -0.00296 0.00000 -0.00002 0.00001 -0.00000 -0.00296 D121 3.12283 0.00000 -0.00004 0.00005 0.00001 3.12284 D122 0.00190 -0.00000 -0.00006 -0.00001 -0.00007 0.00184 D123 -0.01609 0.00000 -0.00002 0.00005 0.00002 -0.01607 D124 -3.13702 -0.00000 -0.00004 -0.00001 -0.00005 -3.13707 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008891 0.000006 NO RMS Displacement 0.001475 0.000004 NO Predicted change in Energy=-1.268955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901301 8.106408 6.708324 2 9 0 -1.697636 11.030145 3.032424 3 9 0 2.323391 9.168919 -0.072610 4 8 0 1.177623 8.316141 4.494118 5 7 0 1.077962 11.288244 4.980412 6 7 0 2.364207 11.072938 5.324162 7 7 0 2.154937 13.027609 4.210956 8 7 0 -0.480570 7.325695 6.511615 9 7 0 3.576531 4.011536 12.026812 10 6 0 2.965889 12.143256 4.842507 11 6 0 0.974094 12.449868 4.315456 12 6 0 0.046055 10.314508 5.241044 13 6 0 0.063625 9.133936 4.240122 14 6 0 -1.257843 8.319150 4.396074 15 6 0 -1.261415 7.089232 3.487664 16 6 0 -1.427746 7.895878 5.824648 17 6 0 -2.169355 7.377571 8.073388 18 6 0 -0.876747 7.028519 7.795771 19 6 0 2.820084 4.522162 11.311721 20 6 0 0.069239 6.385018 8.712408 21 6 0 -0.207842 6.272658 10.078986 22 6 0 0.687643 5.660831 10.934101 23 6 0 1.889385 5.151081 10.431654 24 6 0 2.179577 5.260459 9.068979 25 6 0 1.274161 5.872053 8.222234 26 6 0 0.193526 9.629473 2.812412 27 6 0 1.222529 9.171331 1.996089 28 6 0 1.319396 9.627275 0.694630 29 6 0 0.425822 10.532360 0.153645 30 6 0 -0.602993 10.999366 0.959835 31 6 0 -0.697105 10.541856 2.258841 32 1 0 4.026554 12.293470 4.957944 33 1 0 0.033724 12.824793 3.947217 34 1 0 0.990786 7.853629 5.329151 35 1 0 -2.084921 8.974601 4.124933 36 1 0 -2.725802 7.236060 8.983528 37 1 0 -1.124690 6.676892 10.483519 38 1 0 0.466827 5.580664 11.988386 39 1 0 3.107533 4.865454 8.681876 40 1 0 1.492160 5.951545 7.167810 41 1 0 1.938717 8.464500 2.383188 42 1 0 0.536595 10.863468 -0.867969 43 1 0 -1.327563 11.712233 0.595370 44 1 0 -0.908792 10.831467 5.209573 45 1 0 0.198610 9.922308 6.243654 46 1 0 -0.411286 6.451730 3.723055 47 1 0 -2.177120 6.517915 3.627622 48 1 0 -1.195814 7.386808 2.442675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848638 0.000000 3 F 8.625972 5.410550 0.000000 4 O 4.645892 4.215387 4.784874 0.000000 5 N 5.379990 3.400767 5.619222 3.013272 0.000000 6 N 6.200143 4.663954 5.722945 3.113982 1.348683 7 N 7.484691 4.496790 5.767738 4.820088 2.185710 8 N 2.551107 5.225799 7.389972 2.793006 4.524975 9 N 9.328269 12.568880 13.212304 9.001437 10.432885 10 C 7.362155 5.124830 5.780818 4.238642 2.077097 11 C 6.293659 3.286324 5.642726 4.142589 1.342507 12 C 3.964280 2.903549 5.893518 2.414916 1.442541 13 C 3.992320 2.855903 4.869027 1.405097 2.493582 14 C 2.844769 3.066342 5.789342 2.437441 3.822690 15 C 3.754534 3.991031 5.463650 2.909839 5.033158 16 C 1.731060 4.206304 7.104176 2.955483 4.301100 17 C 1.711826 6.243007 9.473699 4.989424 5.950205 18 C 2.538346 6.275057 8.759772 4.096256 5.467394 19 C 8.171434 11.459075 12.306179 7.973184 9.428697 20 C 3.975380 7.547269 9.487247 4.769876 6.243953 21 C 4.688148 8.631756 10.855891 6.106234 7.266695 22 C 6.059584 9.846603 11.667478 6.983132 8.201618 23 C 6.748913 10.108349 11.254819 6.765984 8.248589 24 C 6.283903 9.206631 9.943108 5.591999 7.366419 25 C 4.971794 7.897570 8.987471 4.458893 6.315301 26 C 5.203442 2.363637 3.615493 2.349771 2.869489 27 C 6.351786 3.613384 2.343378 2.640742 3.661748 28 C 7.502788 4.066424 1.344155 4.021851 4.602720 29 C 7.740724 3.611680 2.347537 4.931181 4.928928 30 C 6.833487 2.344102 3.602805 4.781365 4.367390 31 C 5.530623 1.355699 4.055122 3.669453 3.333903 32 H 8.281937 6.170086 6.161986 4.914335 3.115313 33 H 6.204936 2.656165 5.896355 4.683540 2.125772 34 H 4.136950 4.753191 5.717066 0.972679 3.453375 35 H 2.845021 2.359836 6.090184 3.348741 4.011062 36 H 2.442306 7.132170 10.547223 6.046329 6.849362 37 H 4.410437 8.648577 11.381182 6.622741 7.510022 38 H 6.752979 10.704719 12.719671 8.009501 9.058789 39 H 7.106671 9.644137 9.786506 5.759262 7.685845 40 H 4.914983 7.284806 7.966563 3.583138 5.782441 41 H 6.500831 4.497455 2.583626 2.248844 3.931921 42 H 8.764743 4.498070 2.587804 5.970911 5.888724 43 H 7.269583 2.557622 4.499345 5.745402 5.019453 44 H 3.693547 2.324162 6.411905 3.345425 2.051427 45 H 3.622548 3.890379 6.706525 2.568874 2.057868 46 H 4.224921 4.805575 5.410051 2.568112 5.214468 47 H 3.540970 4.576504 6.401104 3.903682 5.931411 48 H 4.649976 3.724720 4.678395 3.271893 5.179901 6 7 8 9 10 6 N 0.000000 7 N 2.259150 0.000000 8 N 4.852281 6.689600 0.000000 9 N 9.811149 12.016576 7.606650 0.000000 10 C 1.318937 1.355941 6.154096 10.867935 0.000000 11 C 2.201327 1.318748 5.761624 11.723615 2.083037 12 C 2.440483 3.587392 3.290089 9.911527 3.468225 13 C 3.198054 4.419855 2.953907 9.960524 4.223981 14 C 4.643699 5.818154 2.463051 10.007741 5.715156 15 C 5.691026 6.889044 3.132078 10.285669 6.726727 16 C 4.972234 6.463303 1.301604 8.865537 6.189415 17 C 6.462752 8.095728 2.300831 7.744351 7.714991 18 C 5.741947 7.617813 1.376345 6.843654 7.046145 19 C 8.886583 11.099815 6.464916 1.159443 9.997653 20 C 6.222836 8.290791 2.455739 5.377713 7.518247 21 C 7.229556 9.254505 3.729532 4.819562 8.482760 22 C 7.973280 10.080826 4.867739 3.501410 9.182580 23 C 7.834559 10.040283 5.070734 2.586417 9.015983 24 C 6.916838 9.161310 4.228675 3.501438 8.115063 25 C 6.052786 8.250338 2.849275 4.820504 7.322055 26 C 3.619991 4.165379 4.409751 11.309780 4.257509 27 C 3.999451 4.543776 5.166903 11.523030 4.469199 28 C 4.961264 4.962353 6.509567 12.847161 5.123083 29 C 5.548316 5.067335 7.178303 13.907560 5.570669 30 C 5.277976 4.721200 6.658311 13.739584 5.396345 31 C 4.364616 4.257213 5.336354 12.502893 4.759972 32 H 2.094567 2.144737 6.885263 10.897791 1.077450 33 H 3.224302 2.147146 6.089393 12.470158 3.140641 34 H 3.500037 5.419933 1.960057 8.142875 4.747500 35 H 5.063192 5.866061 3.314979 10.914383 6.005495 36 H 7.349883 8.952156 3.340577 7.705748 8.580442 37 H 7.623423 9.509605 4.075764 5.620263 8.856353 38 H 8.841776 10.899317 5.825609 3.483374 10.018809 39 H 7.096452 9.355069 4.861821 3.483926 8.229655 40 H 5.512547 7.697593 2.492096 5.631886 6.776150 41 H 3.954026 4.920310 4.918713 10.747596 4.542751 42 H 6.459608 5.753088 8.246740 14.915280 6.336313 43 H 6.033187 5.189459 7.413573 14.629722 6.054559 44 H 3.283894 3.899578 3.764190 10.635052 4.107150 45 H 2.619012 4.195470 2.697311 8.932665 3.814926 46 H 5.623386 7.075714 2.923128 9.529408 6.712075 47 H 6.652077 7.841116 3.442122 10.484886 7.718222 48 H 5.879139 6.795071 4.131777 11.226016 6.760382 11 12 13 14 15 11 C 0.000000 12 C 2.505540 0.000000 13 C 3.439481 1.547870 0.000000 14 C 4.695836 2.528948 1.560280 0.000000 15 C 5.866784 3.896950 2.550047 1.529026 0.000000 16 C 5.365195 2.891791 2.503537 1.499617 2.477870 17 C 7.052057 4.642824 4.771262 3.903853 4.683627 18 C 6.702927 4.263322 4.237891 3.656351 4.325672 19 C 10.733309 8.837400 8.881106 8.881035 9.190449 20 C 7.545486 5.243262 5.249564 4.912510 5.437326 21 C 8.530720 6.309256 6.507914 6.130753 6.724756 22 C 9.485754 7.381006 7.567114 7.321023 7.828703 23 C 9.566500 7.549919 7.584959 7.507992 7.867844 24 C 8.702687 6.689426 6.542090 6.558010 6.807049 25 C 7.656409 5.489184 5.287957 5.199887 5.506979 26 C 3.289841 2.527701 1.516835 2.516228 3.004271 27 C 4.023678 3.636025 2.525894 3.555050 3.567899 28 C 4.603982 4.771118 3.793529 4.696173 4.572011 29 C 4.614988 5.106204 4.334291 5.072596 5.081100 30 C 3.981375 4.383952 3.832034 4.406827 4.702402 31 C 3.265437 3.081803 2.546846 3.134105 3.707973 32 H 3.123262 4.454302 5.118860 6.635945 7.563626 33 H 1.077248 2.824123 3.702581 4.708549 5.897901 34 H 4.706726 2.637462 1.919583 2.478645 3.007954 35 H 4.633719 2.753563 2.157523 1.089583 2.153809 36 H 7.916054 5.582671 5.820887 4.936874 5.689508 37 H 8.705006 6.487405 6.813894 6.306483 7.009330 38 H 10.311020 8.253057 8.533693 8.253302 8.804821 39 H 9.007803 7.134715 6.871280 7.025142 7.142320 40 H 7.115653 4.983884 4.554085 4.566245 4.734975 41 H 4.532915 3.895130 2.722558 3.780321 3.654048 42 H 5.438379 6.153213 5.413647 6.115857 6.037320 43 H 4.436302 5.042098 4.676242 5.095412 5.453611 44 H 2.638925 1.086264 2.183355 2.663711 4.134445 45 H 3.272290 1.087346 2.157288 2.846915 4.213487 46 H 6.184487 4.175465 2.772567 2.157978 1.088364 47 H 6.752135 4.686123 3.498522 2.163338 1.088350 48 H 5.818109 4.236099 2.805256 2.165381 1.088511 16 17 18 19 20 16 C 0.000000 17 C 2.423934 0.000000 18 C 2.222889 1.367385 0.000000 19 C 7.715827 6.598080 5.684215 0.000000 20 C 3.586477 2.530773 1.466018 4.218271 0.000000 21 C 4.714064 3.015094 2.496364 3.708397 1.398905 22 C 5.964630 4.392415 3.763908 2.446726 2.417187 23 C 6.305694 5.195388 4.257246 1.426975 2.791297 24 C 5.521222 4.938276 3.753427 2.446472 2.417706 25 C 4.140601 3.761188 2.479050 3.709046 1.398299 26 C 3.835028 6.191295 5.722264 10.257762 6.734381 27 C 4.827898 7.187212 6.529541 10.533184 7.362239 28 C 6.071377 8.466323 7.874185 11.875895 8.738415 29 C 6.522809 8.911227 8.507390 12.897970 9.517354 30 C 5.829088 8.134711 7.910283 12.682002 9.046905 31 C 4.500003 6.781532 6.559985 11.426372 7.714605 32 H 7.059701 8.500667 7.734037 10.110355 8.041527 33 H 5.473102 7.179907 7.016916 11.442613 8.011180 34 H 2.469129 4.212358 3.201984 7.087746 3.801644 35 H 2.117677 4.260039 4.326889 9.774109 5.691333 36 H 3.478337 1.076110 2.207452 6.598680 2.934286 37 H 4.825230 2.718640 2.721967 4.570561 2.155803 38 H 6.851371 5.050301 4.634598 2.667605 3.396630 39 H 6.157594 5.875929 4.619364 2.667689 3.397240 40 H 3.756376 4.032408 2.676926 4.580231 2.144385 41 H 4.847685 7.101834 6.267769 9.799875 6.919409 42 H 7.579997 9.971034 9.579392 13.920177 10.585772 43 H 6.474562 8.684392 8.601522 13.555083 9.809005 44 H 3.043898 4.660456 4.599115 9.536669 5.744329 45 H 2.631923 3.928215 3.455354 7.856144 4.315542 46 H 2.745076 4.782612 4.139607 8.470704 5.012883 47 H 2.699493 4.528123 4.396037 9.380856 5.560471 48 H 3.427928 5.714263 5.374552 10.148577 6.474063 21 22 23 24 25 21 C 0.000000 22 C 1.381103 0.000000 23 C 2.404303 1.398744 0.000000 24 C 2.782881 2.421744 1.397519 0.000000 25 C 2.409221 2.782597 2.404130 1.382318 0.000000 26 C 8.014512 9.052961 8.999155 7.885259 6.674739 27 C 8.705257 9.617577 9.368344 8.138589 7.046473 28 C 10.082265 10.999026 10.731768 9.483603 8.412405 29 C 10.819381 11.832945 11.693488 10.504846 9.356295 30 C 10.278951 11.386469 11.407442 10.316780 9.086004 31 C 8.923011 10.049979 10.126464 9.085507 7.826558 32 H 8.966904 9.531772 9.248930 8.353154 7.711410 33 H 8.977050 10.028285 10.216519 9.383830 8.255606 34 H 5.147535 6.026253 5.843525 4.703622 3.518077 35 H 6.802549 8.064301 8.377897 7.511617 6.139797 36 H 2.910034 4.235291 5.267273 5.288955 4.294157 37 H 1.080584 2.126018 3.378674 3.863338 3.393473 38 H 2.140056 1.080140 2.152121 3.399850 3.862719 39 H 3.863140 3.400149 2.151091 1.080269 2.141441 40 H 3.386453 3.862216 3.383963 2.136489 1.079653 41 H 8.284757 9.085365 8.703964 7.417796 6.423151 42 H 11.893930 12.898803 12.733534 11.525452 10.396634 43 H 10.990075 12.147835 12.253569 11.212826 9.952171 44 H 6.707105 7.877456 8.207723 7.447762 6.199773 45 H 5.309889 6.356071 6.569831 5.799959 4.634236 46 H 6.361707 7.337053 7.210414 6.058927 4.839355 47 H 6.749689 7.894688 8.043603 7.083104 5.782640 48 H 7.780146 8.867397 8.851030 7.734503 6.465180 26 27 28 29 30 26 C 0.000000 27 C 1.391087 0.000000 28 C 2.398456 1.382413 0.000000 29 C 2.817483 2.425230 1.382142 0.000000 30 C 2.437845 2.783534 2.376667 1.387983 0.000000 31 C 1.390003 2.373262 2.710994 2.385981 1.380430 32 H 5.137342 5.136428 5.710792 6.256843 6.252382 33 H 3.394611 4.309053 4.738818 4.449740 3.558376 34 H 3.181701 3.591566 4.973188 5.854968 5.614866 35 H 2.709777 3.938261 4.876714 4.949906 4.039013 36 H 7.234194 8.255840 9.528240 9.938066 9.113091 37 H 8.324740 9.152492 10.511929 11.134407 10.471699 38 H 10.033247 10.644716 12.027089 12.828955 12.334333 39 H 8.101723 8.172733 9.469344 10.584712 10.536735 40 H 5.846631 6.098067 7.445999 8.445085 8.270980 41 H 2.141749 1.078138 2.141690 3.396433 3.861576 42 H 3.896876 3.396566 2.140716 1.079629 2.158240 43 H 3.401011 3.862792 3.370948 2.159069 1.079822 44 H 2.899358 4.198221 5.176834 5.237659 4.264033 45 H 3.443719 4.433304 5.668763 6.124704 5.451730 46 H 3.360524 3.612201 4.717066 5.485707 5.324766 47 H 3.995788 4.610870 5.522335 5.912663 5.447785 48 H 2.663930 3.038477 3.794949 4.214719 3.949788 31 32 33 34 35 31 C 0.000000 32 H 5.715441 0.000000 33 H 2.931983 4.152898 0.000000 34 H 4.416147 5.391277 5.247684 0.000000 35 H 2.804394 7.004208 4.398206 3.488079 0.000000 36 H 7.763074 9.347568 8.013323 5.248703 5.199923 37 H 9.097588 9.413460 9.047753 5.694511 6.828845 38 H 10.983270 10.351837 10.831684 7.055941 8.936673 39 H 9.378283 8.359886 9.757887 4.964933 8.038184 40 H 7.068368 7.178209 7.729217 2.692576 5.585112 41 H 3.358337 5.064529 5.008726 3.154431 4.414016 42 H 3.376742 6.940172 5.223571 6.904326 5.947204 43 H 2.129412 6.930834 3.784940 6.532401 4.530567 44 H 2.972458 5.153485 2.540714 3.534150 2.451056 45 H 4.130966 4.682799 3.704758 2.396517 3.256016 46 H 4.353706 7.439442 6.392512 2.551602 3.054086 47 H 4.500679 8.579764 6.690790 3.836008 2.508211 48 H 3.199506 7.594409 5.774694 3.651149 2.478224 36 37 38 39 40 36 H 0.000000 37 H 2.264112 0.000000 38 H 4.686405 2.449341 0.000000 39 H 6.303853 4.943575 4.291604 0.000000 40 H 4.768439 4.285785 4.942349 2.466053 0.000000 41 H 8.175040 8.842814 10.136212 7.347974 5.422819 42 H 10.993330 12.212434 13.899595 11.566565 9.466459 43 H 9.610015 11.098257 13.062036 11.486515 9.183319 44 H 5.520074 6.717262 8.684214 7.986305 5.780390 45 H 4.824420 5.500936 7.205814 6.322857 4.277183 46 H 5.800407 6.801728 8.357364 6.283968 3.967320 47 H 5.431621 6.938025 8.818802 7.496910 5.130041 48 H 6.719103 8.072435 9.856325 7.987718 5.622463 41 42 43 44 45 41 H 0.000000 42 H 4.276800 0.000000 43 H 4.940916 2.517310 0.000000 44 H 4.658250 6.247134 4.716142 0.000000 45 H 4.478434 7.181588 6.118509 1.766984 0.000000 46 H 3.371795 6.437346 6.188285 4.651811 4.332471 47 H 4.719949 6.816041 6.074309 4.766336 4.906894 48 H 3.315153 5.103800 4.705231 4.427616 4.777094 46 47 48 46 H 0.000000 47 H 1.769649 0.000000 48 H 1.768963 1.766928 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389272 0.0704013 0.0657545 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7061589926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6663048401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000135 -0.000476 0.000621 Rot= 1.000000 0.000020 -0.000005 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2409 2175. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013065 A.U. after 7 cycles NFock= 7 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 -0.000006199 -0.000010385 -0.000000108 2 9 0.000002406 0.000010712 0.000008402 3 9 0.000000728 -0.000004033 -0.000007155 4 8 0.000027840 -0.000011272 -0.000003893 5 7 -0.000005918 -0.000006820 0.000000372 6 7 0.000011710 -0.000011310 0.000007283 7 7 0.000011916 -0.000015725 0.000003829 8 7 -0.000016608 0.000010588 -0.000002042 9 7 -0.000022530 -0.000008791 -0.000012622 10 6 -0.000002634 0.000012777 -0.000010377 11 6 0.000001913 -0.000014564 -0.000009470 12 6 0.000002380 -0.000002128 -0.000003059 13 6 -0.000032238 -0.000000876 -0.000004753 14 6 0.000031746 0.000032170 0.000006084 15 6 -0.000020770 0.000001987 0.000004728 16 6 0.000010163 -0.000012572 0.000018463 17 6 -0.000001866 0.000010215 0.000005547 18 6 -0.000002739 -0.000003543 0.000001382 19 6 0.000025632 0.000001693 0.000005015 20 6 -0.000004124 0.000002443 -0.000006371 21 6 0.000002338 -0.000005585 0.000012085 22 6 -0.000018219 0.000007208 -0.000013148 23 6 -0.000006781 -0.000011328 -0.000000107 24 6 -0.000012011 0.000000730 -0.000010467 25 6 0.000007317 -0.000007104 -0.000000401 26 6 0.000011941 0.000000652 -0.000003415 27 6 0.000006491 -0.000010614 0.000011812 28 6 -0.000018575 0.000009367 -0.000004738 29 6 0.000017446 -0.000003608 -0.000006580 30 6 -0.000001721 0.000001410 0.000012839 31 6 -0.000009229 0.000002363 -0.000016043 32 1 0.000006879 -0.000006182 -0.000000946 33 1 0.000017635 0.000017033 0.000012363 34 1 -0.000009016 0.000000766 0.000000644 35 1 -0.000001280 0.000005909 0.000003904 36 1 0.000000514 0.000011082 0.000006884 37 1 0.000000397 -0.000001194 0.000003573 38 1 -0.000003584 -0.000001228 0.000003311 39 1 0.000000094 -0.000007120 -0.000006708 40 1 0.000002959 -0.000004826 -0.000001573 41 1 -0.000006151 0.000003702 -0.000000652 42 1 -0.000000413 0.000000827 0.000001748 43 1 0.000000828 0.000004919 0.000001737 44 1 0.000000149 0.000008649 -0.000004677 45 1 0.000004703 -0.000006498 -0.000002313 46 1 0.000000495 0.000004431 0.000002638 47 1 -0.000000495 0.000006403 0.000002369 48 1 -0.000003519 -0.000000730 -0.000005395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032238 RMS 0.000009759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021146 RMS 0.000005713 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= -1.22D-07 DEPred=-1.27D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 4.04D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00322 0.00427 0.00467 0.00788 Eigenvalues --- 0.01096 0.01234 0.01365 0.01673 0.01742 Eigenvalues --- 0.01845 0.01882 0.01927 0.02120 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02234 Eigenvalues --- 0.02247 0.02256 0.02261 0.02267 0.02281 Eigenvalues --- 0.02297 0.02301 0.02314 0.02317 0.02333 Eigenvalues --- 0.02394 0.02504 0.02559 0.02732 0.03725 Eigenvalues --- 0.03845 0.04545 0.04963 0.05107 0.05401 Eigenvalues --- 0.05532 0.05668 0.05697 0.06034 0.06962 Eigenvalues --- 0.07192 0.07804 0.08098 0.09678 0.12718 Eigenvalues --- 0.15641 0.15853 0.15946 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16101 0.16161 0.16445 0.16901 Eigenvalues --- 0.18943 0.19937 0.21052 0.22015 0.22331 Eigenvalues --- 0.22546 0.22955 0.23217 0.23559 0.23840 Eigenvalues --- 0.23940 0.24356 0.24601 0.24990 0.25014 Eigenvalues --- 0.25118 0.25234 0.25590 0.25808 0.26235 Eigenvalues --- 0.29330 0.29577 0.30044 0.30909 0.31082 Eigenvalues --- 0.31455 0.33520 0.34556 0.34883 0.34982 Eigenvalues --- 0.35051 0.35103 0.35189 0.35470 0.35833 Eigenvalues --- 0.35950 0.35989 0.36000 0.36016 0.36037 Eigenvalues --- 0.36261 0.36343 0.36450 0.36490 0.37315 Eigenvalues --- 0.38999 0.40560 0.41204 0.42159 0.42924 Eigenvalues --- 0.43301 0.43974 0.45047 0.46102 0.46717 Eigenvalues --- 0.47287 0.47485 0.47685 0.47868 0.48337 Eigenvalues --- 0.48439 0.48942 0.50037 0.50711 0.53099 Eigenvalues --- 0.53527 0.53925 0.54502 0.56425 0.60235 Eigenvalues --- 0.64246 0.66813 1.28673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.43720977D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67320 -0.27676 -0.48225 -0.02291 0.14750 RFO-DIIS coefs: -0.00934 -0.07897 0.04121 0.00831 0.00000 Iteration 1 RMS(Cart)= 0.00174098 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27123 0.00001 0.00001 0.00002 0.00003 3.27126 R2 3.23488 -0.00000 -0.00002 -0.00000 -0.00003 3.23486 R3 2.56190 0.00001 -0.00002 0.00000 -0.00001 2.56189 R4 2.54009 0.00001 0.00006 -0.00001 0.00005 2.54014 R5 2.65525 0.00002 0.00004 0.00005 0.00009 2.65534 R6 1.83810 0.00000 -0.00001 -0.00000 -0.00001 1.83809 R7 2.54864 0.00001 -0.00001 0.00003 0.00002 2.54866 R8 2.53697 0.00000 -0.00004 0.00002 -0.00003 2.53694 R9 2.72601 -0.00001 0.00006 -0.00003 0.00002 2.72603 R10 2.49243 0.00001 -0.00001 0.00001 0.00000 2.49243 R11 2.56236 -0.00002 0.00000 -0.00002 -0.00002 2.56234 R12 2.49207 -0.00000 0.00002 -0.00001 0.00002 2.49209 R13 2.45968 -0.00002 -0.00003 -0.00002 -0.00005 2.45963 R14 2.60092 -0.00000 0.00003 -0.00001 0.00002 2.60093 R15 2.19103 -0.00002 -0.00001 -0.00000 -0.00001 2.19102 R16 2.03609 0.00000 -0.00001 0.00001 -0.00000 2.03609 R17 2.03570 -0.00001 -0.00000 -0.00001 -0.00001 2.03570 R18 2.92505 -0.00001 -0.00001 -0.00004 -0.00005 2.92500 R19 2.05274 0.00001 0.00002 0.00000 0.00002 2.05277 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94850 -0.00002 -0.00003 -0.00006 -0.00009 2.94841 R22 2.86640 0.00001 -0.00011 0.00008 -0.00003 2.86637 R23 2.88944 0.00000 -0.00005 0.00003 -0.00002 2.88942 R24 2.83387 0.00002 -0.00002 0.00006 0.00004 2.83390 R25 2.05901 0.00000 0.00001 0.00001 0.00002 2.05903 R26 2.05671 0.00000 -0.00001 0.00001 -0.00000 2.05671 R27 2.05668 -0.00000 0.00004 -0.00003 0.00001 2.05669 R28 2.05699 0.00000 -0.00001 0.00002 0.00001 2.05700 R29 2.58398 0.00000 0.00001 0.00000 0.00001 2.58400 R30 2.03355 0.00000 -0.00002 0.00001 -0.00000 2.03355 R31 2.77037 -0.00001 0.00001 -0.00001 -0.00001 2.77036 R32 2.69659 0.00000 0.00004 -0.00002 0.00002 2.69661 R33 2.64355 0.00001 -0.00002 0.00003 0.00001 2.64356 R34 2.64240 0.00001 -0.00007 0.00006 -0.00000 2.64240 R35 2.60991 -0.00002 0.00002 -0.00005 -0.00002 2.60988 R36 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04201 R37 2.64324 0.00001 -0.00006 0.00005 -0.00001 2.64324 R38 2.04117 0.00000 -0.00001 0.00002 0.00001 2.04117 R39 2.64093 0.00000 -0.00005 0.00003 -0.00001 2.64091 R40 2.61220 -0.00001 0.00004 -0.00004 -0.00000 2.61220 R41 2.04141 0.00001 -0.00002 0.00002 0.00000 2.04142 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62877 -0.00000 -0.00002 0.00002 -0.00000 2.62877 R44 2.62673 0.00001 0.00003 -0.00003 0.00000 2.62673 R45 2.61238 0.00001 -0.00006 0.00005 -0.00001 2.61237 R46 2.03739 -0.00001 0.00001 -0.00003 -0.00001 2.03737 R47 2.61187 -0.00001 -0.00002 0.00000 -0.00002 2.61185 R48 2.62291 0.00001 0.00000 0.00001 0.00001 2.62292 R49 2.04020 -0.00000 -0.00001 0.00000 -0.00001 2.04020 R50 2.60863 -0.00001 0.00002 -0.00002 0.00000 2.60864 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 -0.00001 0.00001 -0.00000 1.56211 A2 1.85423 -0.00001 -0.00003 -0.00005 -0.00008 1.85414 A3 1.91576 -0.00000 0.00005 -0.00004 0.00002 1.91578 A4 2.12753 -0.00001 -0.00012 0.00006 -0.00006 2.12746 A5 2.23726 0.00001 0.00005 -0.00001 0.00004 2.23730 A6 1.78487 -0.00000 -0.00010 0.00006 -0.00004 1.78483 A7 1.78533 0.00001 -0.00009 0.00007 -0.00003 1.78531 A8 1.95795 0.00001 0.00006 -0.00002 0.00003 1.95798 A9 2.01144 0.00000 0.00011 -0.00007 0.00004 2.01148 A10 2.12127 -0.00000 -0.00002 0.00002 -0.00000 2.12127 A11 2.15044 -0.00000 -0.00009 0.00005 -0.00004 2.15040 A12 1.92734 -0.00000 0.00002 -0.00002 0.00001 1.92735 A13 2.13886 0.00001 -0.00000 0.00006 0.00006 2.13891 A14 2.21691 -0.00001 -0.00002 -0.00005 -0.00007 2.21684 A15 1.97130 0.00000 0.00003 -0.00005 -0.00002 1.97128 A16 1.87792 0.00000 -0.00002 -0.00001 -0.00003 1.87789 A17 1.88568 -0.00000 -0.00011 0.00009 -0.00002 1.88566 A18 1.93288 0.00000 0.00010 -0.00006 0.00004 1.93292 A19 1.89606 -0.00001 -0.00003 0.00001 -0.00002 1.89603 A20 1.89832 0.00000 0.00003 0.00002 0.00006 1.89837 A21 1.91348 -0.00000 -0.00006 0.00006 0.00000 1.91348 A22 1.92781 -0.00000 -0.00014 0.00009 -0.00005 1.92776 A23 1.86752 -0.00000 -0.00018 0.00022 0.00004 1.86756 A24 1.90080 -0.00001 0.00011 -0.00013 -0.00003 1.90077 A25 1.93955 0.00000 0.00013 -0.00014 -0.00001 1.93954 A26 1.91475 0.00001 0.00014 -0.00010 0.00004 1.91479 A27 1.94190 -0.00001 0.00007 -0.00006 0.00001 1.94191 A28 1.91619 0.00002 0.00000 0.00012 0.00012 1.91631 A29 1.87956 0.00000 0.00001 -0.00001 -0.00000 1.87956 A30 1.91629 -0.00001 -0.00005 -0.00003 -0.00008 1.91621 A31 1.91162 0.00000 0.00002 -0.00002 -0.00000 1.91162 A32 1.89742 -0.00000 -0.00005 0.00000 -0.00005 1.89737 A33 1.91861 -0.00001 0.00006 -0.00008 -0.00001 1.91859 A34 1.92604 0.00000 0.00001 -0.00001 -0.00000 1.92603 A35 1.92870 0.00001 -0.00006 0.00009 0.00003 1.92874 A36 1.89854 0.00000 -0.00000 0.00000 -0.00000 1.89854 A37 1.89725 -0.00000 0.00002 -0.00002 -0.00001 1.89725 A38 1.89407 -0.00000 -0.00002 0.00001 -0.00001 1.89406 A39 1.98592 -0.00000 -0.00002 0.00000 -0.00001 1.98591 A40 2.15126 0.00000 -0.00017 0.00004 -0.00013 2.15113 A41 2.14597 0.00000 0.00019 -0.00005 0.00014 2.14611 A42 1.92942 -0.00001 0.00006 -0.00004 0.00002 1.92944 A43 2.10521 0.00000 -0.00007 0.00002 -0.00005 2.10515 A44 2.24844 0.00000 0.00002 0.00002 0.00004 2.24848 A45 1.98933 0.00000 -0.00008 0.00005 -0.00004 1.98929 A46 2.08565 -0.00001 0.00005 -0.00005 0.00000 2.08566 A47 2.20818 0.00001 0.00003 -0.00000 0.00003 2.20821 A48 2.11561 -0.00000 0.00005 -0.00004 0.00001 2.11561 A49 2.09195 0.00000 0.00004 0.00000 0.00004 2.09199 A50 2.07563 0.00000 -0.00009 0.00004 -0.00005 2.07558 A51 2.10831 -0.00000 0.00004 -0.00002 0.00002 2.10833 A52 2.09870 0.00000 0.00002 0.00004 0.00006 2.09876 A53 2.07609 -0.00000 -0.00006 -0.00001 -0.00008 2.07602 A54 2.08990 0.00000 0.00004 -0.00002 0.00002 2.08992 A55 2.09979 -0.00000 0.00000 -0.00002 -0.00002 2.09977 A56 2.09348 0.00000 -0.00004 0.00004 -0.00000 2.09348 A57 2.09375 0.00000 0.00004 -0.00002 0.00002 2.09377 A58 2.09488 -0.00000 0.00003 -0.00002 0.00001 2.09489 A59 2.09455 0.00000 -0.00008 0.00005 -0.00003 2.09452 A60 2.08967 -0.00000 0.00004 -0.00003 0.00001 2.08968 A61 2.09342 0.00000 -0.00003 0.00004 0.00001 2.09343 A62 2.10009 -0.00000 -0.00001 -0.00001 -0.00002 2.10007 A63 2.10830 -0.00000 0.00005 -0.00002 0.00003 2.10833 A64 2.08213 0.00001 -0.00001 0.00006 0.00005 2.08218 A65 2.09273 -0.00001 -0.00003 -0.00004 -0.00007 2.09266 A66 2.10377 -0.00000 -0.00011 0.00015 0.00005 2.10382 A67 2.13461 0.00000 0.00008 -0.00014 -0.00006 2.13455 A68 2.04478 0.00000 0.00003 -0.00001 0.00002 2.04480 A69 2.08940 -0.00000 -0.00002 -0.00001 -0.00003 2.08937 A70 2.09047 -0.00000 0.00006 -0.00002 0.00004 2.09051 A71 2.10331 0.00000 -0.00004 0.00003 -0.00001 2.10330 A72 2.06831 0.00000 -0.00003 0.00001 -0.00002 2.06829 A73 2.07463 -0.00001 -0.00002 -0.00001 -0.00003 2.07460 A74 2.14024 0.00000 0.00005 -0.00001 0.00004 2.14029 A75 2.06258 -0.00000 -0.00003 0.00000 -0.00003 2.06256 A76 2.10003 0.00000 0.00004 -0.00001 0.00003 2.10006 A77 2.12056 0.00000 -0.00001 0.00000 -0.00000 2.12056 A78 2.07784 0.00000 0.00002 -0.00001 0.00001 2.07785 A79 2.12169 -0.00000 -0.00001 0.00001 0.00000 2.12169 A80 2.08365 -0.00000 -0.00001 0.00000 -0.00001 2.08364 A81 2.07378 -0.00000 0.00007 -0.00010 -0.00003 2.07375 A82 2.05771 0.00000 -0.00002 0.00007 0.00004 2.05775 A83 2.15151 -0.00000 -0.00004 0.00003 -0.00001 2.15150 A84 3.14165 -0.00001 -0.00037 0.00027 -0.00010 3.14155 A85 3.14111 0.00002 0.00010 0.00004 0.00014 3.14126 D1 0.00044 0.00001 0.00010 0.00004 0.00014 0.00058 D2 3.13333 0.00000 -0.00011 -0.00006 -0.00017 3.13317 D3 0.00546 -0.00001 -0.00009 -0.00008 -0.00017 0.00529 D4 -3.12073 -0.00001 -0.00021 -0.00008 -0.00029 -3.12102 D5 1.24595 -0.00000 -0.00029 -0.00007 -0.00036 1.24559 D6 -0.84876 0.00001 -0.00029 -0.00000 -0.00030 -0.84906 D7 -2.93210 -0.00000 -0.00028 -0.00007 -0.00035 -2.93245 D8 0.00648 -0.00000 0.00002 -0.00001 0.00000 0.00648 D9 3.07605 0.00000 -0.00020 0.00011 -0.00009 3.07596 D10 -0.00819 0.00000 -0.00000 -0.00001 -0.00001 -0.00820 D11 -3.13759 0.00001 -0.00010 0.00029 0.00020 -3.13739 D12 -3.07198 0.00000 0.00024 -0.00014 0.00009 -3.07189 D13 0.08180 0.00001 0.00015 0.00016 0.00031 0.08210 D14 -1.34663 0.00001 0.00035 -0.00012 0.00023 -1.34640 D15 2.79790 0.00000 0.00022 -0.00001 0.00022 2.79812 D16 0.75108 -0.00000 0.00025 -0.00007 0.00018 0.75126 D17 1.70870 0.00001 0.00009 0.00003 0.00012 1.70882 D18 -0.42995 0.00000 -0.00004 0.00014 0.00010 -0.42985 D19 -2.47677 -0.00000 -0.00000 0.00007 0.00007 -2.47671 D20 -0.00291 0.00000 -0.00003 0.00003 0.00000 -0.00291 D21 3.13047 -0.00000 -0.00008 0.00004 -0.00004 3.13043 D22 -0.00176 0.00000 0.00003 -0.00004 -0.00001 -0.00177 D23 -3.13499 0.00000 0.00008 -0.00004 0.00004 -3.13495 D24 0.00587 -0.00000 -0.00001 0.00003 0.00001 0.00589 D25 3.13460 -0.00001 0.00008 -0.00029 -0.00021 3.13439 D26 -0.00624 -0.00000 -0.00008 0.00001 -0.00007 -0.00631 D27 -3.13917 -0.00000 0.00013 0.00011 0.00024 -3.13893 D28 0.01069 -0.00000 0.00000 -0.00008 -0.00007 0.01062 D29 -3.13840 0.00000 0.00018 -0.00008 0.00011 -3.13829 D30 1.25105 -0.00001 -0.00036 0.00005 -0.00031 1.25074 D31 -2.92101 -0.00001 -0.00050 0.00011 -0.00039 -2.92139 D32 -0.80980 -0.00000 -0.00018 -0.00018 -0.00036 -0.81015 D33 -2.92448 -0.00000 -0.00030 -0.00004 -0.00034 -2.92482 D34 -0.81336 -0.00001 -0.00044 0.00002 -0.00041 -0.81377 D35 1.29785 0.00000 -0.00011 -0.00027 -0.00038 1.29747 D36 -0.84070 -0.00000 -0.00022 -0.00004 -0.00026 -0.84097 D37 1.27042 -0.00001 -0.00036 0.00002 -0.00033 1.27008 D38 -2.90156 0.00000 -0.00003 -0.00027 -0.00031 -2.90186 D39 -0.98099 0.00000 0.00000 -0.00005 -0.00004 -0.98103 D40 1.14396 -0.00000 -0.00001 -0.00004 -0.00005 1.14391 D41 -3.07609 0.00000 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-0.00031 0.00006 3.08537 D60 3.09718 0.00000 0.00047 -0.00029 0.00018 3.09736 D61 -1.09194 -0.00000 0.00051 -0.00035 0.00016 -1.09178 D62 1.00303 0.00000 0.00045 -0.00028 0.00017 1.00320 D63 2.29753 0.00001 0.00092 0.00027 0.00119 2.29872 D64 -0.85354 0.00001 0.00069 0.00016 0.00085 -0.85269 D65 -1.84546 0.00001 0.00098 0.00026 0.00123 -1.84423 D66 1.28665 0.00000 0.00075 0.00015 0.00090 1.28755 D67 0.24550 0.00000 0.00094 0.00021 0.00115 0.24665 D68 -2.90557 0.00000 0.00071 0.00011 0.00081 -2.90476 D69 -0.01017 0.00001 0.00007 0.00010 0.00017 -0.01000 D70 3.13954 0.00000 -0.00012 0.00010 -0.00002 3.13952 D71 3.11441 0.00000 0.00020 0.00010 0.00030 3.11471 D72 -0.01907 0.00000 0.00001 0.00010 0.00011 -0.01896 D73 2.94918 0.00000 0.00157 0.00013 0.00170 2.95087 D74 -0.19120 0.00000 0.00161 0.00010 0.00170 -0.18950 D75 -0.20093 0.00001 0.00177 0.00013 0.00190 -0.19904 D76 2.94187 0.00001 0.00181 0.00010 0.00191 2.94378 D77 3.13788 0.00000 0.00009 0.00001 0.00010 3.13798 D78 -0.01743 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-0.00000 -0.00002 0.00002 0.00000 -3.14044 D97 0.00093 0.00000 -0.00001 0.00003 0.00002 0.00096 D98 -3.13366 -0.00000 -0.00004 0.00001 -0.00003 -3.13369 D99 3.13995 0.00000 0.00003 0.00002 0.00005 3.14000 D100 0.00536 -0.00000 -0.00000 -0.00000 -0.00001 0.00535 D101 3.13378 -0.00000 0.00003 -0.00003 -0.00000 3.13378 D102 -0.00889 -0.00000 0.00005 -0.00005 -0.00000 -0.00890 D103 -0.00141 -0.00000 -0.00008 0.00006 -0.00002 -0.00142 D104 3.13911 -0.00000 -0.00006 0.00004 -0.00002 3.13909 D105 0.02847 0.00000 -0.00004 0.00012 0.00008 0.02855 D106 -3.13389 -0.00000 0.00004 -0.00005 -0.00001 -3.13390 D107 -3.11965 0.00000 0.00007 0.00003 0.00010 -3.11956 D108 0.00117 -0.00000 0.00015 -0.00014 0.00001 0.00118 D109 3.14123 0.00000 -0.00001 0.00001 -0.00000 3.14123 D110 -0.00138 0.00000 -0.00005 0.00007 0.00002 -0.00136 D111 0.00072 0.00000 -0.00002 0.00003 0.00000 0.00073 D112 3.14130 0.00000 -0.00006 0.00009 0.00002 3.14132 D113 -3.13824 -0.00000 0.00006 -0.00006 0.00000 -3.13823 D114 -0.00087 -0.00000 0.00000 0.00001 0.00002 -0.00086 D115 0.00437 -0.00000 0.00010 -0.00012 -0.00002 0.00436 D116 -3.14145 -0.00000 0.00004 -0.00005 -0.00000 -3.14145 D117 -0.00449 0.00000 -0.00003 0.00004 0.00001 -0.00448 D118 3.13435 -0.00000 -0.00006 0.00005 -0.00001 3.13434 D119 3.14138 -0.00000 0.00003 -0.00003 -0.00000 3.14138 D120 -0.00296 -0.00000 -0.00000 -0.00002 -0.00002 -0.00298 D121 3.12284 -0.00000 -0.00002 -0.00008 -0.00009 3.12274 D122 0.00184 0.00000 -0.00010 0.00009 -0.00001 0.00183 D123 -0.01607 -0.00000 0.00002 -0.00009 -0.00008 -0.01614 D124 -3.13707 0.00000 -0.00007 0.00008 0.00001 -3.13706 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010790 0.000006 NO RMS Displacement 0.001741 0.000004 NO Predicted change in Energy=-6.929603D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901935 8.105107 6.707802 2 9 0 -1.697433 11.030601 3.033066 3 9 0 2.322245 9.168919 -0.073439 4 8 0 1.177327 8.315493 4.493527 5 7 0 1.078920 11.287344 4.980504 6 7 0 2.365070 11.071124 5.324078 7 7 0 2.156914 13.026212 4.211352 8 7 0 -0.480662 7.325983 6.511665 9 7 0 3.577097 4.013788 12.027655 10 6 0 2.967350 12.141188 4.842601 11 6 0 0.975714 12.449176 4.315837 12 6 0 0.046480 10.314103 5.240947 13 6 0 0.063498 9.133703 4.239856 14 6 0 -1.258121 8.319293 4.396021 15 6 0 -1.262285 7.089510 3.487444 16 6 0 -1.427936 7.895764 5.824551 17 6 0 -2.169915 7.376545 8.072956 18 6 0 -0.877033 7.028241 7.795640 19 6 0 2.820609 4.524029 11.312342 20 6 0 0.069111 6.385198 8.712430 21 6 0 -0.209211 6.270547 10.078572 22 6 0 0.686476 5.659283 10.933859 23 6 0 1.889688 5.152360 10.432076 24 6 0 2.181098 5.263976 9.069850 25 6 0 1.275470 5.874993 8.222916 26 6 0 0.193230 9.629433 2.812215 27 6 0 1.221916 9.171187 1.995552 28 6 0 1.318541 9.627378 0.694166 29 6 0 0.425088 10.532800 0.153569 30 6 0 -0.603408 10.999906 0.960123 31 6 0 -0.697311 10.542161 2.259062 32 1 0 4.028114 12.290742 4.957983 33 1 0 0.035549 12.824916 3.947922 34 1 0 0.990573 7.853199 5.328695 35 1 0 -2.085090 8.975024 4.125182 36 1 0 -2.726517 7.234747 8.982955 37 1 0 -1.127249 6.672476 10.482698 38 1 0 0.464656 5.577360 11.987800 39 1 0 3.110181 4.871164 8.683211 40 1 0 1.494517 5.956190 7.168843 41 1 0 1.938038 8.464109 2.382301 42 1 0 0.535681 10.864086 -0.868003 43 1 0 -1.327883 11.713044 0.595994 44 1 0 -0.908086 10.831609 5.209517 45 1 0 0.198832 9.921648 6.243487 46 1 0 -0.412375 6.451651 3.722657 47 1 0 -2.178196 6.518529 3.627444 48 1 0 -1.196695 7.387173 2.442476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849024 0.000000 3 F 8.626065 5.410550 0.000000 4 O 4.646252 4.215329 4.785013 0.000000 5 N 5.381208 3.400966 5.619246 3.013092 0.000000 6 N 6.201072 4.664152 5.723060 3.113527 1.348694 7 N 7.486087 4.497423 5.767623 4.819760 2.185710 8 N 2.551092 5.225455 7.390284 2.793016 4.524282 9 N 9.328322 12.568173 13.213119 9.001481 10.431099 10 C 7.363249 5.125234 5.780830 4.238157 2.077074 11 C 6.295125 3.286879 5.642604 4.142409 1.342492 12 C 3.965410 2.903333 5.893493 2.414931 1.442554 13 C 3.992814 2.855774 4.869055 1.405144 2.493554 14 C 2.844703 3.066241 5.789383 2.437401 3.822657 15 C 3.753744 3.990992 5.463761 2.909801 5.033118 16 C 1.731078 4.206212 7.104299 2.955536 4.301111 17 C 1.711812 6.243065 9.473957 4.989786 5.950843 18 C 2.538358 6.274876 8.760154 4.096507 5.467240 19 C 8.171501 11.458386 12.306884 7.973194 9.426987 20 C 3.975391 7.546895 9.487740 4.770045 6.243238 21 C 4.688120 8.632039 10.856895 6.107129 7.267588 22 C 6.059564 9.846655 11.668500 6.983858 8.201921 23 C 6.748969 10.107745 11.255475 6.766036 8.247121 24 C 6.283989 9.205419 9.943251 5.591247 7.363321 25 C 4.971890 7.896392 8.987503 4.458029 6.312323 26 C 5.203769 2.363610 3.615492 2.349829 2.869598 27 C 6.352005 3.613372 2.343386 2.640847 3.661762 28 C 7.502903 4.066397 1.344182 4.021956 4.602782 29 C 7.740849 3.611703 2.347533 4.931282 4.929111 30 C 6.833660 2.344126 3.602805 4.781425 4.367644 31 C 5.530903 1.355692 4.055129 3.669488 3.334147 32 H 8.282934 6.170506 6.162060 4.913788 3.115294 33 H 6.206637 2.657019 5.896324 4.683613 2.125789 34 H 4.137271 4.753017 5.717300 0.972676 3.452882 35 H 2.844981 2.359744 6.090206 3.348734 4.011154 36 H 2.442257 7.132230 10.547478 6.046732 6.850147 37 H 4.410418 8.649589 11.382587 6.624255 7.512545 38 H 6.752913 10.705127 12.720984 8.010581 9.059991 39 H 7.106770 9.642405 9.786239 5.757846 7.681369 40 H 4.915200 7.283052 7.966016 3.581095 5.777781 41 H 6.501091 4.497447 2.583609 2.249009 3.931844 42 H 8.764815 4.498095 2.587805 5.971016 5.888912 43 H 7.269735 2.557658 4.499350 5.745449 5.019746 44 H 3.695147 2.323705 6.411646 3.345508 2.051423 45 H 3.623557 3.890039 6.706641 2.568958 2.057864 46 H 4.224087 4.805590 5.410364 2.568131 5.214409 47 H 3.539722 4.576376 6.401178 3.903679 5.931372 48 H 4.649331 3.724796 4.678396 3.271784 5.179898 6 7 8 9 10 6 N 0.000000 7 N 2.259172 0.000000 8 N 4.851250 6.688860 0.000000 9 N 9.808820 12.013962 7.606720 0.000000 10 C 1.318938 1.355932 6.153109 10.865147 0.000000 11 C 2.201337 1.318757 5.761058 11.721565 2.083015 12 C 2.440461 3.587413 3.289599 9.910531 3.468199 13 C 3.197870 4.419822 2.953824 9.960357 4.223816 14 C 4.643423 5.818217 2.463139 10.007924 5.714973 15 C 5.690710 6.889077 3.132533 10.286636 6.726493 16 C 4.971949 6.463363 1.301578 8.865585 6.189216 17 C 6.463152 8.096429 2.300818 7.744413 7.715472 18 C 5.741495 7.617586 1.376356 6.843694 7.045705 19 C 8.884328 11.097373 6.464971 1.159436 9.995009 20 C 6.221757 8.289855 2.455748 5.377757 7.517099 21 C 7.230331 9.255368 3.729673 4.819545 8.483535 22 C 7.973415 10.080969 4.867844 3.501390 9.182641 23 C 7.832586 10.038245 5.070781 2.586420 9.013728 24 C 6.912859 9.157395 4.228611 3.501485 8.110725 25 C 6.048990 8.246789 2.849167 4.820540 7.318073 26 C 3.620058 4.165543 4.409755 11.309747 4.257597 27 C 3.999456 4.543700 5.167090 11.523399 4.469131 28 C 4.961423 4.962412 6.509750 12.847624 5.123215 29 C 5.548647 5.067734 7.178401 13.907789 5.571089 30 C 5.278356 4.721841 6.658257 13.739459 5.396895 31 C 4.364894 4.257762 5.336231 12.502624 4.760389 32 H 2.094567 2.144706 6.884172 10.894570 1.077450 33 H 3.224323 2.147116 6.089130 12.468385 3.140605 34 H 3.499187 5.419305 1.960078 8.142926 4.746660 35 H 5.063093 5.866357 3.314940 10.914362 6.005534 36 H 7.350471 8.953053 3.340578 7.705863 8.581131 37 H 7.625993 9.512385 4.076059 5.620177 8.859077 38 H 8.842975 10.900564 5.825751 3.483337 10.020039 39 H 7.090731 9.349388 4.861677 3.484022 8.223377 40 H 5.506685 7.692252 2.491897 5.631884 6.770143 41 H 3.953851 4.919971 4.919053 10.748242 4.542408 42 H 6.459984 5.753523 8.246854 14.915588 6.336798 43 H 6.033635 5.190283 7.413450 14.629431 6.055247 44 H 3.283907 3.899595 3.764000 10.634217 4.107144 45 H 2.619006 4.195471 2.696499 8.931522 3.814909 46 H 5.623014 7.075657 2.923642 9.530585 6.711754 47 H 6.651764 7.841178 3.442722 10.486213 7.718002 48 H 5.878886 6.795173 4.132160 11.226953 6.760217 11 12 13 14 15 11 C 0.000000 12 C 2.505562 0.000000 13 C 3.439516 1.547842 0.000000 14 C 4.695996 2.528863 1.560233 0.000000 15 C 5.866932 3.896875 2.550009 1.529017 0.000000 16 C 5.365381 2.891861 2.503623 1.499637 2.477812 17 C 7.052836 4.643482 4.771624 3.903843 4.683278 18 C 6.702853 4.263358 4.238062 3.656427 4.325820 19 C 10.731387 8.836435 8.880925 8.881192 9.191341 20 C 7.544785 5.242900 5.249593 4.912602 5.437752 21 C 8.531625 6.310178 6.508659 6.130984 6.724778 22 C 9.486016 7.381476 7.567653 7.321232 7.828940 23 C 9.564896 7.549094 7.584831 7.508137 7.868633 24 C 8.699464 6.687366 6.541243 6.558038 6.808282 25 C 7.653431 5.487099 5.287045 5.199886 5.508171 26 C 3.290002 2.527657 1.516819 2.516213 3.004274 27 C 4.023624 3.636000 2.525913 3.555074 3.567965 28 C 4.603974 4.771053 3.793517 4.696169 4.572072 29 C 4.615210 5.106132 4.334277 5.072593 5.081161 30 C 3.981813 4.383849 3.831987 4.406782 4.702411 31 C 3.265890 3.081699 2.546788 3.134046 3.707953 32 H 3.123235 4.454277 5.118670 6.635698 7.563307 33 H 1.077244 2.824219 3.702844 4.709035 5.898414 34 H 4.706283 2.637244 1.919565 2.478658 3.008121 35 H 4.634070 2.753480 2.157489 1.089594 2.153806 36 H 7.916992 5.583419 5.821272 4.936840 5.689086 37 H 8.707634 6.489610 6.815321 6.306883 7.008975 38 H 10.312228 8.254189 8.534585 8.253561 8.804827 39 H 9.003119 7.131692 6.869856 7.025073 7.143914 40 H 7.111094 4.980462 4.552293 4.566159 4.736778 41 H 4.532702 3.895167 2.722640 3.780406 3.654166 42 H 5.438597 6.153135 5.413631 6.115851 6.037385 43 H 4.436856 5.041974 4.676181 5.095353 5.453609 44 H 2.638918 1.086277 2.183369 2.663838 4.134525 45 H 3.272273 1.087344 2.157245 2.846644 4.213269 46 H 6.184574 4.175438 2.772608 2.157959 1.088364 47 H 6.752304 4.686038 3.498482 2.163331 1.088354 48 H 5.818309 4.236017 2.805179 2.165400 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.423932 0.000000 18 C 2.222900 1.367393 0.000000 19 C 7.715866 6.598167 5.684262 0.000000 20 C 3.586476 2.530797 1.466014 4.218322 0.000000 21 C 4.714162 3.014978 2.496371 3.708412 1.398911 22 C 5.964698 4.392349 3.763911 2.446748 2.417196 23 C 6.305727 5.195462 4.257284 1.426984 2.791339 24 C 5.521178 4.938427 3.753452 2.446481 2.417721 25 C 4.140541 3.761360 2.479076 3.709058 1.398297 26 C 3.835095 6.191555 5.722429 10.257702 6.734464 27 C 4.828006 7.187495 6.529841 10.533493 7.362550 28 C 6.071447 8.466529 7.874453 11.876282 8.738728 29 C 6.522859 8.911379 8.507568 12.898142 9.517532 30 C 5.829082 8.134807 7.910328 12.681850 9.046882 31 C 4.499993 6.781670 6.560002 11.426091 7.714512 32 H 7.059409 8.501056 7.733479 10.107314 8.040213 33 H 5.473578 7.180858 7.017064 11.440978 8.010719 34 H 2.469184 4.212701 3.202238 7.087767 3.801813 35 H 2.117666 4.259959 4.326850 9.774074 5.691276 36 H 3.478329 1.076109 2.207476 6.598836 2.934357 37 H 4.825473 2.718405 2.722032 4.570527 2.155842 38 H 6.851464 5.050153 4.634587 2.667632 3.396632 39 H 6.157488 5.876118 4.619377 2.667712 3.397243 40 H 3.756302 4.032728 2.677017 4.580196 2.144410 41 H 4.847874 7.102227 6.268220 9.800449 6.919920 42 H 7.580039 9.971155 9.579571 13.920418 10.585972 43 H 6.474523 8.684423 8.601486 13.554780 9.808877 44 H 3.044289 4.661434 4.599414 9.535891 5.744205 45 H 2.631746 3.928800 3.455210 7.855018 4.314972 46 H 2.744956 4.782204 4.139753 8.471790 5.013390 47 H 2.699434 4.527564 4.396213 9.382097 5.561047 48 H 3.427910 5.713981 5.374699 10.149427 6.474454 21 22 23 24 25 21 C 0.000000 22 C 1.381091 0.000000 23 C 2.404305 1.398741 0.000000 24 C 2.782855 2.421712 1.397512 0.000000 25 C 2.409191 2.782562 2.404132 1.382317 0.000000 26 C 8.015238 9.053535 8.999136 7.884595 6.674036 27 C 8.706150 9.618393 9.368662 8.138305 7.046121 28 C 10.083126 10.999846 10.732143 9.483426 8.412154 29 C 10.820112 11.833602 11.693669 10.504482 9.355891 30 C 10.279511 11.386899 11.407332 10.316105 9.085322 31 C 8.923546 10.050346 10.126237 9.084674 7.825719 32 H 8.967615 9.531731 9.246354 8.348315 7.707054 33 H 8.978003 10.028625 10.215195 9.381116 8.253146 34 H 5.148360 6.026907 5.843581 4.702942 3.517241 35 H 6.802645 8.064354 8.377860 7.511456 6.139624 36 H 2.909792 4.235167 5.267413 5.289250 4.294472 37 H 1.080583 2.125960 3.378642 3.863311 3.393472 38 H 2.140037 1.080143 2.152120 3.399826 3.862688 39 H 3.863116 3.400131 2.151094 1.080272 2.141427 40 H 3.386449 3.862180 3.383932 2.136441 1.079651 41 H 8.285830 9.086396 8.704533 7.417765 6.423029 42 H 11.894661 12.899482 12.733771 11.525170 10.396304 43 H 10.990519 12.148132 12.253320 11.212032 9.951394 44 H 6.708161 7.878051 8.207103 7.446057 6.198108 45 H 5.310831 6.356504 6.568819 5.797552 4.631707 46 H 6.361739 7.337353 7.211376 6.060457 4.840835 47 H 6.749478 7.894830 8.044695 7.084993 5.784489 48 H 7.780228 8.867668 8.851772 7.735602 6.466203 26 27 28 29 30 26 C 0.000000 27 C 1.391087 0.000000 28 C 2.398429 1.382409 0.000000 29 C 2.817486 2.425248 1.382133 0.000000 30 C 2.437841 2.783547 2.376647 1.387991 0.000000 31 C 1.390004 2.373276 2.710975 2.385994 1.380432 32 H 5.137434 5.136377 5.710992 6.257360 6.253010 33 H 3.394967 4.309170 4.738907 4.450016 3.558914 34 H 3.181735 3.591720 4.973343 5.855080 5.614887 35 H 2.709774 3.938285 4.876693 4.949885 4.038951 36 H 7.234464 8.256132 9.528442 9.938200 9.113169 37 H 8.326078 9.153894 10.513263 11.135653 10.472846 38 H 10.034159 10.645847 12.028215 12.829925 12.335090 39 H 8.100514 8.171935 9.468706 10.583886 10.535574 40 H 5.845193 6.097003 7.445135 8.444117 8.269738 41 H 2.141766 1.078130 2.141676 3.396432 3.861581 42 H 3.896876 3.396582 2.140721 1.079625 2.158243 43 H 3.401008 3.862807 3.370934 2.159079 1.079825 44 H 2.899169 4.198033 5.176527 5.237294 4.263625 45 H 3.443697 4.433378 5.668801 6.124687 5.451620 46 H 3.360649 3.612433 4.717317 5.485938 5.324914 47 H 3.995746 4.610903 5.522340 5.912637 5.447688 48 H 2.663893 3.038441 3.794933 4.214765 3.949835 31 32 33 34 35 31 C 0.000000 32 H 5.715885 0.000000 33 H 2.932626 4.152847 0.000000 34 H 4.416119 5.390350 5.247530 0.000000 35 H 2.804327 7.004199 4.398886 3.488070 0.000000 36 H 7.763208 9.348183 8.014397 5.249081 5.199803 37 H 9.098764 9.416218 9.050299 5.695878 6.829144 38 H 10.983978 10.353071 10.832860 7.056892 8.936784 39 H 9.376934 8.352848 9.753896 4.963673 8.037919 40 H 7.066908 7.171721 7.725433 2.690492 5.584874 41 H 3.358356 5.064156 5.008719 3.154701 4.414094 42 H 3.376750 6.940789 5.223803 6.904450 5.947174 43 H 2.129410 6.931622 3.785582 6.532389 4.530484 44 H 2.972101 5.153485 2.540736 3.534125 2.451128 45 H 4.130829 4.682791 3.704759 2.396284 3.255704 46 H 4.353800 7.439016 6.392956 2.551853 3.054081 47 H 4.500568 8.579456 6.691329 3.836234 2.508143 48 H 3.199527 7.594169 5.775278 3.651244 2.478309 36 37 38 39 40 36 H 0.000000 37 H 2.263413 0.000000 38 H 4.686109 2.449239 0.000000 39 H 6.304238 4.943551 4.291599 0.000000 40 H 4.768945 4.285833 4.942315 2.465961 0.000000 41 H 8.175453 8.844341 10.137544 7.347424 5.421932 42 H 10.993425 12.213654 13.900582 11.565848 9.465606 43 H 9.610017 11.099302 13.062660 11.485244 9.182029 44 H 5.521136 6.719588 8.685430 7.983729 5.777645 45 H 4.825121 5.503320 7.206986 6.319462 4.273166 46 H 5.799933 6.801321 8.357401 6.285971 3.969624 47 H 5.430940 6.937052 8.818504 7.499435 5.132889 48 H 6.718739 8.072224 9.856406 7.989134 5.623956 41 42 43 44 45 41 H 0.000000 42 H 4.276794 0.000000 43 H 4.940923 2.517317 0.000000 44 H 4.658179 6.246740 4.715692 0.000000 45 H 4.478617 7.181569 6.118344 1.767029 0.000000 46 H 3.372089 6.437589 6.188411 4.651937 4.332324 47 H 4.720069 6.816013 6.074184 4.766424 4.906644 48 H 3.315112 5.103853 4.705302 4.427635 4.776897 46 47 48 46 H 0.000000 47 H 1.769650 0.000000 48 H 1.768962 1.766929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389206 0.0704114 0.0657503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7110098621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6711560352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000297 -0.000589 0.000707 Rot= 1.000000 0.000022 -0.000010 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013072 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 0.000004640 0.000002429 2 9 -0.000003750 0.000015006 -0.000003385 3 9 -0.000011766 0.000000969 0.000003674 4 8 0.000007807 0.000004057 -0.000015741 5 7 -0.000007787 -0.000032106 0.000004718 6 7 0.000004573 0.000006200 -0.000003011 7 7 0.000002014 -0.000023311 0.000006930 8 7 -0.000000665 0.000003018 0.000001936 9 7 -0.000007304 -0.000011540 -0.000005208 10 6 0.000019309 0.000014922 -0.000005296 11 6 0.000004030 0.000001868 -0.000008396 12 6 0.000008330 0.000019647 0.000006687 13 6 -0.000012094 -0.000017903 0.000012881 14 6 0.000017345 0.000027951 0.000006927 15 6 -0.000022456 -0.000006313 -0.000003648 16 6 -0.000013376 -0.000006769 0.000007243 17 6 -0.000001373 -0.000004226 0.000003955 18 6 -0.000004762 0.000009813 -0.000000711 19 6 -0.000000564 0.000004428 -0.000003593 20 6 -0.000004365 0.000001108 -0.000002222 21 6 0.000000120 -0.000001765 0.000012843 22 6 -0.000016030 0.000005522 -0.000002238 23 6 0.000003362 -0.000012174 -0.000000506 24 6 -0.000008686 -0.000000770 -0.000011285 25 6 0.000010456 -0.000007982 -0.000005934 26 6 0.000011842 -0.000001868 -0.000002863 27 6 -0.000002939 -0.000006049 0.000012201 28 6 0.000007421 -0.000000271 -0.000022677 29 6 0.000004044 -0.000001734 0.000003924 30 6 -0.000004699 0.000004575 0.000012181 31 6 0.000001945 0.000004258 -0.000018392 32 1 0.000008671 -0.000008877 -0.000001220 33 1 0.000010951 0.000009447 0.000005878 34 1 -0.000006802 0.000002700 -0.000000987 35 1 0.000002889 0.000000115 0.000004403 36 1 0.000000207 0.000006493 0.000004386 37 1 0.000000598 0.000000354 0.000001122 38 1 -0.000002487 -0.000001570 0.000001764 39 1 -0.000001221 -0.000007062 -0.000005582 40 1 -0.000000603 -0.000005141 0.000000868 41 1 -0.000003798 -0.000000801 0.000003804 42 1 0.000001075 0.000000682 0.000000025 43 1 0.000002246 0.000004409 0.000001498 44 1 0.000007712 -0.000003412 0.000001589 45 1 0.000002683 -0.000001174 -0.000001046 46 1 0.000001002 0.000003837 0.000001848 47 1 0.000001349 0.000006515 0.000001534 48 1 -0.000004323 0.000000282 -0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032106 RMS 0.000008425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035685 RMS 0.000005710 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= -6.87D-08 DEPred=-6.93D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 4.71D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00318 0.00390 0.00502 0.00789 Eigenvalues --- 0.01079 0.01226 0.01364 0.01678 0.01756 Eigenvalues --- 0.01843 0.01884 0.01933 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02256 0.02261 0.02269 0.02281 Eigenvalues --- 0.02298 0.02303 0.02316 0.02318 0.02329 Eigenvalues --- 0.02392 0.02506 0.02565 0.02692 0.03638 Eigenvalues --- 0.03988 0.04548 0.04961 0.05255 0.05465 Eigenvalues --- 0.05641 0.05696 0.05836 0.05963 0.06932 Eigenvalues --- 0.07300 0.07937 0.08177 0.09650 0.12723 Eigenvalues --- 0.15621 0.15841 0.15937 0.15964 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16022 0.16100 0.16164 0.16256 0.16851 Eigenvalues --- 0.18982 0.19618 0.21120 0.22016 0.22362 Eigenvalues --- 0.22527 0.22956 0.23431 0.23572 0.23850 Eigenvalues --- 0.24027 0.24341 0.24606 0.24990 0.25017 Eigenvalues --- 0.25068 0.25256 0.25694 0.25870 0.26463 Eigenvalues --- 0.29645 0.29699 0.30229 0.30950 0.31266 Eigenvalues --- 0.33300 0.33731 0.34691 0.34979 0.35031 Eigenvalues --- 0.35102 0.35158 0.35302 0.35822 0.35863 Eigenvalues --- 0.35950 0.35994 0.36006 0.36030 0.36062 Eigenvalues --- 0.36277 0.36396 0.36488 0.36493 0.37216 Eigenvalues --- 0.39096 0.40617 0.41314 0.42161 0.42921 Eigenvalues --- 0.43486 0.43981 0.45595 0.46099 0.46727 Eigenvalues --- 0.47282 0.47521 0.47713 0.47874 0.48406 Eigenvalues --- 0.48802 0.49390 0.50085 0.50711 0.53141 Eigenvalues --- 0.53398 0.53810 0.54563 0.56730 0.60297 Eigenvalues --- 0.64339 0.66905 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.60614500D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27407 -0.09830 -0.27205 0.16916 -0.07288 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068901 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27126 0.00000 0.00002 0.00001 0.00002 3.27129 R2 3.23486 0.00000 -0.00001 0.00001 -0.00000 3.23485 R3 2.56189 0.00001 -0.00001 0.00001 0.00000 2.56189 R4 2.54014 -0.00001 0.00003 -0.00002 0.00000 2.54014 R5 2.65534 -0.00001 0.00004 -0.00002 0.00002 2.65536 R6 1.83809 -0.00000 -0.00000 -0.00001 -0.00001 1.83808 R7 2.54866 0.00001 0.00001 0.00001 0.00002 2.54868 R8 2.53694 0.00001 -0.00002 0.00002 0.00000 2.53695 R9 2.72603 -0.00001 0.00002 -0.00002 -0.00000 2.72603 R10 2.49243 0.00001 -0.00000 0.00001 0.00001 2.49244 R11 2.56234 -0.00001 -0.00000 -0.00002 -0.00002 2.56232 R12 2.49209 -0.00000 0.00001 -0.00001 -0.00000 2.49209 R13 2.45963 -0.00000 -0.00002 0.00000 -0.00002 2.45961 R14 2.60093 -0.00000 0.00001 -0.00001 0.00000 2.60094 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19101 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92500 0.00000 -0.00002 0.00004 0.00002 2.92501 R19 2.05277 -0.00001 0.00001 -0.00002 -0.00001 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00001 2.05478 R21 2.94841 -0.00000 -0.00004 -0.00001 -0.00005 2.94836 R22 2.86637 0.00002 -0.00002 0.00005 0.00003 2.86640 R23 2.88942 0.00001 -0.00001 0.00004 0.00004 2.88946 R24 2.83390 0.00001 0.00001 0.00002 0.00003 2.83393 R25 2.05903 -0.00001 0.00001 -0.00002 -0.00000 2.05903 R26 2.05671 0.00000 -0.00000 0.00001 0.00001 2.05672 R27 2.05669 -0.00001 0.00001 -0.00002 -0.00001 2.05668 R28 2.05700 0.00000 -0.00000 0.00001 0.00001 2.05700 R29 2.58400 -0.00000 0.00000 -0.00000 0.00000 2.58400 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77036 0.00000 -0.00000 0.00000 0.00000 2.77037 R32 2.69661 -0.00001 0.00001 -0.00001 -0.00000 2.69660 R33 2.64356 0.00001 -0.00000 0.00002 0.00002 2.64358 R34 2.64240 0.00001 -0.00001 0.00003 0.00002 2.64242 R35 2.60988 -0.00001 -0.00000 -0.00002 -0.00002 2.60987 R36 2.04201 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64324 0.00001 -0.00001 0.00002 0.00002 2.64325 R38 2.04117 0.00000 -0.00000 0.00001 0.00001 2.04118 R39 2.64091 0.00001 -0.00001 0.00001 0.00001 2.64092 R40 2.61220 -0.00001 0.00000 -0.00002 -0.00001 2.61219 R41 2.04142 0.00000 -0.00000 0.00001 0.00001 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00001 -0.00001 2.04024 R43 2.62877 -0.00000 0.00000 -0.00001 -0.00001 2.62877 R44 2.62673 0.00002 -0.00001 0.00004 0.00003 2.62676 R45 2.61237 0.00001 -0.00001 0.00002 0.00002 2.61239 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61185 -0.00001 -0.00000 -0.00001 -0.00001 2.61184 R48 2.62292 0.00000 0.00000 0.00000 0.00001 2.62293 R49 2.04020 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60864 -0.00001 0.00000 -0.00002 -0.00001 2.60863 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 -0.00001 0.00000 -0.00001 1.56210 A2 1.85414 -0.00001 -0.00001 -0.00006 -0.00008 1.85406 A3 1.91578 -0.00001 0.00001 -0.00003 -0.00002 1.91576 A4 2.12746 0.00001 -0.00003 0.00005 0.00001 2.12748 A5 2.23730 -0.00000 0.00001 -0.00001 0.00001 2.23730 A6 1.78483 0.00001 -0.00002 0.00004 0.00002 1.78485 A7 1.78531 0.00001 -0.00002 0.00004 0.00002 1.78533 A8 1.95798 0.00000 0.00001 -0.00001 0.00000 1.95798 A9 2.01148 -0.00001 0.00003 -0.00005 -0.00002 2.01146 A10 2.12127 0.00000 -0.00000 0.00001 0.00000 2.12127 A11 2.15040 0.00001 -0.00002 0.00004 0.00002 2.15042 A12 1.92735 -0.00000 0.00000 -0.00001 -0.00000 1.92735 A13 2.13891 0.00001 0.00001 0.00004 0.00004 2.13896 A14 2.21684 -0.00001 -0.00001 -0.00003 -0.00004 2.21680 A15 1.97128 -0.00000 -0.00000 0.00002 0.00002 1.97130 A16 1.87789 0.00000 -0.00002 0.00004 0.00002 1.87791 A17 1.88566 0.00000 -0.00001 -0.00000 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Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004001 0.000006 NO RMS Displacement 0.000689 0.000004 NO Predicted change in Energy=-2.279566D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902349 8.104239 6.707614 2 9 0 -1.697191 11.031189 3.033084 3 9 0 2.321839 9.168402 -0.073602 4 8 0 1.177122 8.315260 4.493236 5 7 0 1.079299 11.287105 4.980545 6 7 0 2.365500 11.070657 5.323819 7 7 0 2.157411 13.025898 4.211391 8 7 0 -0.480685 7.326247 6.511756 9 7 0 3.577272 4.014587 12.027996 10 6 0 2.967855 12.140685 4.842347 11 6 0 0.976136 12.449051 4.316068 12 6 0 0.046766 10.313986 5.241066 13 6 0 0.063388 9.133699 4.239822 14 6 0 -1.258313 8.319495 4.396103 15 6 0 -1.262823 7.089796 3.487385 16 6 0 -1.428079 7.895740 5.824589 17 6 0 -2.170273 7.375655 8.072724 18 6 0 -0.877168 7.028032 7.795590 19 6 0 2.820864 4.524770 11.312559 20 6 0 0.069091 6.385226 8.712428 21 6 0 -0.209683 6.269754 10.078418 22 6 0 0.686092 5.658735 10.933772 23 6 0 1.889853 5.152863 10.432223 24 6 0 2.181709 5.265285 9.070155 25 6 0 1.275994 5.876057 8.223148 26 6 0 0.193101 9.629470 2.812176 27 6 0 1.221626 9.170963 1.995462 28 6 0 1.318299 9.627127 0.694060 29 6 0 0.425067 10.532786 0.153512 30 6 0 -0.603275 11.000153 0.960117 31 6 0 -0.697248 10.542424 2.259050 32 1 0 4.028673 12.290042 4.957493 33 1 0 0.035956 12.825091 3.948501 34 1 0 0.990442 7.853103 5.328491 35 1 0 -2.085232 8.975373 4.125474 36 1 0 -2.726971 7.233452 8.982602 37 1 0 -1.128165 6.670829 10.482382 38 1 0 0.463909 5.576175 11.987591 39 1 0 3.111210 4.873281 8.683687 40 1 0 1.495419 5.957845 7.169203 41 1 0 1.937591 8.463721 2.382195 42 1 0 0.535703 10.864047 -0.868062 43 1 0 -1.327578 11.713488 0.596026 44 1 0 -0.907734 10.831625 5.209929 45 1 0 0.199295 9.921359 6.243508 46 1 0 -0.412854 6.451899 3.722304 47 1 0 -2.178701 6.518826 3.627606 48 1 0 -1.197521 7.387521 2.442412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849908 0.000000 3 F 8.626092 5.410552 0.000000 4 O 4.646512 4.215446 4.784793 0.000000 5 N 5.382093 3.401028 5.619360 3.013122 0.000000 6 N 6.201996 4.664170 5.722992 3.113571 1.348704 7 N 7.486990 4.497247 5.767883 4.819804 2.185709 8 N 2.551095 5.225671 7.390170 2.793008 4.523998 9 N 9.328300 12.568257 13.213121 9.001617 10.430530 10 C 7.364198 5.125140 5.780861 4.238217 2.077099 11 C 6.295993 3.286800 5.642940 4.142464 1.342494 12 C 3.966235 2.903609 5.893557 2.414924 1.442552 13 C 3.993166 2.855927 4.869028 1.405157 2.493572 14 C 2.844692 3.066548 5.789334 2.437375 3.822657 15 C 3.753268 3.991196 5.463609 2.909782 5.033137 16 C 1.731091 4.206656 7.104239 2.955600 4.301245 17 C 1.711810 6.243773 9.473945 4.990055 5.951532 18 C 2.538360 6.275282 8.760081 4.096658 5.467353 19 C 8.171492 11.458447 12.306787 7.973260 9.426380 20 C 3.975392 7.547163 9.487638 4.770151 6.243067 21 C 4.688081 8.632536 10.856992 6.107502 7.267984 22 C 6.059522 9.847038 11.668578 6.984177 8.202078 23 C 6.748965 10.107861 11.255377 6.766114 8.246619 24 C 6.284019 9.205310 9.942950 5.591040 7.362237 25 C 4.971940 7.896327 8.987179 4.457772 6.311308 26 C 5.204092 2.363645 3.615498 2.349768 2.869656 27 C 6.352121 3.613390 2.343395 2.640660 3.661835 28 C 7.503058 4.066399 1.344182 4.021774 4.602890 29 C 7.741174 3.611692 2.347524 4.931147 4.929225 30 C 6.834163 2.344101 3.602802 4.781359 4.367750 31 C 5.531450 1.355694 4.055131 3.669484 3.334247 32 H 8.283896 6.170379 6.161967 4.913835 3.115321 33 H 6.207478 2.657042 5.896944 4.683756 2.125813 34 H 4.137495 4.753156 5.717100 0.972671 3.452728 35 H 2.844996 2.360142 6.090301 3.348724 4.011173 36 H 2.442253 7.133023 10.547481 6.047037 6.851004 37 H 4.410359 8.650351 11.382847 6.624830 7.513529 38 H 6.752848 10.705639 12.721178 8.011030 9.060470 39 H 7.106817 9.642088 9.785769 5.757412 7.679783 40 H 4.915326 7.282792 7.965480 3.580435 5.776192 41 H 6.501038 4.497465 2.583633 2.248744 3.931868 42 H 8.765136 4.498076 2.587791 5.970867 5.889030 43 H 7.270357 2.557616 4.499345 5.745409 5.019847 44 H 3.695969 2.324160 6.411875 3.345499 2.051433 45 H 3.624570 3.890398 6.706565 2.568881 2.057850 46 H 4.223729 4.805667 5.409883 2.567971 5.214298 47 H 3.538877 4.576759 6.401098 3.903593 5.931399 48 H 4.648879 3.724900 4.678435 3.271928 5.180037 6 7 8 9 10 6 N 0.000000 7 N 2.259151 0.000000 8 N 4.851038 6.688591 0.000000 9 N 9.808287 12.013285 7.606773 0.000000 10 C 1.318942 1.355922 6.152899 10.864548 0.000000 11 C 2.201333 1.318757 5.760772 11.720918 2.083027 12 C 2.440477 3.587411 3.289292 9.910061 3.468222 13 C 3.197902 4.419836 2.953741 9.960338 4.223852 14 C 4.643444 5.818206 2.463176 10.008042 5.714991 15 C 5.690736 6.889085 3.132806 10.287150 6.726518 16 C 4.972133 6.463487 1.301567 8.865616 6.189393 17 C 6.463958 8.097159 2.300819 7.744367 7.716295 18 C 5.741722 7.617713 1.376358 6.843693 7.045926 19 C 8.883749 11.096663 6.464999 1.159434 9.994370 20 C 6.221690 8.289688 2.455755 5.377755 7.517025 21 C 7.230937 9.255842 3.729705 4.819508 8.484163 22 C 7.973762 10.081184 4.867873 3.501352 9.183005 23 C 7.832133 10.037680 5.070809 2.586415 9.013238 24 C 6.911668 9.156161 4.228630 3.501523 8.109471 25 C 6.047892 8.245684 2.849182 4.820561 7.316951 26 C 3.620040 4.165578 4.409730 11.309768 4.257588 27 C 3.999406 4.543848 5.166987 11.523411 4.469152 28 C 4.961358 4.962597 6.509684 12.847632 5.123210 29 C 5.548573 5.067840 7.178408 13.907791 5.571021 30 C 5.278304 4.721844 6.658326 13.739470 5.396804 31 C 4.364890 4.257741 5.336310 12.502658 4.760340 32 H 2.094574 2.144708 6.883989 10.893986 1.077452 33 H 3.224332 2.147093 6.088882 12.467724 3.140605 34 H 3.499065 5.419182 1.960079 8.143049 4.746562 35 H 5.063128 5.866358 3.314896 10.914358 6.005564 36 H 7.351469 8.953998 3.340583 7.705777 8.582173 37 H 7.627251 9.513530 4.076110 5.620114 8.860401 38 H 8.843712 10.901174 5.825785 3.483277 10.020831 39 H 7.088883 9.347530 4.861691 3.484102 8.221412 40 H 5.504846 7.690530 2.491937 5.631893 6.768297 41 H 3.953779 4.920136 4.918860 10.748247 4.542450 42 H 6.459895 5.753641 8.246865 14.915580 6.336713 43 H 6.033580 5.190225 7.413567 14.629441 6.055120 44 H 3.283926 3.899618 3.763616 10.633594 4.107182 45 H 2.619000 4.195460 2.696096 8.930900 3.814917 46 H 5.622902 7.075516 2.924061 9.531323 6.711630 47 H 6.651772 7.841215 3.442893 10.486610 7.718026 48 H 5.879040 6.795303 4.132454 11.227589 6.760370 11 12 13 14 15 11 C 0.000000 12 C 2.505565 0.000000 13 C 3.439546 1.547850 0.000000 14 C 4.695998 2.528870 1.560207 0.000000 15 C 5.866964 3.896899 2.550008 1.529036 0.000000 16 C 5.365494 2.891985 2.503698 1.499653 2.477777 17 C 7.053489 4.644065 4.771907 3.903851 4.683003 18 C 6.702929 4.263419 4.238156 3.656455 4.325873 19 C 10.730711 8.835931 8.880851 8.881272 9.191801 20 C 7.544580 5.242710 5.249604 4.912643 5.437968 21 C 8.531973 6.310432 6.508913 6.131050 6.724827 22 C 9.486123 7.381531 7.567833 7.321303 7.829105 23 C 9.564340 7.548660 7.584778 7.508212 7.869044 24 C 8.698347 6.686500 6.540950 6.558103 6.808889 25 C 7.652414 5.486258 5.286732 5.199940 5.508740 26 C 3.290118 2.527742 1.516835 2.516239 3.004258 27 C 4.023846 3.636033 2.525877 3.555020 3.567853 28 C 4.604266 4.771145 3.793508 4.696163 4.571969 29 C 4.615476 5.106289 4.334303 5.072672 5.081127 30 C 3.981991 4.384051 3.832043 4.406926 4.702444 31 C 3.266001 3.081908 2.546867 3.134199 3.708008 32 H 3.123250 4.454301 5.118695 6.635708 7.563314 33 H 1.077242 2.824268 3.702971 4.709127 5.898565 34 H 4.706160 2.637065 1.919519 2.478663 3.008241 35 H 4.634085 2.753516 2.157478 1.089592 2.153814 36 H 7.917829 5.584120 5.821598 4.936843 5.688742 37 H 8.708580 6.490336 6.815797 6.306967 7.008827 38 H 10.312666 8.254481 8.534888 8.253638 8.804894 39 H 9.001496 7.130479 6.869375 7.025134 7.144695 40 H 7.109556 4.979184 4.551707 4.566237 4.737616 41 H 4.532893 3.895105 2.722552 3.780269 3.654007 42 H 5.438880 6.153297 5.413655 6.115935 6.037349 43 H 4.436988 5.042204 4.676254 5.095544 5.453685 44 H 2.638943 1.086274 2.183377 2.663835 4.134554 45 H 3.272268 1.087342 2.157228 2.846663 4.213283 46 H 6.184471 4.175356 2.772487 2.157944 1.088369 47 H 6.752373 4.686064 3.498476 2.163357 1.088348 48 H 5.818458 4.236143 2.805301 2.165452 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423933 0.000000 18 C 2.222896 1.367394 0.000000 19 C 7.715879 6.598146 5.684262 0.000000 20 C 3.586473 2.530795 1.466014 4.218321 0.000000 21 C 4.714169 3.014920 2.496363 3.708408 1.398920 22 C 5.964702 4.392292 3.763900 2.446755 2.417198 23 C 6.305739 5.195446 4.257287 1.426981 2.791341 24 C 5.521192 4.938449 3.753468 2.446479 2.417724 25 C 4.140558 3.761407 2.479105 3.709051 1.398307 26 C 3.835189 6.191816 5.722532 10.257661 6.734499 27 C 4.827975 7.187574 6.529822 10.533422 7.362493 28 C 6.071459 8.466637 7.874458 11.876206 8.738688 29 C 6.522980 8.911632 8.507671 12.898078 9.517563 30 C 5.829302 8.135210 7.910528 12.681813 9.046986 31 C 4.500235 6.782111 6.560228 11.426080 7.714639 32 H 7.059596 8.501930 7.733746 10.106687 8.040192 33 H 5.473719 7.181436 7.017107 11.440298 8.010491 34 H 2.469246 4.212944 3.202388 7.087829 3.801918 35 H 2.117652 4.259943 4.326813 9.774040 5.691232 36 H 3.478332 1.076110 2.207480 6.598798 2.934356 37 H 4.825495 2.718312 2.722030 4.570514 2.155859 38 H 6.851467 5.050072 4.634571 2.667650 3.396636 39 H 6.157504 5.876157 4.619397 2.667720 3.397248 40 H 3.756364 4.032845 2.677094 4.580164 2.144437 41 H 4.847722 7.102152 6.268087 9.800352 6.919775 42 H 7.580162 9.971401 9.579670 13.920342 10.585998 43 H 6.474810 8.684926 8.601749 13.554753 9.809029 44 H 3.044337 4.661902 4.599337 9.535249 5.743880 45 H 2.631913 3.929566 3.455296 7.854367 4.314714 46 H 2.744989 4.782051 4.139949 8.472469 5.013787 47 H 2.699270 4.526953 4.396063 9.382453 5.561100 48 H 3.427910 5.713739 5.374791 10.149989 6.474721 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404303 1.398749 0.000000 24 C 2.782859 2.421723 1.397515 0.000000 25 C 2.409203 2.782570 2.404130 1.382310 0.000000 26 C 8.015497 9.053734 8.999116 7.884350 6.673783 27 C 8.706310 9.618520 9.368596 8.138020 7.045810 28 C 10.083296 10.999978 10.732079 9.483149 8.411865 29 C 10.820356 11.833787 11.693633 10.504231 9.355652 30 C 10.279835 11.387142 11.407334 10.315889 9.085133 31 C 8.923897 10.050614 10.126264 9.084478 7.825543 32 H 8.968356 9.532209 9.245894 8.347005 7.705904 33 H 8.978233 10.028627 10.214630 9.380100 8.252235 34 H 5.148699 6.027193 5.843656 4.702762 3.517000 35 H 6.802618 8.064320 8.377826 7.511419 6.139588 36 H 2.909685 4.235068 5.267382 5.289281 4.294534 37 H 1.080582 2.125939 3.378634 3.863315 3.393491 38 H 2.140028 1.080146 2.152133 3.399841 3.862698 39 H 3.863126 3.400150 2.151106 1.080276 2.141419 40 H 3.386472 3.862183 3.383914 2.136411 1.079647 41 H 8.285899 9.086455 8.704424 7.417438 6.422651 42 H 11.894896 12.899658 12.733726 11.524913 10.396065 43 H 10.990891 12.148411 12.253344 11.211837 9.951240 44 H 6.708214 7.877910 8.206533 7.445143 6.197243 45 H 5.311122 6.356533 6.568247 5.796458 4.630629 46 H 6.361969 7.337715 7.212002 6.061297 4.841633 47 H 6.749226 7.894736 8.044986 7.085611 5.785074 48 H 7.780349 8.867914 8.852269 7.736282 6.466817 26 27 28 29 30 26 C 0.000000 27 C 1.391084 0.000000 28 C 2.398435 1.382417 0.000000 29 C 2.817495 2.425252 1.382127 0.000000 30 C 2.437849 2.783548 2.376644 1.387995 0.000000 31 C 1.390020 2.373281 2.710976 2.385995 1.380425 32 H 5.137378 5.136321 5.710875 6.257168 6.252821 33 H 3.395280 4.309620 4.739489 4.450619 3.559417 34 H 3.181678 3.591557 4.973188 5.854977 5.614851 35 H 2.709870 3.938339 4.876823 4.950112 4.039234 36 H 7.234769 8.256240 9.528579 9.938500 9.113637 37 H 8.326546 9.154234 10.513617 11.136103 10.473399 38 H 10.034479 10.646092 12.028467 12.830234 12.335461 39 H 8.100082 8.171472 9.468248 10.583442 10.535155 40 H 5.844703 6.096449 7.444627 8.443676 8.269349 41 H 2.141752 1.078129 2.141690 3.396438 3.861580 42 H 3.896884 3.396586 2.140713 1.079624 2.158248 43 H 3.401017 3.862809 3.370931 2.159083 1.079826 44 H 2.899350 4.198186 5.176785 5.237653 4.264035 45 H 3.443730 4.433300 5.668784 6.124775 5.451801 46 H 3.360426 3.612037 4.716908 5.485619 5.324711 47 H 3.995807 4.610851 5.522340 5.912766 5.447913 48 H 2.663998 3.038536 3.794986 4.214800 3.949865 31 32 33 34 35 31 C 0.000000 32 H 5.715776 0.000000 33 H 2.932985 4.152846 0.000000 34 H 4.416131 5.390261 5.247483 0.000000 35 H 2.804583 7.004222 4.398988 3.488053 0.000000 36 H 7.763712 9.349296 8.015134 5.249348 5.199790 37 H 9.099348 9.417693 9.051063 5.696390 6.829143 38 H 10.984372 10.354025 10.833139 7.057283 8.936753 39 H 9.376540 8.350725 9.752459 4.963299 8.037878 40 H 7.066524 7.169781 7.724120 2.689838 5.584875 41 H 3.358355 5.064140 5.009100 3.154458 4.414059 42 H 3.376750 6.940561 5.224435 6.904335 5.947418 43 H 2.129403 6.931395 3.786024 6.532382 4.530818 44 H 2.972478 5.153525 2.540799 3.533939 2.451167 45 H 4.131031 4.682802 3.704781 2.396007 3.255768 46 H 4.353663 7.438869 6.392978 2.551950 3.054065 47 H 4.500776 8.579454 6.691537 3.836245 2.508232 48 H 3.199579 7.594304 5.775546 3.651493 2.478306 36 37 38 39 40 36 H 0.000000 37 H 2.263198 0.000000 38 H 4.685962 2.449208 0.000000 39 H 6.304294 4.943560 4.291625 0.000000 40 H 4.769085 4.285872 4.942322 2.465912 0.000000 41 H 8.175395 8.844566 10.137716 7.346934 5.421289 42 H 10.993718 12.214095 13.900883 11.565398 9.465173 43 H 9.610603 11.099920 13.063070 11.484839 9.181688 44 H 5.521733 6.720088 8.685498 7.982529 5.776473 45 H 4.826024 5.504194 7.207297 6.317975 4.271568 46 H 5.799716 6.801343 8.357666 6.287002 3.970732 47 H 5.430219 6.936475 8.818238 7.500329 5.133885 48 H 6.718411 8.072149 9.856560 7.989999 5.624808 41 42 43 44 45 41 H 0.000000 42 H 4.276801 0.000000 43 H 4.940923 2.517324 0.000000 44 H 4.658210 6.247122 4.716148 0.000000 45 H 4.478406 7.181661 6.118588 1.767027 0.000000 46 H 3.371633 6.437256 6.188267 4.651874 4.332245 47 H 4.719908 6.816154 6.074488 4.766481 4.906632 48 H 3.315232 5.103874 4.705320 4.427751 4.777003 46 47 48 46 H 0.000000 47 H 1.769651 0.000000 48 H 1.768959 1.766927 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389060 0.0704140 0.0657480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6865046458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6466514571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000111 -0.000300 0.000313 Rot= 1.000000 0.000011 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1840. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3556 3308. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013074 A.U. after 6 cycles NFock= 6 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 0.000002257 0.000001829 -0.000000436 2 9 0.000000741 0.000001965 0.000008212 3 9 -0.000010412 0.000000458 0.000004380 4 8 0.000002396 0.000003126 -0.000003057 5 7 0.000001760 -0.000022332 0.000003434 6 7 0.000001778 -0.000001918 -0.000004704 7 7 0.000000719 -0.000011219 0.000004930 8 7 0.000001922 -0.000001170 0.000003668 9 7 0.000001665 -0.000008119 -0.000004413 10 6 0.000010168 0.000003881 -0.000005014 11 6 0.000007853 0.000004471 -0.000006763 12 6 0.000009390 0.000015083 0.000001192 13 6 0.000002893 -0.000016766 0.000007103 14 6 0.000007564 0.000018626 0.000004160 15 6 -0.000012877 -0.000003294 -0.000004196 16 6 -0.000015567 0.000005913 0.000001556 17 6 0.000001846 0.000001139 0.000005185 18 6 -0.000003586 0.000004244 -0.000000509 19 6 -0.000014729 -0.000004189 -0.000000232 20 6 -0.000002463 -0.000001593 -0.000000679 21 6 -0.000000054 0.000000448 0.000004629 22 6 -0.000006687 -0.000000012 0.000001432 23 6 0.000006052 -0.000006355 -0.000004200 24 6 -0.000005549 -0.000002581 -0.000004896 25 6 -0.000000060 -0.000004350 -0.000004106 26 6 -0.000001453 0.000006822 -0.000002006 27 6 -0.000002796 -0.000002236 0.000002059 28 6 0.000009278 -0.000003158 -0.000016285 29 6 -0.000000838 -0.000000754 0.000003915 30 6 -0.000001398 0.000003736 0.000005782 31 6 0.000006582 0.000004698 -0.000005212 32 1 0.000007032 -0.000008529 -0.000000315 33 1 0.000009639 0.000004616 0.000001997 34 1 -0.000002096 -0.000001398 0.000002446 35 1 0.000001271 0.000005850 -0.000000221 36 1 0.000000353 0.000006110 0.000002534 37 1 0.000000836 0.000001409 -0.000000261 38 1 -0.000000564 -0.000001670 -0.000000315 39 1 -0.000003695 -0.000006141 -0.000003201 40 1 -0.000003088 -0.000003127 -0.000000989 41 1 -0.000003586 -0.000001210 0.000000692 42 1 0.000000876 0.000001007 -0.000000498 43 1 0.000002816 0.000004070 0.000001948 44 1 0.000003352 0.000001283 -0.000002357 45 1 -0.000000235 -0.000001024 0.000000227 46 1 -0.000002200 0.000003262 0.000000862 47 1 -0.000002247 0.000006050 0.000002191 48 1 -0.000004858 0.000003048 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022332 RMS 0.000005648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011252 RMS 0.000002754 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.14D-08 DEPred=-2.28D-08 R= 9.38D-01 Trust test= 9.38D-01 RLast= 2.06D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00270 0.00371 0.00508 0.00804 Eigenvalues --- 0.01069 0.01229 0.01374 0.01676 0.01752 Eigenvalues --- 0.01845 0.01896 0.01932 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02219 0.02227 0.02236 Eigenvalues --- 0.02244 0.02256 0.02261 0.02269 0.02282 Eigenvalues --- 0.02297 0.02301 0.02315 0.02317 0.02334 Eigenvalues --- 0.02407 0.02504 0.02579 0.02661 0.03756 Eigenvalues --- 0.04190 0.04561 0.04999 0.05289 0.05475 Eigenvalues --- 0.05610 0.05697 0.05944 0.06218 0.07051 Eigenvalues --- 0.07465 0.08089 0.08621 0.09618 0.12729 Eigenvalues --- 0.15511 0.15732 0.15870 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16023 0.16054 0.16139 0.16189 0.16854 Eigenvalues --- 0.19033 0.19461 0.21051 0.22023 0.22359 Eigenvalues --- 0.22548 0.22950 0.23445 0.23573 0.23849 Eigenvalues --- 0.23996 0.24556 0.24668 0.24989 0.25016 Eigenvalues --- 0.25036 0.25269 0.25722 0.25902 0.26582 Eigenvalues --- 0.29600 0.29702 0.30322 0.30978 0.31360 Eigenvalues --- 0.33371 0.34225 0.34808 0.34983 0.35016 Eigenvalues --- 0.35091 0.35117 0.35358 0.35833 0.35950 Eigenvalues --- 0.35967 0.35994 0.36023 0.36041 0.36156 Eigenvalues --- 0.36308 0.36438 0.36497 0.36796 0.38024 Eigenvalues --- 0.39603 0.40131 0.41324 0.42172 0.42922 Eigenvalues --- 0.43485 0.44238 0.46028 0.46106 0.46846 Eigenvalues --- 0.47230 0.47387 0.47628 0.47841 0.48277 Eigenvalues --- 0.48832 0.49373 0.50106 0.51696 0.52754 Eigenvalues --- 0.53362 0.53834 0.54590 0.56810 0.60325 Eigenvalues --- 0.64456 0.67471 1.28642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.36518130D-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: 1.64851 -0.60362 -0.26579 0.22090 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032816 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27129 -0.00000 0.00001 -0.00001 -0.00001 3.27128 R2 3.23485 0.00000 0.00000 0.00001 0.00001 3.23486 R3 2.56189 0.00000 0.00001 0.00000 0.00001 2.56190 R4 2.54014 -0.00001 -0.00001 -0.00000 -0.00001 2.54012 R5 2.65536 -0.00000 0.00001 0.00000 0.00001 2.65537 R6 1.83808 0.00000 -0.00000 0.00001 0.00001 1.83809 R7 2.54868 -0.00000 0.00001 -0.00001 0.00000 2.54868 R8 2.53695 0.00001 0.00001 0.00000 0.00001 2.53696 R9 2.72603 -0.00001 -0.00001 -0.00001 -0.00003 2.72600 R10 2.49244 0.00000 0.00001 -0.00000 0.00001 2.49245 R11 2.56232 -0.00000 -0.00002 0.00000 -0.00001 2.56231 R12 2.49209 -0.00001 -0.00001 -0.00000 -0.00001 2.49208 R13 2.45961 0.00001 -0.00001 0.00001 0.00000 2.45961 R14 2.60094 -0.00000 -0.00000 0.00000 -0.00000 2.60094 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00002 -0.00003 -0.00001 2.92500 R19 2.05276 0.00000 -0.00001 0.00001 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 0.00000 -0.00000 2.05478 R21 2.94836 -0.00000 -0.00003 -0.00000 -0.00003 2.94833 R22 2.86640 0.00000 0.00004 -0.00003 0.00001 2.86641 R23 2.88946 0.00001 0.00003 0.00000 0.00003 2.88949 R24 2.83393 0.00001 0.00002 -0.00000 0.00002 2.83395 R25 2.05903 0.00000 -0.00001 0.00001 0.00000 2.05903 R26 2.05672 0.00000 0.00001 -0.00000 0.00001 2.05673 R27 2.05668 -0.00000 -0.00001 0.00000 -0.00001 2.05667 R28 2.05700 0.00000 0.00001 -0.00001 0.00000 2.05700 R29 2.58400 -0.00000 0.00000 -0.00001 -0.00000 2.58400 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 0.00000 2.77037 R32 2.69660 -0.00000 -0.00001 0.00000 -0.00001 2.69660 R33 2.64358 0.00000 0.00001 -0.00001 0.00000 2.64358 R34 2.64242 0.00000 0.00002 -0.00002 0.00000 2.64242 R35 2.60987 -0.00000 -0.00002 0.00001 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64325 0.00000 0.00002 -0.00001 0.00001 2.64326 R38 2.04118 0.00000 0.00001 -0.00000 0.00000 2.04118 R39 2.64092 0.00000 0.00001 -0.00001 0.00000 2.64092 R40 2.61219 -0.00000 -0.00001 0.00001 -0.00000 2.61219 R41 2.04143 0.00000 0.00001 -0.00001 0.00000 2.04143 R42 2.04024 -0.00000 -0.00001 0.00000 -0.00000 2.04024 R43 2.62877 -0.00000 -0.00000 -0.00000 -0.00001 2.62876 R44 2.62676 -0.00000 0.00002 -0.00002 0.00000 2.62676 R45 2.61239 0.00001 0.00002 -0.00000 0.00001 2.61240 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61184 0.00000 -0.00001 0.00000 -0.00000 2.61184 R48 2.62293 0.00000 0.00001 0.00000 0.00001 2.62294 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60863 -0.00000 -0.00001 -0.00000 -0.00001 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56210 0.00000 -0.00000 0.00001 0.00001 1.56211 A2 1.85406 -0.00000 -0.00005 0.00002 -0.00002 1.85404 A3 1.91576 -0.00000 -0.00002 0.00000 -0.00001 1.91575 A4 2.12748 0.00000 0.00003 -0.00001 0.00002 2.12750 A5 2.23730 -0.00000 -0.00001 0.00000 -0.00001 2.23730 A6 1.78485 0.00000 0.00002 -0.00000 0.00001 1.78486 A7 1.78533 0.00000 0.00002 -0.00000 0.00002 1.78535 A8 1.95798 0.00000 -0.00000 0.00001 0.00001 1.95799 A9 2.01146 -0.00000 -0.00002 0.00000 -0.00002 2.01144 A10 2.12127 -0.00000 -0.00000 -0.00001 -0.00001 2.12126 A11 2.15042 0.00000 0.00002 0.00000 0.00002 2.15045 A12 1.92735 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A13 2.13896 0.00000 0.00004 0.00000 0.00004 2.13899 A14 2.21680 -0.00000 -0.00003 -0.00000 -0.00004 2.21677 A15 1.97130 -0.00001 0.00001 -0.00004 -0.00003 1.97127 A16 1.87791 0.00000 0.00001 -0.00000 0.00001 1.87792 A17 1.88565 0.00000 0.00001 0.00003 0.00004 1.88568 A18 1.93292 -0.00000 -0.00001 -0.00001 -0.00001 1.93291 A19 1.89600 0.00000 -0.00002 0.00001 -0.00001 1.89600 A20 1.89838 -0.00000 -0.00000 0.00001 0.00001 1.89839 A21 1.91346 -0.00000 -0.00001 0.00001 -0.00001 1.91345 A22 1.92775 0.00000 0.00000 0.00006 0.00006 1.92781 A23 1.86746 0.00000 -0.00005 0.00005 0.00000 1.86746 A24 1.90079 0.00000 0.00001 -0.00000 0.00001 1.90080 A25 1.93962 -0.00001 0.00004 -0.00009 -0.00005 1.93956 A26 1.91483 -0.00000 0.00001 -0.00003 -0.00001 1.91482 A27 1.94192 -0.00000 -0.00001 0.00001 0.00001 1.94193 A28 1.91641 0.00001 0.00006 0.00001 0.00006 1.91647 A29 1.87958 -0.00000 0.00002 -0.00002 -0.00000 1.87958 A30 1.91614 -0.00000 -0.00005 -0.00001 -0.00005 1.91609 A31 1.91161 0.00000 -0.00001 -0.00001 -0.00001 1.91160 A32 1.89734 -0.00000 -0.00001 0.00001 0.00000 1.89734 A33 1.91854 -0.00000 -0.00004 0.00000 -0.00004 1.91850 A34 1.92605 0.00000 0.00001 -0.00000 0.00001 1.92606 A35 1.92878 0.00000 0.00004 -0.00002 0.00002 1.92880 A36 1.89854 0.00000 0.00000 0.00001 0.00001 1.89855 A37 1.89723 0.00000 -0.00001 0.00001 -0.00001 1.89722 A38 1.89406 -0.00000 0.00000 0.00000 0.00001 1.89407 A39 1.98591 -0.00000 0.00000 -0.00001 -0.00001 1.98590 A40 2.15109 0.00001 0.00001 0.00001 0.00002 2.15110 A41 2.14616 -0.00000 -0.00001 0.00000 -0.00001 2.14615 A42 1.92944 -0.00000 -0.00000 -0.00000 -0.00001 1.92944 A43 2.10515 0.00000 0.00000 0.00000 0.00001 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98929 0.00000 0.00001 -0.00001 -0.00000 1.98929 A46 2.08567 -0.00000 -0.00000 0.00001 0.00000 2.08567 A47 2.20821 -0.00000 -0.00001 0.00000 -0.00000 2.20820 A48 2.11559 -0.00000 -0.00002 0.00001 -0.00001 2.11558 A49 2.09202 0.00000 0.00001 -0.00001 0.00001 2.09203 A50 2.07558 0.00000 0.00001 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00001 0.00000 2.10834 A52 2.09877 -0.00000 0.00001 -0.00002 -0.00001 2.09876 A53 2.07600 0.00000 -0.00000 0.00001 0.00001 2.07601 A54 2.08992 -0.00000 -0.00001 0.00000 -0.00001 2.08991 A55 2.09976 0.00000 -0.00000 0.00001 0.00001 2.09977 A56 2.09348 0.00000 0.00001 -0.00001 -0.00000 2.09348 A57 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A58 2.09489 0.00000 -0.00001 0.00001 0.00000 2.09489 A59 2.09452 0.00000 0.00001 -0.00001 0.00000 2.09452 A60 2.08968 0.00000 -0.00000 0.00001 0.00000 2.08969 A61 2.09344 -0.00000 0.00001 -0.00001 -0.00000 2.09344 A62 2.10006 -0.00000 -0.00001 0.00000 -0.00000 2.10006 A63 2.10833 -0.00000 -0.00001 -0.00000 -0.00001 2.10832 A64 2.08221 0.00000 0.00003 -0.00001 0.00001 2.08222 A65 2.09263 0.00000 -0.00002 0.00001 -0.00000 2.09262 A66 2.10375 0.00001 -0.00004 0.00004 0.00000 2.10376 A67 2.13462 -0.00001 0.00005 -0.00006 -0.00001 2.13461 A68 2.04479 0.00000 -0.00001 0.00002 0.00001 2.04480 A69 2.08937 -0.00000 0.00001 -0.00001 -0.00000 2.08937 A70 2.09050 -0.00000 -0.00002 0.00001 -0.00002 2.09048 A71 2.10332 0.00000 0.00002 0.00000 0.00002 2.10334 A72 2.06830 0.00000 0.00001 -0.00000 0.00000 2.06830 A73 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-0.01723 D79 -0.00479 -0.00000 0.00002 -0.00002 -0.00001 -0.00480 D80 3.12317 -0.00000 0.00003 -0.00004 -0.00002 3.12316 D81 -3.14068 -0.00000 -0.00000 -0.00002 -0.00002 -3.14070 D82 -0.00600 -0.00000 -0.00001 -0.00001 -0.00002 -0.00602 D83 0.00209 -0.00000 -0.00001 0.00002 0.00000 0.00209 D84 3.13676 0.00000 -0.00002 0.00003 0.00001 3.13677 D85 0.00441 0.00000 -0.00001 0.00001 0.00001 0.00442 D86 3.13881 -0.00000 0.00000 -0.00001 -0.00001 3.13881 D87 -3.12373 0.00000 -0.00002 0.00004 0.00002 -3.12372 D88 0.01067 -0.00000 -0.00001 0.00001 0.00000 0.01067 D89 3.13781 -0.00000 0.00001 -0.00002 -0.00001 3.13779 D90 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D91 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D92 -3.13572 0.00000 -0.00001 0.00002 0.00001 -3.13571 D93 -3.14047 0.00000 -0.00001 0.00002 0.00001 -3.14046 D94 0.00366 -0.00000 -0.00000 0.00001 0.00000 0.00366 D95 -0.00137 -0.00000 0.00000 -0.00000 0.00000 -0.00137 D96 -3.14043 -0.00000 0.00001 -0.00001 -0.00001 -3.14044 D97 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13368 -0.00000 0.00001 -0.00002 -0.00001 -3.13368 D99 3.14000 0.00000 -0.00000 0.00001 0.00001 3.14001 D100 0.00537 0.00000 0.00001 -0.00001 0.00000 0.00537 D101 3.13376 -0.00000 -0.00001 -0.00000 -0.00001 3.13375 D102 -0.00893 -0.00000 -0.00003 0.00000 -0.00002 -0.00895 D103 -0.00141 -0.00000 0.00001 -0.00002 -0.00001 -0.00143 D104 3.13908 -0.00000 -0.00001 -0.00002 -0.00002 3.13905 D105 0.02862 -0.00000 0.00005 -0.00010 -0.00005 0.02857 D106 -3.13391 -0.00000 -0.00002 0.00002 0.00000 -3.13391 D107 -3.11951 -0.00000 0.00003 -0.00008 -0.00005 -3.11956 D108 0.00115 -0.00000 -0.00004 0.00004 0.00000 0.00115 D109 3.14124 0.00000 0.00001 -0.00000 0.00001 3.14125 D110 -0.00134 0.00000 0.00002 -0.00001 0.00001 -0.00133 D111 0.00076 0.00000 0.00003 -0.00000 0.00002 0.00078 D112 3.14136 0.00000 0.00004 -0.00001 0.00003 3.14139 D113 -3.13825 -0.00000 -0.00002 0.00002 -0.00000 -3.13825 D114 -0.00086 -0.00000 -0.00001 -0.00000 -0.00001 -0.00087 D115 0.00433 -0.00000 -0.00003 0.00003 -0.00000 0.00433 D116 -3.14147 -0.00000 -0.00002 0.00001 -0.00001 -3.14148 D117 -0.00448 -0.00000 0.00000 -0.00001 -0.00001 -0.00449 D118 3.13434 0.00000 0.00000 0.00000 0.00001 3.13435 D119 3.14137 -0.00000 -0.00001 0.00001 0.00000 3.14137 D120 -0.00299 0.00000 -0.00001 0.00002 0.00002 -0.00298 D121 3.12269 0.00000 -0.00004 0.00009 0.00006 3.12275 D122 0.00185 0.00000 0.00003 -0.00002 0.00001 0.00186 D123 -0.01619 0.00000 -0.00004 0.00008 0.00004 -0.01615 D124 -3.13703 -0.00000 0.00003 -0.00004 -0.00001 -3.13704 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001663 0.000006 NO RMS Displacement 0.000328 0.000004 NO Predicted change in Energy=-6.737867D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902664 8.103577 6.707398 2 9 0 -1.697161 11.031291 3.033237 3 9 0 2.321630 9.168371 -0.073688 4 8 0 1.177066 8.315203 4.493208 5 7 0 1.079488 11.286887 4.980594 6 7 0 2.365639 11.070246 5.323940 7 7 0 2.157916 13.025542 4.211572 8 7 0 -0.480760 7.326314 6.511739 9 7 0 3.577642 4.015386 12.028072 10 6 0 2.968190 12.140206 4.842553 11 6 0 0.976554 12.448861 4.316116 12 6 0 0.046783 10.313955 5.241053 13 6 0 0.063335 9.133662 4.239825 14 6 0 -1.258409 8.319556 4.396085 15 6 0 -1.263052 7.089911 3.487265 16 6 0 -1.428228 7.895633 5.824526 17 6 0 -2.170546 7.375023 8.072509 18 6 0 -0.877302 7.027832 7.795492 19 6 0 2.821074 4.525372 11.312664 20 6 0 0.069043 6.385208 8.712371 21 6 0 -0.209778 6.269692 10.078350 22 6 0 0.686075 5.658869 10.933758 23 6 0 1.889972 5.153248 10.432273 24 6 0 2.181875 5.265719 9.070216 25 6 0 1.276080 5.876291 8.223154 26 6 0 0.193046 9.629486 2.812192 27 6 0 1.221508 9.170936 1.995427 28 6 0 1.318168 9.627145 0.694032 29 6 0 0.424984 10.532898 0.153569 30 6 0 -0.603293 11.000320 0.960235 31 6 0 -0.697252 10.542537 2.259143 32 1 0 4.029020 12.289404 4.957810 33 1 0 0.036468 12.825120 3.948537 34 1 0 0.990398 7.853089 5.328493 35 1 0 -2.085284 8.975516 4.125517 36 1 0 -2.727299 7.232572 8.982315 37 1 0 -1.128362 6.670593 10.482254 38 1 0 0.463863 5.576278 11.987569 39 1 0 3.111485 4.873914 8.683805 40 1 0 1.495552 5.958115 7.169222 41 1 0 1.937433 8.463636 2.382128 42 1 0 0.535613 10.864198 -0.867995 43 1 0 -1.327555 11.713724 0.596200 44 1 0 -0.907636 10.831735 5.209788 45 1 0 0.199134 9.921305 6.243513 46 1 0 -0.412952 6.452096 3.721948 47 1 0 -2.178833 6.518841 3.627678 48 1 0 -1.198025 7.387701 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850176 0.000000 3 F 8.626133 5.410558 0.000000 4 O 4.646678 4.215428 4.784816 0.000000 5 N 5.382644 3.401074 5.619323 3.012968 0.000000 6 N 6.202427 4.664245 5.723063 3.113372 1.348705 7 N 7.487614 4.497458 5.767844 4.819615 2.185708 8 N 2.551086 5.225559 7.390157 2.792983 4.523817 9 N 9.328302 12.567956 13.213001 9.001409 10.429882 10 C 7.364710 5.125312 5.780940 4.238021 2.077114 11 C 6.296670 3.286949 5.642802 4.142306 1.342501 12 C 3.966759 2.903509 5.893536 2.414917 1.442538 13 C 3.993387 2.855906 4.869035 1.405160 2.493528 14 C 2.844712 3.066491 5.789304 2.437415 3.822626 15 C 3.753012 3.991124 5.463546 2.909885 5.033104 16 C 1.731088 4.206658 7.104240 2.955673 4.301333 17 C 1.711816 6.243929 9.473979 4.990174 5.951919 18 C 2.538359 6.275263 8.760084 4.096685 5.467379 19 C 8.171486 11.458199 12.306742 7.973115 9.425833 20 C 3.975393 7.547061 9.487622 4.770108 6.242885 21 C 4.688079 8.632425 10.856991 6.107476 7.267845 22 C 6.059518 9.846876 11.668569 6.984115 8.201800 23 C 6.748962 10.107653 11.255343 6.765995 8.246164 24 C 6.284018 9.205100 9.942898 5.590885 7.361708 25 C 4.971943 7.896165 8.987132 4.457644 6.310895 26 C 5.204273 2.363642 3.615494 2.349777 2.869621 27 C 6.352221 3.613392 2.343398 2.640674 3.661781 28 C 7.503149 4.066413 1.344174 4.021795 4.602860 29 C 7.741287 3.611701 2.347520 4.931153 4.929203 30 C 6.834333 2.344108 3.602806 4.781363 4.367740 31 C 5.531667 1.355699 4.055131 3.669487 3.334240 32 H 8.284350 6.170573 6.162142 4.913632 3.115332 33 H 6.208283 2.657267 5.896785 4.683693 2.125839 34 H 4.137639 4.753120 5.717142 0.972674 3.452526 35 H 2.845083 2.360069 6.090272 3.348752 4.011157 36 H 2.442263 7.133230 10.547521 6.047168 6.851487 37 H 4.410344 8.650265 11.382849 6.624833 7.513524 38 H 6.752847 10.705478 12.721177 8.010981 9.060229 39 H 7.106820 9.641851 9.785700 5.757217 7.679129 40 H 4.915342 7.282644 7.965418 3.580272 5.775726 41 H 6.501088 4.497452 2.583659 2.248744 3.931773 42 H 8.765235 4.498089 2.587781 5.970873 5.889011 43 H 7.270548 2.557630 4.499348 5.745411 5.019856 44 H 3.696732 2.323907 6.411712 3.345505 2.051427 45 H 3.624979 3.890228 6.706633 2.568946 2.057864 46 H 4.223620 4.805471 5.409523 2.567910 5.214094 47 H 3.538360 4.576852 6.401117 3.903603 5.931383 48 H 4.648590 3.724796 4.678560 3.272242 5.180125 6 7 8 9 10 6 N 0.000000 7 N 2.259136 0.000000 8 N 4.850761 6.688392 0.000000 9 N 9.807414 12.012335 7.606759 0.000000 10 C 1.318945 1.355914 6.152641 10.863507 0.000000 11 C 2.201329 1.318752 5.760643 11.720214 2.083032 12 C 2.440479 3.587397 3.289216 9.909720 3.468230 13 C 3.197853 4.419818 2.953666 9.960114 4.223833 14 C 4.643375 5.818215 2.463181 10.008021 5.714966 15 C 5.690680 6.889075 3.132939 10.287390 6.726492 16 C 4.972140 6.463591 1.301569 8.865609 6.189439 17 C 6.464230 8.097579 2.300816 7.744372 7.716618 18 C 5.741632 7.617713 1.376357 6.843689 7.045852 19 C 8.882995 11.095863 6.465002 1.159435 9.993481 20 C 6.221366 8.289428 2.455757 5.377750 7.516684 21 C 7.230664 9.255624 3.729691 4.819529 8.483866 22 C 7.973330 10.080773 4.867867 3.501387 9.182514 23 C 7.831487 10.037028 5.070815 2.586413 9.012497 24 C 6.910925 9.155428 4.228650 3.501486 8.108637 25 C 6.047292 8.245133 2.849209 4.820535 7.316305 26 C 3.620059 4.165594 4.409679 11.309555 4.257641 27 C 3.999426 4.543803 5.166954 11.523237 4.469182 28 C 4.961430 4.962597 6.509660 12.847471 5.123307 29 C 5.548660 5.067910 7.178362 13.907589 5.571168 30 C 5.278387 4.721969 6.658268 13.739233 5.396964 31 C 4.364947 4.257849 5.336247 12.502415 4.760465 32 H 2.094573 2.144714 6.883682 10.892737 1.077452 33 H 3.224338 2.147067 6.088875 12.467164 3.140600 34 H 3.498771 5.418937 1.960069 8.142858 4.746279 35 H 5.063085 5.866419 3.314879 10.914302 6.005582 36 H 7.351834 8.954542 3.340580 7.705790 8.582604 37 H 7.627135 9.513488 4.076070 5.620155 8.860284 38 H 8.843324 10.900802 5.825774 3.483337 10.020382 39 H 7.087983 9.346615 4.861724 3.484034 8.220386 40 H 5.504179 7.689925 2.491999 5.631848 6.767591 41 H 3.953736 4.920006 4.918826 10.748090 4.542391 42 H 6.459993 5.753718 8.246824 14.915384 6.336875 43 H 6.033678 5.190403 7.413504 14.629185 6.055314 44 H 3.283937 3.899593 3.763679 10.633406 4.107187 45 H 2.619050 4.195462 2.695956 8.930583 3.814956 46 H 5.622655 7.075259 2.924344 9.531741 6.711369 47 H 6.651678 7.841268 3.442858 10.486701 7.717999 48 H 5.879178 6.795435 4.132630 11.227941 6.760540 11 12 13 14 15 11 C 0.000000 12 C 2.505555 0.000000 13 C 3.439524 1.547844 0.000000 14 C 4.696020 2.528858 1.560190 0.000000 15 C 5.866955 3.896909 2.550013 1.529053 0.000000 16 C 5.365646 2.892123 2.503748 1.499664 2.477753 17 C 7.053974 4.644460 4.772054 3.903874 4.682873 18 C 6.703014 4.263531 4.238170 3.656468 4.325907 19 C 10.730126 8.835657 8.880681 8.881277 9.192051 20 C 7.544436 5.242670 5.249543 4.912652 5.438089 21 C 8.531873 6.310414 6.508862 6.131044 6.724920 22 C 9.485861 7.381423 7.567743 7.321300 7.829255 23 C 9.563874 7.548444 7.584636 7.508221 7.869266 24 C 8.697804 6.686239 6.540785 6.558123 6.809151 25 C 7.652015 5.486069 5.286598 5.199965 5.508966 26 C 3.290067 2.527698 1.516840 2.516219 3.004228 27 C 4.023728 3.636008 2.525881 3.554996 3.567812 28 C 4.604158 4.771114 3.793518 4.696140 4.571914 29 C 4.615402 5.106219 4.334298 5.072637 5.081059 30 C 3.981974 4.383959 3.832038 4.406897 4.702389 31 C 3.266012 3.081822 2.546865 3.134176 3.707969 32 H 3.123259 4.454305 5.118678 6.635671 7.563283 33 H 1.077240 2.824297 3.703030 4.709258 5.898656 34 H 4.705976 2.637028 1.919508 2.478732 3.008421 35 H 4.634146 2.753462 2.157462 1.089593 2.153819 36 H 7.918435 5.584576 5.821769 4.936869 5.688580 37 H 8.708635 6.490396 6.815774 6.306936 7.008840 38 H 10.312441 8.254394 8.534807 8.253631 8.805026 39 H 9.000803 7.130146 6.869180 7.025167 7.145015 40 H 7.109103 4.978966 4.551561 4.566289 4.737896 41 H 4.532726 3.895085 2.722539 3.780237 3.653978 42 H 5.438804 6.153226 5.413652 6.115902 6.037278 43 H 4.437016 5.042104 4.676248 5.095516 5.453629 44 H 2.638923 1.086273 2.183360 2.663869 4.134568 45 H 3.272275 1.087341 2.157217 2.846580 4.213274 46 H 6.184250 4.175284 2.772336 2.157932 1.088372 47 H 6.752447 4.686068 3.498476 2.163378 1.088344 48 H 5.818534 4.236221 2.805447 2.165480 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423943 0.000000 18 C 2.222905 1.367392 0.000000 19 C 7.715885 6.598134 5.684258 0.000000 20 C 3.586482 2.530793 1.466015 4.218316 0.000000 21 C 4.714162 3.014924 2.496359 3.708402 1.398922 22 C 5.964700 4.392290 3.763897 2.446753 2.417200 23 C 6.305748 5.195438 4.257286 1.426978 2.791339 24 C 5.521213 4.938436 3.753469 2.446479 2.417720 25 C 4.140584 3.761399 2.479112 3.709051 1.398309 26 C 3.835222 6.191939 5.722546 10.257511 6.734451 27 C 4.827990 7.187646 6.529827 10.533317 7.362458 28 C 6.071473 8.466705 7.874468 11.876117 8.738663 29 C 6.522984 8.911710 8.507669 12.897946 9.517517 30 C 5.829316 8.135324 7.910530 12.681641 9.046928 31 C 4.500264 6.782253 6.560238 11.425897 7.714580 32 H 7.059601 8.502182 7.733600 10.105617 8.039756 33 H 5.473984 7.182034 7.017306 11.439851 8.010470 34 H 2.469334 4.213044 3.202411 7.087691 3.801868 35 H 2.117664 4.260000 4.326824 9.774007 5.691226 36 H 3.478343 1.076110 2.207478 6.598780 2.934353 37 H 4.825461 2.718316 2.722011 4.570513 2.155854 38 H 6.851461 5.050078 4.634570 2.667647 3.396641 39 H 6.157537 5.876145 4.619403 2.667718 3.397246 40 H 3.756418 4.032844 2.677115 4.580160 2.144446 41 H 4.847722 7.102183 6.268076 9.800266 6.919734 42 H 7.580163 9.971471 9.579667 13.920218 10.585955 43 H 6.474824 8.685054 8.601751 13.554561 9.808965 44 H 3.044604 4.662507 4.599616 9.535124 5.744005 45 H 2.631957 3.929905 3.455363 7.854104 4.314645 46 H 2.745072 4.782083 4.140151 8.472907 5.014092 47 H 2.699094 4.526548 4.395876 9.382536 5.561016 48 H 3.427898 5.713606 5.374859 10.150348 6.474900 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404300 1.398752 0.000000 24 C 2.782858 2.421729 1.397517 0.000000 25 C 2.409210 2.782580 2.404135 1.382309 0.000000 26 C 8.015456 9.053658 8.998995 7.884211 6.673675 27 C 8.706287 9.618474 9.368512 8.137915 7.045725 28 C 10.083280 10.999942 10.732010 9.483063 8.411798 29 C 10.820311 11.833715 11.693528 10.504116 9.355563 30 C 10.279772 11.387042 11.407196 10.315746 9.085026 31 C 8.923835 10.050510 10.126116 9.084322 7.825427 32 H 8.967958 9.531591 9.244998 8.346016 7.705139 33 H 8.978245 10.028482 10.214300 9.379707 8.251982 34 H 5.148661 6.027123 5.843539 4.702616 3.516874 35 H 6.802590 8.064287 8.377802 7.511411 6.139592 36 H 2.909699 4.235068 5.267368 5.289256 4.294516 37 H 1.080581 2.125940 3.378635 3.863313 3.393492 38 H 2.140031 1.080147 2.152135 3.399846 3.862709 39 H 3.863126 3.400155 2.151107 1.080278 2.141418 40 H 3.386482 3.862193 3.383915 2.136406 1.079646 41 H 8.285876 9.086418 8.704353 7.417341 6.422563 42 H 11.894854 12.899591 12.733628 11.524807 10.395984 43 H 10.990818 12.148295 12.253190 11.211682 9.951129 44 H 6.708364 7.877963 8.206472 7.445034 6.197210 45 H 5.311070 6.356404 6.568030 5.796205 4.630435 46 H 6.362264 7.338070 7.212415 6.061732 4.842028 47 H 6.749105 7.894685 8.045031 7.085712 5.785126 48 H 7.780485 8.868126 8.852586 7.736659 6.467140 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398438 1.382425 0.000000 29 C 2.817486 2.425250 1.382124 0.000000 30 C 2.437844 2.783553 2.376654 1.388001 0.000000 31 C 1.390020 2.373284 2.710984 2.385990 1.380419 32 H 5.137464 5.136407 5.711055 6.257405 6.253052 33 H 3.395272 4.309526 4.739367 4.450506 3.559373 34 H 3.181687 3.591582 4.973222 5.854990 5.614855 35 H 2.709851 3.938317 4.876801 4.950076 4.039200 36 H 7.234918 8.256327 9.528663 9.938601 9.113786 37 H 8.326526 9.154225 10.513610 11.136069 10.473351 38 H 10.034410 10.646055 12.028438 12.830166 12.335362 39 H 8.099913 8.171340 9.468139 10.583304 10.534987 40 H 5.844587 6.096348 7.444550 8.443586 8.269250 41 H 2.141739 1.078128 2.141707 3.396443 3.861585 42 H 3.896875 3.396583 2.140705 1.079625 2.158254 43 H 3.401014 3.862814 3.370940 2.159089 1.079825 44 H 2.899201 4.198049 5.176609 5.237416 4.263771 45 H 3.443713 4.433343 5.668819 6.124743 5.451714 46 H 3.360164 3.611706 4.716565 5.485291 5.324437 47 H 3.995866 4.610875 5.522395 5.912864 5.448049 48 H 2.664115 3.038710 3.795096 4.214817 3.949838 31 32 33 34 35 31 C 0.000000 32 H 5.715942 0.000000 33 H 2.933016 4.152841 0.000000 34 H 4.416130 5.389945 5.247413 0.000000 35 H 2.804557 7.004233 4.399160 3.488097 0.000000 36 H 7.763890 9.349654 8.015854 5.249451 5.199858 37 H 9.099306 9.417490 9.051215 5.696376 6.829091 38 H 10.984270 10.353450 10.833024 7.057223 8.936713 39 H 9.376356 8.349515 9.751932 4.963125 8.037882 40 H 7.066413 7.168962 7.723826 2.689682 5.584912 41 H 3.358351 5.064126 5.008976 3.154475 4.414032 42 H 3.376746 6.940829 5.224303 6.904351 5.947384 43 H 2.129399 6.931662 3.786016 6.532381 4.530785 44 H 2.972238 5.153529 2.540800 3.533972 2.451133 45 H 4.130937 4.682836 3.704796 2.396012 3.255609 46 H 4.353428 7.438591 6.392868 2.552090 3.054049 47 H 4.500900 8.579399 6.691761 3.836277 2.508355 48 H 3.199579 7.594506 5.775662 3.651840 2.478230 36 37 38 39 40 36 H 0.000000 37 H 2.263237 0.000000 38 H 4.685977 2.449219 0.000000 39 H 6.304267 4.943559 4.291628 0.000000 40 H 4.769070 4.285876 4.942332 2.465906 0.000000 41 H 8.175434 8.844555 10.137689 7.346811 5.421177 42 H 10.993812 12.214061 13.900818 11.565271 9.465093 43 H 9.610771 11.099861 13.062952 11.484661 9.181589 44 H 5.522419 6.720323 8.685572 7.982341 5.776406 45 H 4.826420 5.504208 7.207185 6.317671 4.271359 46 H 5.799725 6.801566 8.358011 6.287475 3.971159 47 H 5.429766 6.936262 8.818165 7.500511 5.134009 48 H 6.718231 8.072179 9.856745 7.990462 5.625205 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940927 2.517331 0.000000 44 H 4.658108 6.246876 4.715869 0.000000 45 H 4.478479 7.181630 6.118471 1.767034 0.000000 46 H 3.371309 6.436924 6.188015 4.651841 4.332245 47 H 4.719881 6.816261 6.074648 4.766558 4.906534 48 H 3.315473 5.103875 4.705243 4.427722 4.777078 46 47 48 46 H 0.000000 47 H 1.769655 0.000000 48 H 1.768958 1.766929 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388943 0.0704182 0.0657480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6877561220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6479030316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000404 -0.000144 0.000101 Rot= 1.000000 0.000003 0.000003 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2723 401. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 6 cycles NFock= 6 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 0.000000271 0.000003123 0.000001225 2 9 0.000003497 0.000005608 0.000001670 3 9 -0.000006417 -0.000000960 0.000001434 4 8 -0.000007181 -0.000000882 -0.000001414 5 7 0.000010578 -0.000009536 -0.000002543 6 7 0.000002358 -0.000002145 0.000001200 7 7 0.000004122 -0.000004011 -0.000003221 8 7 0.000003984 0.000000431 0.000002838 9 7 -0.000002048 -0.000008610 -0.000002435 10 6 0.000004770 -0.000005090 -0.000001123 11 6 0.000007925 0.000006518 0.000004897 12 6 0.000005525 0.000005379 0.000003228 13 6 0.000006187 -0.000008363 0.000003698 14 6 -0.000000462 0.000003984 0.000003091 15 6 -0.000004526 0.000001484 -0.000002208 16 6 -0.000004849 0.000008299 0.000001563 17 6 0.000001597 0.000005638 0.000003591 18 6 -0.000003798 0.000000751 -0.000002403 19 6 -0.000006463 -0.000004108 -0.000004073 20 6 -0.000001670 -0.000000554 -0.000000142 21 6 -0.000000902 0.000000617 0.000001009 22 6 -0.000002738 -0.000001535 0.000000458 23 6 -0.000000713 -0.000004871 -0.000002761 24 6 -0.000002849 -0.000004214 -0.000002611 25 6 -0.000002500 -0.000003232 -0.000001692 26 6 -0.000001674 0.000003216 -0.000001703 27 6 -0.000002739 0.000000286 -0.000001051 28 6 0.000004541 -0.000003387 -0.000006303 29 6 -0.000001795 0.000002029 0.000003201 30 6 0.000000812 0.000003336 0.000000961 31 6 0.000001919 -0.000000003 -0.000000723 32 1 0.000006562 -0.000008023 -0.000002119 33 1 0.000005909 0.000000100 0.000000024 34 1 -0.000001731 -0.000000273 0.000000284 35 1 0.000001332 0.000005105 0.000001272 36 1 -0.000000419 0.000005336 0.000001908 37 1 0.000000037 0.000001582 0.000000211 38 1 -0.000000882 -0.000001674 -0.000000995 39 1 -0.000004642 -0.000006091 -0.000002926 40 1 -0.000003720 -0.000002858 -0.000001469 41 1 -0.000002764 -0.000002482 -0.000000895 42 1 0.000000001 0.000001097 -0.000000166 43 1 0.000002933 0.000004131 0.000001551 44 1 0.000005183 0.000001282 0.000001284 45 1 0.000001546 0.000001575 0.000001311 46 1 -0.000004637 0.000002211 0.000000296 47 1 -0.000004585 0.000005637 0.000001811 48 1 -0.000004888 0.000004148 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010578 RMS 0.000003668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006379 RMS 0.000001283 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.13D-09 DEPred=-6.74D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.50D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00264 0.00356 0.00552 0.00790 Eigenvalues --- 0.01037 0.01196 0.01360 0.01677 0.01751 Eigenvalues --- 0.01846 0.01898 0.01932 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02228 0.02237 Eigenvalues --- 0.02246 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02297 0.02303 0.02314 0.02318 0.02361 Eigenvalues --- 0.02444 0.02511 0.02622 0.02819 0.03783 Eigenvalues --- 0.04291 0.04648 0.04996 0.05370 0.05483 Eigenvalues --- 0.05624 0.05699 0.05936 0.06418 0.07175 Eigenvalues --- 0.07596 0.08138 0.08314 0.09619 0.12736 Eigenvalues --- 0.15450 0.15670 0.15862 0.15975 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16027 0.16130 0.16160 0.16243 0.16925 Eigenvalues --- 0.19102 0.19441 0.20832 0.22017 0.22307 Eigenvalues --- 0.22536 0.22948 0.23191 0.23564 0.23835 Eigenvalues --- 0.23954 0.24545 0.24772 0.24989 0.25018 Eigenvalues --- 0.25041 0.25344 0.25747 0.25843 0.27060 Eigenvalues --- 0.29444 0.29825 0.30435 0.30970 0.31367 Eigenvalues --- 0.33485 0.34188 0.34652 0.34947 0.35006 Eigenvalues --- 0.35052 0.35124 0.35331 0.35832 0.35949 Eigenvalues --- 0.35965 0.35995 0.36030 0.36032 0.36173 Eigenvalues --- 0.36345 0.36456 0.36503 0.36748 0.38321 Eigenvalues --- 0.39211 0.40414 0.41291 0.42177 0.42926 Eigenvalues --- 0.43513 0.44116 0.46101 0.46168 0.46850 Eigenvalues --- 0.47247 0.47469 0.47660 0.47863 0.48291 Eigenvalues --- 0.48858 0.49420 0.50075 0.52232 0.52951 Eigenvalues --- 0.53467 0.53876 0.54560 0.56442 0.60219 Eigenvalues --- 0.64422 0.67693 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.74669759D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18356 -0.11894 -0.06462 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00001 -0.00001 3.27128 R2 3.23486 -0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54012 -0.00000 -0.00000 -0.00001 -0.00001 2.54011 R5 2.65537 -0.00001 0.00000 -0.00001 -0.00001 2.65536 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54868 -0.00000 0.00000 -0.00001 -0.00001 2.54868 R8 2.53696 0.00000 0.00000 0.00001 0.00001 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00001 -0.00001 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 -0.00000 2.56230 R12 2.49208 -0.00000 -0.00000 -0.00001 -0.00001 2.49207 R13 2.45961 0.00000 -0.00000 0.00001 0.00001 2.45962 R14 2.60094 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19101 0.00000 -0.00000 0.00000 0.00000 2.19101 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92500 0.00000 -0.00000 0.00001 0.00001 2.92501 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R21 2.94833 -0.00000 -0.00001 -0.00001 -0.00002 2.94832 R22 2.86641 0.00001 0.00000 0.00002 0.00002 2.86643 R23 2.88949 0.00000 0.00001 0.00000 0.00001 2.88950 R24 2.83395 -0.00000 0.00001 -0.00000 0.00000 2.83396 R25 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58400 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69660 -0.00000 -0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 0.00000 2.64242 R35 2.60986 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64092 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61218 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 -0.00000 0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61240 0.00000 0.00000 0.00000 0.00001 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 -0.00000 0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85404 -0.00000 -0.00001 -0.00000 -0.00001 1.85403 A3 1.91575 0.00000 -0.00000 0.00001 0.00000 1.91575 A4 2.12750 0.00000 0.00000 0.00001 0.00002 2.12752 A5 2.23730 -0.00001 -0.00000 -0.00001 -0.00002 2.23728 A6 1.78486 -0.00000 0.00000 -0.00001 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00001 -0.00000 1.95799 A9 2.01144 0.00000 -0.00000 0.00001 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00001 -0.00001 2.12125 A11 2.15045 -0.00000 0.00001 0.00000 0.00001 2.15045 A12 1.92734 0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00001 -0.00000 0.00001 2.13900 A14 2.21677 0.00000 -0.00001 0.00000 -0.00000 2.21676 A15 1.97127 0.00000 -0.00001 0.00001 0.00001 1.97127 A16 1.87792 -0.00000 0.00000 -0.00001 -0.00001 1.87791 A17 1.88568 0.00000 0.00001 0.00001 0.00002 1.88570 A18 1.93291 -0.00000 -0.00000 -0.00001 -0.00001 1.93289 A19 1.89600 0.00000 -0.00000 0.00001 0.00000 1.89600 A20 1.89839 -0.00000 0.00000 -0.00001 -0.00001 1.89839 A21 1.91345 0.00000 -0.00000 0.00001 0.00000 1.91345 A22 1.92781 -0.00000 0.00001 -0.00001 0.00000 1.92781 A23 1.86746 0.00000 -0.00001 0.00002 0.00001 1.86748 A24 1.90080 0.00000 0.00000 -0.00001 -0.00001 1.90079 A25 1.93956 -0.00000 -0.00000 0.00000 -0.00000 1.93956 A26 1.91482 -0.00000 0.00000 -0.00001 -0.00001 1.91481 A27 1.94193 -0.00000 0.00000 -0.00001 -0.00001 1.94192 A28 1.91647 0.00000 0.00002 -0.00000 0.00002 1.91649 A29 1.87958 -0.00000 0.00000 -0.00001 -0.00001 1.87957 A30 1.91609 0.00000 -0.00001 0.00001 -0.00000 1.91608 A31 1.91160 0.00000 -0.00000 -0.00000 -0.00001 1.91159 A32 1.89734 -0.00000 -0.00000 0.00001 0.00001 1.89735 A33 1.91850 -0.00000 -0.00001 -0.00000 -0.00001 1.91849 A34 1.92606 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92880 -0.00000 0.00001 -0.00000 0.00000 1.92880 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89722 0.00000 -0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00001 1.89407 A39 1.98590 0.00000 -0.00000 0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00001 0.00001 2.15111 A41 2.14615 -0.00000 0.00000 -0.00001 -0.00001 2.14614 A42 1.92944 -0.00000 -0.00000 -0.00001 -0.00001 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00001 2.24848 A45 1.98929 0.00000 -0.00000 0.00001 0.00001 1.98929 A46 2.08567 -0.00000 0.00000 -0.00001 -0.00000 2.08566 A47 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A48 2.11558 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09202 A50 2.07558 0.00000 0.00000 0.00001 0.00001 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A53 2.07601 0.00000 0.00000 0.00001 0.00001 2.07601 A54 2.08991 -0.00000 -0.00000 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2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14028 -0.00000 -0.00000 -0.00001 -0.00001 2.14027 A75 2.06256 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 -0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08364 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15151 A84 3.14154 0.00000 0.00001 0.00001 0.00002 3.14155 A85 3.14140 0.00000 0.00000 0.00001 0.00002 3.14142 D1 0.00055 0.00000 -0.00000 0.00002 0.00002 0.00057 D2 3.13291 -0.00000 -0.00002 -0.00001 -0.00003 3.13288 D3 0.00536 -0.00000 0.00001 -0.00004 -0.00004 0.00532 D4 -3.12113 -0.00000 -0.00001 0.00001 -0.00001 -3.12114 D5 1.24533 -0.00000 -0.00002 0.00002 -0.00000 1.24533 D6 -0.84936 -0.00000 -0.00003 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000709 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-2.108607D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902676 8.103510 6.707411 2 9 0 -1.697058 11.031353 3.033234 3 9 0 2.321650 9.168219 -0.073671 4 8 0 1.177099 8.315212 4.493284 5 7 0 1.079470 11.286985 4.980530 6 7 0 2.365664 11.070431 5.323757 7 7 0 2.157700 13.025724 4.211425 8 7 0 -0.480730 7.326369 6.511796 9 7 0 3.577592 4.015233 12.028042 10 6 0 2.968098 12.140427 4.842301 11 6 0 0.976382 12.448990 4.316123 12 6 0 0.046840 10.314004 5.241074 13 6 0 0.063389 9.133682 4.239871 14 6 0 -1.258366 8.319611 4.396140 15 6 0 -1.263038 7.089966 3.487310 16 6 0 -1.428204 7.895678 5.824578 17 6 0 -2.170561 7.374961 8.072527 18 6 0 -0.877305 7.027810 7.795520 19 6 0 2.821025 4.525254 11.312657 20 6 0 0.069030 6.385160 8.712388 21 6 0 -0.209771 6.269685 10.078375 22 6 0 0.686069 5.658835 10.933775 23 6 0 1.889935 5.153151 10.432272 24 6 0 2.181815 5.265579 9.070207 25 6 0 1.276031 5.876174 8.223151 26 6 0 0.193101 9.629474 2.812215 27 6 0 1.221540 9.170869 1.995452 28 6 0 1.318212 9.627044 0.694042 29 6 0 0.425060 10.532823 0.153571 30 6 0 -0.603201 11.000294 0.960230 31 6 0 -0.697175 10.542535 2.259144 32 1 0 4.028933 12.289675 4.957435 33 1 0 0.036234 12.825209 3.948663 34 1 0 0.990406 7.853129 5.328582 35 1 0 -2.085221 8.975591 4.125566 36 1 0 -2.727333 7.232459 8.982314 37 1 0 -1.128329 6.670638 10.482284 38 1 0 0.463876 5.576274 11.987593 39 1 0 3.111399 4.873721 8.683785 40 1 0 1.495483 5.957963 7.169211 41 1 0 1.937441 8.463558 2.382173 42 1 0 0.535701 10.864103 -0.867998 43 1 0 -1.327435 11.713720 0.596182 44 1 0 -0.907605 10.831734 5.209838 45 1 0 0.199248 9.921386 6.243538 46 1 0 -0.412871 6.452207 3.721908 47 1 0 -2.178769 6.518843 3.627819 48 1 0 -1.198135 7.387764 2.442332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850295 0.000000 3 F 8.626138 5.410558 0.000000 4 O 4.646691 4.215441 4.784840 0.000000 5 N 5.382761 3.400943 5.619353 3.013034 0.000000 6 N 6.202622 4.664090 5.722986 3.113455 1.348702 7 N 7.487693 4.497201 5.767953 4.819746 2.185708 8 N 2.551085 5.225587 7.390137 2.792956 4.523879 9 N 9.328289 12.567993 13.212953 9.001376 10.430072 10 C 7.364871 5.125080 5.780890 4.238131 2.077110 11 C 6.296709 3.286759 5.643004 4.142438 1.342505 12 C 3.966872 2.903503 5.893564 2.414921 1.442532 13 C 3.993438 2.855924 4.869043 1.405155 2.493534 14 C 2.844720 3.066514 5.789288 2.437405 3.822603 15 C 3.752964 3.991126 5.463488 2.909893 5.033092 16 C 1.731085 4.206702 7.104231 2.955665 4.301372 17 C 1.711817 6.244028 9.473979 4.990178 5.952065 18 C 2.538353 6.275326 8.760070 4.096674 5.467513 19 C 8.171472 11.458239 12.306704 7.973088 9.426020 20 C 3.975386 7.547117 9.487600 4.770091 6.243048 21 C 4.688075 8.632470 10.856963 6.107441 7.267976 22 C 6.059512 9.846919 11.668538 6.984081 8.201949 23 C 6.748950 10.107698 11.255310 6.765970 8.246349 24 C 6.284004 9.205153 9.942870 5.590880 7.361926 25 C 4.971929 7.896225 8.987109 4.457646 6.311110 26 C 5.204321 2.363645 3.615496 2.349793 2.869597 27 C 6.352241 3.613392 2.343399 2.640698 3.661806 28 C 7.503177 4.066419 1.344169 4.021822 4.602867 29 C 7.741331 3.611700 2.347517 4.931173 4.929152 30 C 6.834401 2.344106 3.602804 4.781380 4.367652 31 C 5.531741 1.355701 4.055129 3.669503 3.334159 32 H 8.284540 6.170324 6.162007 4.913731 3.115326 33 H 6.208246 2.657109 5.897107 4.683829 2.125846 34 H 4.137625 4.753124 5.717168 0.972676 3.452599 35 H 2.845116 2.360088 6.090254 3.348738 4.011081 36 H 2.442265 7.133346 10.547524 6.047176 6.851657 37 H 4.410339 8.650297 11.382814 6.624783 7.513610 38 H 6.752845 10.705516 12.721143 8.010939 9.060359 39 H 7.106806 9.641910 9.785676 5.757228 7.679374 40 H 4.915326 7.282713 7.965403 3.580305 5.775973 41 H 6.501081 4.497448 2.583667 2.248758 3.931834 42 H 8.765280 4.498088 2.587777 5.970894 5.888955 43 H 7.270634 2.557629 4.499343 5.745428 5.019741 44 H 3.696788 2.323938 6.411773 3.345493 2.051414 45 H 3.625160 3.890252 6.706637 2.568925 2.057873 46 H 4.223643 4.805413 5.409321 2.567842 5.214048 47 H 3.538234 4.576935 6.401093 3.903565 5.931368 48 H 4.648511 3.724760 4.678587 3.272354 5.180141 6 7 8 9 10 6 N 0.000000 7 N 2.259138 0.000000 8 N 4.850917 6.688474 0.000000 9 N 9.807753 12.012682 7.606744 0.000000 10 C 1.318946 1.355913 6.152787 10.863937 0.000000 11 C 2.201331 1.318748 5.760678 11.720420 2.083028 12 C 2.440484 3.587386 3.289229 9.909775 3.468226 13 C 3.197855 4.419836 2.953657 9.960108 4.223834 14 C 4.643390 5.818172 2.463179 10.008001 5.714953 15 C 5.690704 6.889050 3.132956 10.287361 6.726490 16 C 4.972254 6.463617 1.301573 8.865597 6.189526 17 C 6.464485 8.097721 2.300819 7.744360 7.716855 18 C 5.741884 7.617871 1.376355 6.843681 7.046096 19 C 8.883333 11.096192 6.464989 1.159435 9.993898 20 C 6.221665 8.289651 2.455751 5.377743 7.516999 21 C 7.230935 9.255814 3.729676 4.819530 8.484159 22 C 7.973626 10.081009 4.867852 3.501392 9.182851 23 C 7.831823 10.037333 5.070804 2.586411 9.012893 24 C 6.911294 9.155774 4.228648 3.501478 8.109067 25 C 6.047652 8.245445 2.849211 4.820527 7.316701 26 C 3.619976 4.165568 4.409676 11.309551 4.257551 27 C 3.999371 4.543880 5.166940 11.523213 4.469148 28 C 4.961329 4.962636 6.509652 12.847442 5.123209 29 C 5.548494 5.067818 7.178359 13.907569 5.570962 30 C 5.278205 4.721781 6.658274 13.739234 5.396717 31 C 4.364803 4.257693 5.336256 12.502427 4.760271 32 H 2.094568 2.144717 6.883859 10.893281 1.077452 33 H 3.224341 2.147061 6.088854 12.467287 3.140596 34 H 3.498912 5.419074 1.960029 8.142834 4.746437 35 H 5.063041 5.866287 3.314879 10.914290 6.005491 36 H 7.352121 8.954711 3.340584 7.705782 8.582878 37 H 7.627356 9.513610 4.076045 5.620163 8.860515 38 H 8.843600 10.901015 5.825758 3.483347 10.020700 39 H 7.088379 9.347016 4.861728 3.484020 8.220861 40 H 5.504566 7.690272 2.492016 5.631839 6.768011 41 H 3.953742 4.920167 4.918794 10.748045 4.542449 42 H 6.459811 5.753610 8.246821 14.915360 6.336644 43 H 6.033470 5.190136 7.413518 14.629197 6.055015 44 H 3.283937 3.899553 3.763629 10.633418 4.107168 45 H 2.619095 4.195466 2.696006 8.930640 3.814989 46 H 5.622648 7.075210 2.924422 9.531762 6.711340 47 H 6.651693 7.841242 3.442784 10.486538 7.717993 48 H 5.879227 6.795434 4.132673 11.227973 6.760559 11 12 13 14 15 11 C 0.000000 12 C 2.505544 0.000000 13 C 3.439570 1.547851 0.000000 14 C 4.695985 2.528849 1.560181 0.000000 15 C 5.866947 3.896907 2.550006 1.529059 0.000000 16 C 5.365642 2.892150 2.503757 1.499666 2.477756 17 C 7.054048 4.644563 4.772094 3.903881 4.682845 18 C 6.703100 4.263602 4.238188 3.656465 4.325890 19 C 10.730321 8.835714 8.880679 8.881260 9.192028 20 C 7.544566 5.242741 5.249554 4.912645 5.438070 21 C 8.531959 6.310456 6.508858 6.131032 6.724907 22 C 9.485980 7.381467 7.567737 7.321286 7.829241 23 C 9.564054 7.548506 7.584638 7.508206 7.869244 24 C 8.698033 6.686327 6.540802 6.558114 6.809122 25 C 7.652227 5.486167 5.286622 5.199958 5.508934 26 C 3.290128 2.527713 1.516851 2.516210 3.004196 27 C 4.023890 3.636033 2.525889 3.554979 3.567761 28 C 4.604314 4.771143 3.793533 4.696133 4.571866 29 C 4.615462 5.106233 4.334311 5.072634 5.081018 30 C 3.981937 4.383968 3.832053 4.406901 4.702359 31 C 3.265965 3.081833 2.546882 3.134179 3.707940 32 H 3.123257 4.454300 5.118665 6.635660 7.563279 33 H 1.077240 2.824286 3.703095 4.709207 5.898640 34 H 4.706082 2.637020 1.919496 2.478714 3.008439 35 H 4.634029 2.753433 2.157448 1.089591 2.153819 36 H 7.918525 5.584696 5.821816 4.936877 5.688544 37 H 8.708657 6.490410 6.815754 6.306915 7.008827 38 H 10.312533 8.254424 8.534795 8.253616 8.805016 39 H 9.001082 7.130249 6.869207 7.025162 7.144984 40 H 7.109361 4.979093 4.551606 4.566288 4.737855 41 H 4.532932 3.895104 2.722532 3.780207 3.653922 42 H 5.438858 6.153239 5.413664 6.115902 6.037241 43 H 4.436909 5.042109 4.676265 5.095530 5.453610 44 H 2.638873 1.086272 2.183357 2.663813 4.134521 45 H 3.272255 1.087342 2.157225 2.846612 4.213314 46 H 6.184216 4.175246 2.772259 2.157927 1.088374 47 H 6.752436 4.686062 3.498466 2.163383 1.088342 48 H 5.818560 4.236249 2.805498 2.165487 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423947 0.000000 18 C 2.222903 1.367390 0.000000 19 C 7.715875 6.598121 5.684249 0.000000 20 C 3.586478 2.530789 1.466014 4.218308 0.000000 21 C 4.714152 3.014922 2.496355 3.708398 1.398923 22 C 5.964690 4.392284 3.763892 2.446752 2.417198 23 C 6.305740 5.195427 4.257280 1.426976 2.791333 24 C 5.521211 4.938424 3.753465 2.446478 2.417717 25 C 4.140584 3.761388 2.479111 3.709049 1.398310 26 C 3.835232 6.191980 5.722565 10.257512 6.734465 27 C 4.827987 7.187662 6.529827 10.533300 7.362452 28 C 6.071476 8.466727 7.874471 11.876097 8.738658 29 C 6.522993 8.911745 8.507681 12.897935 9.517522 30 C 5.829335 8.135381 7.910559 12.681648 9.046951 31 C 4.500286 6.782317 6.560274 11.425914 7.714610 32 H 7.059709 8.502467 7.733894 10.106143 8.040138 33 H 5.473929 7.182019 7.017313 11.439961 8.010517 34 H 2.469311 4.213026 3.202386 7.087671 3.801844 35 H 2.117670 4.260025 4.326832 9.773998 5.691228 36 H 3.478347 1.076111 2.207480 6.598768 2.934352 37 H 4.825441 2.718316 2.722001 4.570513 2.155852 38 H 6.851450 5.050076 4.634566 2.667646 3.396640 39 H 6.157539 5.876132 4.619402 2.667717 3.397245 40 H 3.756425 4.032832 2.677117 4.580159 2.144449 41 H 4.847701 7.102172 6.268053 9.800229 6.919705 42 H 7.580174 9.971507 9.579680 13.920203 10.585959 43 H 6.474853 8.685127 8.601792 13.554578 9.809000 44 H 3.044561 4.662546 4.599620 9.535133 5.744014 45 H 2.632037 3.930073 3.455487 7.854166 4.314751 46 H 2.745129 4.782137 4.140209 8.472939 5.014142 47 H 2.699032 4.526415 4.395746 9.382380 5.560873 48 H 3.427900 5.713570 5.374860 10.150383 6.474916 21 22 23 24 25 21 C 0.000000 22 C 1.381078 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782861 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404134 1.382308 0.000000 26 C 8.015459 9.053659 8.998999 7.884226 6.673696 27 C 8.706272 9.618458 9.368498 8.137910 7.045724 28 C 10.083269 10.999929 10.731995 9.483054 8.411794 29 C 10.820309 11.833710 11.693521 10.504115 9.355568 30 C 10.279787 11.387054 11.407208 10.315764 9.085050 31 C 8.923856 10.050529 10.126136 9.084351 7.825461 32 H 8.968329 9.532021 9.245493 8.346536 7.705606 33 H 8.978240 10.028509 10.214395 9.379857 8.252117 34 H 5.148617 6.027084 5.843517 4.702619 3.516883 35 H 6.802587 8.064282 8.377796 7.511409 6.139593 36 H 2.909709 4.235069 5.267359 5.289242 4.294504 37 H 1.080581 2.125943 3.378637 3.863316 3.393494 38 H 2.140030 1.080147 2.152138 3.399851 3.862714 39 H 3.863129 3.400160 2.151108 1.080278 2.141418 40 H 3.386487 3.862198 3.383915 2.136406 1.079647 41 H 8.285839 9.086380 8.704318 7.417316 6.422541 42 H 11.894852 12.899585 12.733618 11.524802 10.395985 43 H 10.990845 12.148320 12.253212 11.211710 9.951162 44 H 6.708347 7.877953 8.206482 7.445068 6.197249 45 H 5.311139 6.356466 6.568103 5.796306 4.630558 46 H 6.362330 7.338129 7.212451 6.061747 4.842044 47 H 6.748978 7.894549 8.044877 7.085545 5.784957 48 H 7.780497 8.868147 8.852617 7.736696 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398445 1.382429 0.000000 29 C 2.817487 2.425247 1.382124 0.000000 30 C 2.437846 2.783551 2.376657 1.388001 0.000000 31 C 1.390022 2.373281 2.710987 2.385988 1.380417 32 H 5.137338 5.136317 5.710879 6.257119 6.252745 33 H 3.395415 4.309777 4.739651 4.450724 3.559484 34 H 3.181697 3.591604 4.973247 5.855007 5.614866 35 H 2.709835 3.938297 4.876792 4.950072 4.039202 36 H 7.234967 8.256348 9.528690 9.938646 9.113855 37 H 8.326515 9.154199 10.513590 11.136058 10.473356 38 H 10.034406 10.646034 12.028421 12.830158 12.335371 39 H 8.099937 8.171343 9.468135 10.583308 10.535011 40 H 5.844622 6.096359 7.444555 8.443598 8.269282 41 H 2.141732 1.078127 2.141712 3.396443 3.861582 42 H 3.896877 3.396581 2.140703 1.079626 2.158255 43 H 3.401016 3.862812 3.370941 2.159087 1.079825 44 H 2.899238 4.198095 5.176674 5.237478 4.263830 45 H 3.443724 4.433350 5.668830 6.124749 5.451726 46 H 3.360025 3.611520 4.716377 5.485124 5.324302 47 H 3.995873 4.610853 5.522394 5.912898 5.448105 48 H 2.664135 3.038749 3.795115 4.214806 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715713 0.000000 33 H 2.933081 4.152838 0.000000 34 H 4.416139 5.390115 5.247494 0.000000 35 H 2.804552 7.004144 4.399025 3.488072 0.000000 36 H 7.763966 9.349985 8.015846 5.249435 5.199887 37 H 9.099314 9.417796 9.051141 5.696312 6.829079 38 H 10.984285 10.353864 10.833020 7.057176 8.936707 39 H 9.376391 8.350085 9.752137 4.963152 8.037883 40 H 7.066457 7.169442 7.724015 2.689735 5.584917 41 H 3.358345 5.064137 5.009239 3.154492 4.414001 42 H 3.376744 6.940504 5.224522 6.904370 5.947385 43 H 2.129400 6.931301 3.786044 6.532392 4.530799 44 H 2.972291 5.153514 2.540735 3.533926 2.451059 45 H 4.130957 4.682878 3.704755 2.395989 3.255631 46 H 4.353308 7.438561 6.392830 2.552091 3.054040 47 H 4.500944 8.579391 6.691744 3.836219 2.508409 48 H 3.199547 7.594519 5.775683 3.651947 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.263265 0.000000 38 H 4.685986 2.449225 0.000000 39 H 6.304249 4.943562 4.291632 0.000000 40 H 4.769052 4.285878 4.942338 2.465907 0.000000 41 H 8.175426 8.844507 10.137647 7.346796 5.421168 42 H 10.993856 12.214051 13.900810 11.565269 9.465100 43 H 9.610860 11.099880 13.062974 11.484692 9.181629 44 H 5.522479 6.720277 8.685550 7.982394 5.776471 45 H 4.826603 5.504252 7.207232 6.317780 4.271512 46 H 5.799776 6.801638 8.358079 6.287473 3.971145 47 H 5.429621 6.936148 8.818040 7.500339 5.133826 48 H 6.718179 8.072173 9.856764 7.990509 5.625238 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940924 2.517329 0.000000 44 H 4.658136 6.246941 4.715928 0.000000 45 H 4.478473 7.181634 6.118485 1.767030 0.000000 46 H 3.371111 6.436758 6.187900 4.651769 4.332264 47 H 4.719824 6.816305 6.074730 4.766516 4.906552 48 H 3.315538 5.103862 4.705198 4.427689 4.777143 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768961 1.766931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388936 0.0704168 0.0657476 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6821243988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6422713865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000044 -0.000012 -0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3328 2860. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 -0.000000047 0.000006587 0.000001795 2 9 0.000002994 0.000003511 0.000001605 3 9 -0.000003480 -0.000002311 -0.000000613 4 8 -0.000004414 -0.000000933 -0.000001956 5 7 0.000007118 0.000001086 0.000003518 6 7 0.000003782 -0.000005694 -0.000006330 7 7 0.000006858 -0.000000200 0.000001217 8 7 -0.000000068 0.000000274 0.000001297 9 7 -0.000002713 -0.000007595 -0.000002216 10 6 0.000006774 -0.000006028 0.000001346 11 6 0.000007408 -0.000001487 -0.000002150 12 6 0.000002854 0.000002045 0.000002473 13 6 0.000004820 -0.000001372 0.000001224 14 6 -0.000004380 0.000001190 0.000001160 15 6 -0.000002755 0.000002979 0.000000048 16 6 -0.000000900 0.000005625 0.000000110 17 6 0.000000198 0.000003605 0.000000882 18 6 -0.000000992 0.000002841 0.000000038 19 6 -0.000004584 -0.000006402 -0.000004284 20 6 -0.000001199 -0.000000197 0.000000213 21 6 -0.000001202 0.000000279 -0.000000505 22 6 -0.000000468 -0.000002253 0.000000100 23 6 -0.000002890 -0.000003527 -0.000002086 24 6 -0.000002284 -0.000004893 -0.000001470 25 6 -0.000003479 -0.000002236 -0.000001234 26 6 -0.000001301 0.000001814 0.000000661 27 6 -0.000002395 0.000000279 -0.000001365 28 6 0.000001052 -0.000002284 -0.000000394 29 6 -0.000001996 0.000001782 0.000001110 30 6 0.000001793 0.000002899 -0.000000109 31 6 0.000002400 0.000001949 0.000003230 32 1 0.000006754 -0.000006985 -0.000002170 33 1 0.000006361 -0.000000623 0.000000218 34 1 -0.000000453 -0.000001192 -0.000000094 35 1 -0.000000122 0.000005300 0.000001809 36 1 -0.000000117 0.000004818 0.000001516 37 1 0.000000100 0.000001760 0.000000493 38 1 -0.000000720 -0.000001701 -0.000001053 39 1 -0.000004886 -0.000005945 -0.000002715 40 1 -0.000003990 -0.000002587 -0.000001292 41 1 -0.000002008 -0.000003050 -0.000001347 42 1 -0.000000328 0.000001066 0.000000185 43 1 0.000002673 0.000004140 0.000001840 44 1 0.000004304 0.000001923 0.000001428 45 1 0.000002030 0.000000778 0.000001063 46 1 -0.000005756 0.000001724 -0.000000043 47 1 -0.000005512 0.000005065 0.000001341 48 1 -0.000004833 0.000004171 0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007595 RMS 0.000003119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002527 RMS 0.000000658 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= -1.90D-09 DEPred=-2.11D-09 R= 9.02D-01 Trust test= 9.02D-01 RLast= 6.44D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00269 0.00351 0.00519 0.00786 Eigenvalues --- 0.00993 0.01169 0.01345 0.01680 0.01763 Eigenvalues --- 0.01846 0.01897 0.01931 0.02118 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02228 0.02237 Eigenvalues --- 0.02254 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02297 0.02303 0.02313 0.02319 0.02390 Eigenvalues --- 0.02498 0.02540 0.02732 0.03309 0.03932 Eigenvalues --- 0.04490 0.04767 0.04973 0.05405 0.05485 Eigenvalues --- 0.05647 0.05697 0.06020 0.06466 0.06910 Eigenvalues --- 0.07502 0.08297 0.08472 0.09652 0.12725 Eigenvalues --- 0.15628 0.15764 0.15871 0.15970 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.16035 0.16134 0.16231 0.16289 0.16948 Eigenvalues --- 0.19093 0.19664 0.21224 0.22038 0.22314 Eigenvalues --- 0.22529 0.22955 0.23149 0.23569 0.23912 Eigenvalues --- 0.24033 0.24623 0.24872 0.24989 0.25034 Eigenvalues --- 0.25071 0.25361 0.25791 0.25913 0.26568 Eigenvalues --- 0.29454 0.29949 0.30434 0.30985 0.31899 Eigenvalues --- 0.33557 0.34196 0.34648 0.34953 0.35018 Eigenvalues --- 0.35079 0.35122 0.35319 0.35833 0.35949 Eigenvalues --- 0.35974 0.35996 0.36029 0.36034 0.36196 Eigenvalues --- 0.36377 0.36444 0.36509 0.36803 0.38373 Eigenvalues --- 0.39074 0.40513 0.41230 0.42183 0.42926 Eigenvalues --- 0.43317 0.43950 0.46098 0.46143 0.46844 Eigenvalues --- 0.47270 0.47503 0.47783 0.47848 0.48399 Eigenvalues --- 0.48849 0.49726 0.50081 0.52251 0.53179 Eigenvalues --- 0.53446 0.53807 0.54529 0.56112 0.60199 Eigenvalues --- 0.64367 0.67159 1.28609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.80512591D-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: 1.37953 -0.37953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 0.00000 2.56191 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00001 2.54010 R5 2.65536 -0.00000 -0.00000 -0.00000 -0.00001 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 0.00000 1.83809 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56230 0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 -0.00000 0.00000 -0.00000 2.49207 R13 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0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 -0.00000 0.00000 -0.00000 2.60986 R36 2.04200 0.00000 -0.00000 0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 0.00000 2.64093 R40 2.61218 0.00000 -0.00000 0.00000 0.00000 2.61218 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 0.00000 2.61241 R46 2.03737 0.00000 -0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 -0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.907798D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103477 6.707403 2 9 0 -1.697028 11.031355 3.033249 3 9 0 2.321663 9.168202 -0.073666 4 8 0 1.177110 8.315183 4.493284 5 7 0 1.079478 11.286999 4.980499 6 7 0 2.365704 11.070447 5.323599 7 7 0 2.157604 13.025820 4.211431 8 7 0 -0.480714 7.326380 6.511809 9 7 0 3.577563 4.015211 12.028066 10 6 0 2.968071 12.140505 4.842195 11 6 0 0.976316 12.449028 4.316142 12 6 0 0.046881 10.313997 5.241086 13 6 0 0.063414 9.133668 4.239883 14 6 0 -1.258353 8.319620 4.396152 15 6 0 -1.263051 7.089984 3.487305 16 6 0 -1.428193 7.895685 5.824587 17 6 0 -2.170566 7.374926 8.072520 18 6 0 -0.877301 7.027803 7.795523 19 6 0 2.820999 4.525230 11.312676 20 6 0 0.069030 6.385150 8.712396 21 6 0 -0.209767 6.269703 10.078387 22 6 0 0.686066 5.658848 10.933791 23 6 0 1.889918 5.153131 10.432287 24 6 0 2.181793 5.265529 9.070217 25 6 0 1.276016 5.876129 8.223157 26 6 0 0.193122 9.629464 2.812225 27 6 0 1.221554 9.170855 1.995457 28 6 0 1.318232 9.627031 0.694048 29 6 0 0.425085 10.532821 0.153585 30 6 0 -0.603172 11.000295 0.960245 31 6 0 -0.697148 10.542531 2.259157 32 1 0 4.028911 12.289772 4.957265 33 1 0 0.036133 12.825230 3.948754 34 1 0 0.990427 7.853117 5.328594 35 1 0 -2.085197 8.975617 4.125584 36 1 0 -2.727350 7.232400 8.982295 37 1 0 -1.128315 6.670682 10.482292 38 1 0 0.463877 5.576308 11.987611 39 1 0 3.111365 4.873642 8.683796 40 1 0 1.495460 5.957893 7.169214 41 1 0 1.937449 8.463534 2.382177 42 1 0 0.535728 10.864106 -0.867983 43 1 0 -1.327399 11.713729 0.596199 44 1 0 -0.907575 10.831707 5.209877 45 1 0 0.199319 9.921388 6.243550 46 1 0 -0.412866 6.452233 3.721859 47 1 0 -2.178769 6.518848 3.627848 48 1 0 -1.198201 7.387800 2.442330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850306 0.000000 3 F 8.626139 5.410558 0.000000 4 O 4.646699 4.215443 4.784838 0.000000 5 N 5.382804 3.400900 5.619333 3.013072 0.000000 6 N 6.202715 4.664014 5.722844 3.113464 1.348699 7 N 7.487710 4.497132 5.768031 4.819845 2.185708 8 N 2.551088 5.225576 7.390135 2.792947 4.523894 9 N 9.328285 12.567988 13.212968 9.001382 10.430126 10 C 7.364937 5.125002 5.780840 4.238203 2.077109 11 C 6.296709 3.286698 5.643066 4.142508 1.342507 12 C 3.966911 2.903510 5.893562 2.414929 1.442531 13 C 3.993451 2.855931 4.869043 1.405150 2.493538 14 C 2.844716 3.066504 5.789290 2.437403 3.822598 15 C 3.752942 3.991104 5.463486 2.909895 5.033091 16 C 1.731084 4.206694 7.104231 2.955664 4.301385 17 C 1.711817 6.244034 9.473980 4.990184 5.952116 18 C 2.538353 6.275320 8.760069 4.096673 5.467550 19 C 8.171467 11.458235 12.306718 7.973094 9.426075 20 C 3.975386 7.547112 9.487604 4.770092 6.243091 21 C 4.688073 8.632453 10.856961 6.107437 7.268003 22 C 6.059509 9.846905 11.668541 6.984080 8.201984 23 C 6.748947 10.107693 11.255320 6.765975 8.246402 24 C 6.284003 9.205161 9.942888 5.590894 7.361997 25 C 4.971929 7.896233 8.987124 4.457659 6.311179 26 C 5.204328 2.363645 3.615496 2.349793 2.869575 27 C 6.352246 3.613392 2.343399 2.640698 3.661792 28 C 7.503183 4.066422 1.344166 4.021823 4.602842 29 C 7.741334 3.611698 2.347517 4.931171 4.929108 30 C 6.834406 2.344106 3.602804 4.781380 4.367602 31 C 5.531748 1.355702 4.055128 3.669502 3.334117 32 H 8.284622 6.170237 6.161912 4.913797 3.115324 33 H 6.208197 2.657063 5.897234 4.683894 2.125846 34 H 4.137640 4.753128 5.717172 0.972676 3.452629 35 H 2.845117 2.360070 6.090255 3.348734 4.011051 36 H 2.442263 7.133356 10.547525 6.047185 6.851722 37 H 4.410334 8.650268 11.382803 6.624770 7.513618 38 H 6.752842 10.705496 12.721142 8.010934 9.060385 39 H 7.106805 9.641927 9.785704 5.757251 7.679461 40 H 4.915325 7.282734 7.965426 3.580330 5.776062 41 H 6.501081 4.497447 2.583669 2.248754 3.931837 42 H 8.765283 4.498087 2.587778 5.970893 5.888908 43 H 7.270642 2.557630 4.499342 5.745429 5.019685 44 H 3.696790 2.323963 6.411790 3.345491 2.051411 45 H 3.625238 3.890269 6.706627 2.568930 2.057881 46 H 4.223654 4.805374 5.409264 2.567820 5.214041 47 H 3.538185 4.576936 6.401107 3.903552 5.931366 48 H 4.648472 3.724716 4.678622 3.272392 5.180142 6 7 8 9 10 6 N 0.000000 7 N 2.259138 0.000000 8 N 4.850977 6.688504 0.000000 9 N 9.807897 12.012791 7.606744 0.000000 10 C 1.318946 1.355914 6.152847 10.864098 0.000000 11 C 2.201330 1.318747 5.760679 11.720475 2.083028 12 C 2.440484 3.587384 3.289217 9.909768 3.468226 13 C 3.197826 4.419874 2.953644 9.960102 4.223846 14 C 4.643382 5.818179 2.463180 10.008004 5.714961 15 C 5.690688 6.889077 3.132978 10.287389 6.726506 16 C 4.972299 6.463629 1.301575 8.865598 6.189566 17 C 6.464610 8.097756 2.300820 7.744354 7.716950 18 C 5.741991 7.617912 1.376355 6.843679 7.046187 19 C 8.883480 11.096297 6.464989 1.159436 9.994057 20 C 6.221790 8.289712 2.455752 5.377740 7.517114 21 C 7.231058 9.255848 3.729673 4.819528 8.484260 22 C 7.973760 10.081063 4.867850 3.501391 9.182971 23 C 7.831966 10.037427 5.070804 2.586411 9.013042 24 C 6.911443 9.155900 4.228653 3.501477 8.109235 25 C 6.047793 8.245558 2.849218 4.820526 7.316855 26 C 3.619881 4.165597 4.409668 11.309554 4.257516 27 C 3.999257 4.543950 5.166937 11.523223 4.469123 28 C 4.961188 4.962690 6.509650 12.847454 5.123148 29 C 5.548341 5.067818 7.178353 13.907576 5.570861 30 C 5.278068 4.721741 6.658266 13.739236 5.396609 31 C 4.364695 4.257664 5.336246 12.502426 4.760193 32 H 2.094567 2.144720 6.883936 10.893498 1.077452 33 H 3.224339 2.147062 6.088821 12.467295 3.140596 34 H 3.498946 5.419152 1.960027 8.142832 4.746510 35 H 5.063010 5.866248 3.314877 10.914288 6.005461 36 H 7.352269 8.954755 3.340585 7.705774 8.582992 37 H 7.627464 9.513608 4.076035 5.620164 8.860589 38 H 8.843730 10.901051 5.825754 3.483346 10.020810 39 H 7.088535 9.347177 4.861737 3.484019 8.221054 40 H 5.504710 7.690417 2.492028 5.631839 6.768183 41 H 3.953651 4.920273 4.918789 10.748057 4.542464 42 H 6.459650 5.753602 8.246817 14.915368 6.336530 43 H 6.033335 5.190061 7.413511 14.629197 6.054889 44 H 3.283944 3.899532 3.763582 10.633380 4.107162 45 H 2.619135 4.195460 2.696011 8.930626 3.815005 46 H 5.622626 7.075241 2.924476 9.531825 6.711358 47 H 6.651681 7.841261 3.442779 10.486526 7.718007 48 H 5.879202 6.795470 4.132701 11.228028 6.760575 11 12 13 14 15 11 C 0.000000 12 C 2.505540 0.000000 13 C 3.439596 1.547856 0.000000 14 C 4.695973 2.528852 1.560180 0.000000 15 C 5.866949 3.896913 2.550006 1.529061 0.000000 16 C 5.365632 2.892153 2.503753 1.499665 2.477763 17 C 7.054059 4.644591 4.772100 3.903878 4.682837 18 C 6.703109 4.263605 4.238182 3.656463 4.325900 19 C 10.730374 8.835709 8.880675 8.881263 9.192054 20 C 7.544590 5.242740 5.249548 4.912646 5.438088 21 C 8.531958 6.310440 6.508844 6.131027 6.724925 22 C 9.485993 7.381453 7.567726 7.321284 7.829263 23 C 9.564100 7.548502 7.584633 7.508208 7.869268 24 C 8.698107 6.686338 6.540807 6.558122 6.809148 25 C 7.652293 5.486182 5.286628 5.199966 5.508956 26 C 3.290152 2.527714 1.516854 2.516207 3.004186 27 C 4.023946 3.636033 2.525890 3.554979 3.567758 28 C 4.604361 4.771144 3.793537 4.696136 4.571862 29 C 4.615472 5.106231 4.334313 5.072632 5.081006 30 C 3.981916 4.383968 3.832057 4.406896 4.702341 31 C 3.265946 3.081836 2.546886 3.134171 3.707921 32 H 3.123257 4.454301 5.118671 6.635670 7.563295 33 H 1.077240 2.824275 3.703125 4.709181 5.898632 34 H 4.706130 2.637018 1.919493 2.478727 3.008468 35 H 4.633979 2.753427 2.157446 1.089591 2.153818 36 H 7.918544 5.584733 5.821826 4.936873 5.688529 37 H 8.708626 6.490382 6.815730 6.306902 7.008837 38 H 10.312532 8.254403 8.534780 8.253611 8.805038 39 H 9.001184 7.130272 6.869220 7.025176 7.145012 40 H 7.109457 4.979126 4.551624 4.566302 4.737876 41 H 4.533008 3.895102 2.722528 3.780206 3.653923 42 H 5.438865 6.153237 5.413667 6.115901 6.037229 43 H 4.436862 5.042110 4.676271 5.095525 5.453591 44 H 2.638852 1.086271 2.183356 2.663789 4.134502 45 H 3.272246 1.087342 2.157233 2.846638 4.213343 46 H 6.184218 4.175241 2.772235 2.157928 1.088374 47 H 6.752433 4.686066 3.498465 2.163385 1.088342 48 H 5.818568 4.236260 2.805517 2.165485 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222901 1.367390 0.000000 19 C 7.715875 6.598113 5.684247 0.000000 20 C 3.586479 2.530787 1.466015 4.218305 0.000000 21 C 4.714148 3.014922 2.496354 3.708396 1.398923 22 C 5.964687 4.392282 3.763891 2.446750 2.417197 23 C 6.305740 5.195421 4.257278 1.426975 2.791331 24 C 5.521217 4.938419 3.753466 2.446477 2.417717 25 C 4.140590 3.761384 2.479112 3.709047 1.398311 26 C 3.835229 6.191984 5.722561 10.257515 6.734463 27 C 4.827986 7.187665 6.529826 10.533310 7.362454 28 C 6.071478 8.466731 7.874472 11.876109 8.738662 29 C 6.522989 8.911747 8.507678 12.897941 9.517521 30 C 5.829330 8.135384 7.910554 12.681650 9.046948 31 C 4.500279 6.782320 6.560268 11.425913 7.714606 32 H 7.059761 8.502589 7.734012 10.106355 8.040287 33 H 5.473885 7.181976 7.017276 11.439967 8.010493 34 H 2.469320 4.213035 3.202388 7.087670 3.801843 35 H 2.117668 4.260023 4.326828 9.773996 5.691226 36 H 3.478344 1.076111 2.207481 6.598759 2.934351 37 H 4.825430 2.718317 2.721997 4.570513 2.155851 38 H 6.851445 5.050075 4.634565 2.667644 3.396640 39 H 6.157548 5.876127 4.619404 2.667718 3.397246 40 H 3.756435 4.032826 2.677118 4.580159 2.144449 41 H 4.847699 7.102172 6.268050 9.800241 6.919707 42 H 7.580172 9.971509 9.579677 13.920211 10.585958 43 H 6.474848 8.685131 8.601788 13.554579 9.808997 44 H 3.044526 4.662531 4.599583 9.535097 5.743976 45 H 2.632071 3.930134 3.455512 7.854156 4.314760 46 H 2.745161 4.782167 4.140256 8.473000 5.014199 47 H 2.699019 4.526372 4.395721 9.382365 5.560854 48 H 3.427901 5.713554 5.374872 10.150434 6.474945 21 22 23 24 25 21 C 0.000000 22 C 1.381078 0.000000 23 C 2.404299 1.398755 0.000000 24 C 2.782864 2.421736 1.397518 0.000000 25 C 2.409217 2.782586 2.404133 1.382308 0.000000 26 C 8.015449 9.053652 8.999001 7.884238 6.673708 27 C 8.706268 9.618458 9.368506 8.137927 7.045738 28 C 10.083266 10.999930 10.732004 9.483072 8.411810 29 C 10.820300 11.833705 11.693524 10.504129 9.355579 30 C 10.279775 11.387046 11.407208 10.315775 9.085060 31 C 8.923842 10.050518 10.126134 9.084360 7.825470 32 H 8.968472 9.532188 9.245690 8.346748 7.705796 33 H 8.978184 10.028469 10.214393 9.379889 8.252142 34 H 5.148610 6.027079 5.843516 4.702628 3.516893 35 H 6.802578 8.064275 8.377794 7.511414 6.139599 36 H 2.909713 4.235069 5.267352 5.289234 4.294497 37 H 1.080581 2.125944 3.378638 3.863318 3.393496 38 H 2.140030 1.080147 2.152139 3.399853 3.862716 39 H 3.863132 3.400162 2.151109 1.080278 2.141419 40 H 3.386489 3.862199 3.383915 2.136407 1.079647 41 H 8.285835 9.086381 8.704326 7.417332 6.422554 42 H 11.894844 12.899580 12.733623 11.524817 10.395998 43 H 10.990832 12.148310 12.253211 11.211721 9.951172 44 H 6.708293 7.877902 8.206446 7.445049 6.197231 45 H 5.311132 6.356456 6.568098 5.796315 4.630577 46 H 6.362391 7.338193 7.212512 6.061804 4.842097 47 H 6.748962 7.894535 8.044860 7.085527 5.784937 48 H 7.780521 8.868182 8.852662 7.736749 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391080 0.000000 28 C 2.398448 1.382429 0.000000 29 C 2.817486 2.425245 1.382125 0.000000 30 C 2.437846 2.783549 2.376660 1.388000 0.000000 31 C 1.390021 2.373280 2.710990 2.385987 1.380417 32 H 5.137286 5.136263 5.710778 6.256979 6.252608 33 H 3.395477 4.309879 4.739765 4.450813 3.559534 34 H 3.181701 3.591609 4.973254 5.855011 5.614870 35 H 2.709828 3.938294 4.876793 4.950068 4.039194 36 H 7.234974 8.256353 9.528696 9.938649 9.113860 37 H 8.326494 9.154185 10.513578 11.136038 10.473332 38 H 10.034395 10.646031 12.028418 12.830148 12.335357 39 H 8.099959 8.171370 9.468163 10.583332 10.535032 40 H 5.844645 6.096385 7.444580 8.443621 8.269303 41 H 2.141731 1.078128 2.141713 3.396442 3.861581 42 H 3.896877 3.396579 2.140702 1.079626 2.158254 43 H 3.401017 3.862810 3.370942 2.159085 1.079825 44 H 2.899251 4.198109 5.176695 5.237500 4.263854 45 H 3.443726 4.433346 5.668826 6.124744 5.451728 46 H 3.359978 3.611467 4.716321 5.485065 5.324246 47 H 3.995878 4.610861 5.522410 5.912913 5.448117 48 H 2.664144 3.038782 3.795139 4.214804 3.949780 31 32 33 34 35 31 C 0.000000 32 H 5.715616 0.000000 33 H 2.933114 4.152840 0.000000 34 H 4.416141 5.390192 5.247527 0.000000 35 H 2.804541 7.004115 4.398958 3.488079 0.000000 36 H 7.763973 9.350130 8.015804 5.249446 5.199885 37 H 9.099289 9.417912 9.051050 5.696298 6.829061 38 H 10.984269 10.354024 10.832961 7.057168 8.936696 39 H 9.376410 8.350324 9.752201 4.963167 8.037894 40 H 7.066477 7.169643 7.724074 2.689761 5.584930 41 H 3.358343 5.064127 5.009347 3.154494 4.413998 42 H 3.376744 6.940343 5.224611 6.904374 5.947382 43 H 2.129401 6.931146 3.786064 6.532397 4.530792 44 H 2.972314 5.153509 2.540699 3.533907 2.451031 45 H 4.130964 4.682899 3.704729 2.395984 3.255652 46 H 4.353258 7.438580 6.392822 2.552118 3.054039 47 H 4.500949 8.579405 6.691728 3.836224 2.508428 48 H 3.199521 7.594532 5.775686 3.652004 2.478159 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685989 2.449228 0.000000 39 H 6.304240 4.943565 4.291634 0.000000 40 H 4.769041 4.285877 4.942339 2.465909 0.000000 41 H 8.175427 8.844494 10.137645 7.346822 5.421191 42 H 10.993859 12.214032 13.900801 11.565295 9.465123 43 H 9.610868 11.099855 13.062958 11.484713 9.181651 44 H 5.522475 6.720209 8.685492 7.982389 5.776473 45 H 4.826673 5.504238 7.207215 6.317796 4.271549 46 H 5.799801 6.801694 8.358145 6.287525 3.971189 47 H 5.429567 6.936130 8.818026 7.500322 5.133800 48 H 6.718154 8.072182 9.856794 7.990572 5.625289 41 42 43 44 45 41 H 0.000000 42 H 4.276811 0.000000 43 H 4.940923 2.517326 0.000000 44 H 4.658142 6.246964 4.715956 0.000000 45 H 4.478463 7.181629 6.118491 1.767024 0.000000 46 H 3.371062 6.436699 6.187847 4.651744 4.332290 47 H 4.719826 6.816323 6.074744 4.766497 4.906575 48 H 3.315588 5.103860 4.705162 4.427671 4.777175 46 47 48 46 H 0.000000 47 H 1.769659 0.000000 48 H 1.768963 1.766931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388939 0.0704164 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6810796084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6412265985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000052 -0.000009 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000227 0.000006763 0.000002196 2 9 0.000002975 0.000003430 0.000001991 3 9 -0.000001984 -0.000002928 -0.000001838 4 8 -0.000002476 -0.000001809 -0.000000884 5 7 0.000006601 -0.000000357 -0.000003377 6 7 0.000004066 -0.000002443 0.000001139 7 7 0.000009023 -0.000002544 -0.000002001 8 7 -0.000001970 0.000001627 0.000000620 9 7 -0.000003713 -0.000007327 -0.000002971 10 6 0.000006733 -0.000007266 -0.000001873 11 6 0.000005282 0.000000983 0.000004949 12 6 0.000002620 -0.000001404 -0.000000213 13 6 0.000002069 0.000001835 -0.000000195 14 6 -0.000003784 0.000000891 0.000000513 15 6 -0.000002808 0.000004075 0.000001353 16 6 0.000000704 0.000003448 -0.000000127 17 6 -0.000000460 0.000003778 0.000000946 18 6 -0.000000564 0.000001926 0.000000993 19 6 -0.000002769 -0.000006837 -0.000003157 20 6 -0.000001299 -0.000000390 0.000000034 21 6 -0.000001064 0.000000230 -0.000001061 22 6 0.000000118 -0.000002553 -0.000000704 23 6 -0.000003853 -0.000003315 -0.000001800 24 6 -0.000002835 -0.000004817 -0.000001210 25 6 -0.000004002 -0.000001864 -0.000000967 26 6 -0.000000562 0.000001009 0.000001145 27 6 -0.000001327 -0.000000416 -0.000001463 28 6 -0.000002060 -0.000000995 0.000001958 29 6 -0.000000841 0.000001226 -0.000000092 30 6 0.000002091 0.000002598 0.000000064 31 6 0.000001850 0.000003004 0.000003425 32 1 0.000006673 -0.000006602 -0.000002094 33 1 0.000006741 0.000000047 0.000000760 34 1 -0.000000735 -0.000001202 -0.000000535 35 1 -0.000000524 0.000005305 0.000001921 36 1 0.000000237 0.000004837 0.000001718 37 1 0.000000184 0.000001896 0.000000608 38 1 -0.000000615 -0.000001713 -0.000000921 39 1 -0.000004841 -0.000005901 -0.000002662 40 1 -0.000003881 -0.000002396 -0.000001445 41 1 -0.000002072 -0.000002723 -0.000001559 42 1 -0.000000441 0.000001028 0.000000459 43 1 0.000002442 0.000004207 0.000001992 44 1 0.000004084 0.000002708 0.000001050 45 1 0.000002925 0.000000570 0.000000791 46 1 -0.000005853 0.000001617 -0.000000049 47 1 -0.000005753 0.000004885 0.000001243 48 1 -0.000004561 0.000003881 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009023 RMS 0.000003026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002218 RMS 0.000000522 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.74D-10 DEPred=-6.91D-10 R= 8.31D-01 Trust test= 8.31D-01 RLast= 3.42D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00268 0.00353 0.00483 0.00769 Eigenvalues --- 0.00932 0.01128 0.01330 0.01678 0.01762 Eigenvalues --- 0.01846 0.01879 0.01931 0.02120 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02229 0.02238 Eigenvalues --- 0.02249 0.02256 0.02262 0.02271 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02496 Eigenvalues --- 0.02505 0.02608 0.02664 0.03758 0.04515 Eigenvalues --- 0.04673 0.04966 0.05389 0.05455 0.05490 Eigenvalues --- 0.05631 0.05695 0.05975 0.06493 0.06863 Eigenvalues --- 0.07544 0.08343 0.08552 0.09681 0.12720 Eigenvalues --- 0.15572 0.15808 0.15857 0.15954 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16019 Eigenvalues --- 0.16042 0.16076 0.16170 0.16243 0.16917 Eigenvalues --- 0.19095 0.19543 0.21300 0.22035 0.22385 Eigenvalues --- 0.22727 0.22983 0.23413 0.23600 0.23907 Eigenvalues --- 0.24101 0.24616 0.24882 0.24990 0.25024 Eigenvalues --- 0.25071 0.25365 0.25820 0.25935 0.26425 Eigenvalues --- 0.29572 0.29957 0.30333 0.31020 0.32479 Eigenvalues --- 0.33465 0.34290 0.34696 0.34970 0.35023 Eigenvalues --- 0.35088 0.35162 0.35335 0.35833 0.35950 Eigenvalues --- 0.35979 0.35994 0.36032 0.36049 0.36203 Eigenvalues --- 0.36385 0.36425 0.36500 0.37014 0.38571 Eigenvalues --- 0.39480 0.40278 0.41283 0.42191 0.42922 Eigenvalues --- 0.43273 0.43847 0.46102 0.46219 0.46873 Eigenvalues --- 0.47264 0.47490 0.47713 0.47864 0.48366 Eigenvalues --- 0.48848 0.49857 0.50126 0.52488 0.52903 Eigenvalues --- 0.53397 0.53869 0.54554 0.56297 0.60236 Eigenvalues --- 0.64190 0.67430 1.28570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.94580498D-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= 1.94129212D-03 Quartic linear search produced a step of -0.15738. Iteration 1 RMS(Cart)= 0.00003452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56191 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54010 0.00000 0.00000 -0.00000 -0.00000 2.54010 R5 2.65535 -0.00000 0.00000 -0.00001 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 -0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 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1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 -0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 0.00000 -0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15046 -0.00000 -0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13900 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 -0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 -0.00000 0.00000 0.00000 1.97128 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87790 A17 1.88571 -0.00000 -0.00000 0.00001 0.00000 1.88572 A18 1.93289 -0.00000 0.00000 -0.00001 -0.00000 1.93288 A19 1.89600 -0.00000 -0.00000 0.00001 0.00000 1.89601 A20 1.89838 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00537 D101 3.13376 -0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00895 0.00000 -0.00000 0.00001 0.00000 -0.00895 D103 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D104 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D105 0.02859 -0.00000 0.00000 -0.00001 -0.00001 0.02858 D106 -3.13392 0.00000 0.00000 0.00000 0.00000 -3.13392 D107 -3.11955 -0.00000 0.00000 -0.00001 -0.00001 -3.11956 D108 0.00112 0.00000 0.00000 0.00000 0.00001 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00431 0.00000 0.00000 0.00000 0.00001 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D119 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12273 0.00000 0.00000 0.00001 0.00001 3.12274 D122 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00001 0.00001 -0.01615 D124 -3.13701 -0.00000 -0.00000 -0.00000 -0.00001 -3.13702 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.774960D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103450 6.707383 2 9 0 -1.697025 11.031337 3.033278 3 9 0 2.321675 9.168242 -0.073663 4 8 0 1.177107 8.315143 4.493267 5 7 0 1.079490 11.286979 4.980493 6 7 0 2.365728 11.070417 5.323536 7 7 0 2.157586 13.025821 4.211430 8 7 0 -0.480713 7.326372 6.511801 9 7 0 3.577562 4.015262 12.028104 10 6 0 2.968080 12.140480 4.842124 11 6 0 0.976298 12.449038 4.316192 12 6 0 0.046902 10.313969 5.241092 13 6 0 0.063422 9.133644 4.239882 14 6 0 -1.258358 8.319610 4.396142 15 6 0 -1.263075 7.089985 3.487281 16 6 0 -1.428194 7.895669 5.824574 17 6 0 -2.170574 7.374898 8.072500 18 6 0 -0.877302 7.027793 7.795514 19 6 0 2.820995 4.525261 11.312703 20 6 0 0.069030 6.385153 8.712396 21 6 0 -0.209769 6.269719 10.078387 22 6 0 0.686063 5.658874 10.933800 23 6 0 1.889916 5.153153 10.432304 24 6 0 2.181795 5.265538 9.070234 25 6 0 1.276018 5.876129 8.223166 26 6 0 0.193131 9.629459 2.812232 27 6 0 1.221564 9.170862 1.995458 28 6 0 1.318243 9.627058 0.694056 29 6 0 0.425092 10.532854 0.153606 30 6 0 -0.603165 11.000315 0.960273 31 6 0 -0.697139 10.542534 2.259180 32 1 0 4.028926 12.289736 4.957144 33 1 0 0.036098 12.825247 3.948854 34 1 0 0.990435 7.853085 5.328585 35 1 0 -2.085193 8.975621 4.125585 36 1 0 -2.727364 7.232361 8.982270 37 1 0 -1.128319 6.670702 10.482286 38 1 0 0.463872 5.576344 11.987620 39 1 0 3.111367 4.873646 8.683818 40 1 0 1.495462 5.957882 7.169223 41 1 0 1.937459 8.463534 2.382166 42 1 0 0.535732 10.864152 -0.867958 43 1 0 -1.327394 11.713751 0.596237 44 1 0 -0.907557 10.831676 5.209894 45 1 0 0.199347 9.921360 6.243555 46 1 0 -0.412897 6.452219 3.721819 47 1 0 -2.178801 6.518860 3.627820 48 1 0 -1.198229 7.387819 2.442311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850277 0.000000 3 F 8.626141 5.410559 0.000000 4 O 4.646700 4.215437 4.784837 0.000000 5 N 5.382817 3.400887 5.619303 3.013093 0.000000 6 N 6.202749 4.663986 5.722759 3.113471 1.348698 7 N 7.487714 4.497114 5.768004 4.819882 2.185708 8 N 2.551088 5.225543 7.390142 2.792939 4.523886 9 N 9.328287 12.567954 13.212994 9.001384 10.430103 10 C 7.364962 5.124971 5.780744 4.238218 2.077109 11 C 6.296700 3.286701 5.643092 4.142556 1.342507 12 C 3.966921 2.903505 5.893548 2.414936 1.442532 13 C 3.993451 2.855924 4.869042 1.405148 2.493542 14 C 2.844710 3.066478 5.789298 2.437404 3.822600 15 C 3.752931 3.991075 5.463507 2.909898 5.033095 16 C 1.731083 4.206664 7.104236 2.955660 4.301388 17 C 1.711817 6.244002 9.473983 4.990183 5.952126 18 C 2.538354 6.275285 8.760075 4.096669 5.467544 19 C 8.171469 11.458202 12.306743 7.973096 9.426056 20 C 3.975388 7.547076 9.487615 4.770088 6.243079 21 C 4.688073 8.632410 10.856969 6.107434 7.267985 22 C 6.059510 9.846863 11.668553 6.984078 8.201964 23 C 6.748949 10.107659 11.255341 6.765976 8.246384 24 C 6.284007 9.205136 9.942913 5.590895 7.361984 25 C 4.971932 7.896207 8.987145 4.457658 6.311169 26 C 5.204323 2.363644 3.615496 2.349790 2.869558 27 C 6.352247 3.613391 2.343398 2.640698 3.661771 28 C 7.503181 4.066423 1.344165 4.021822 4.602812 29 C 7.741324 3.611699 2.347519 4.931169 4.929075 30 C 6.834391 2.344107 3.602805 4.781377 4.367570 31 C 5.531734 1.355702 4.055129 3.669498 3.334090 32 H 8.284658 6.170198 6.161774 4.913802 3.115324 33 H 6.208163 2.657086 5.897303 4.683943 2.125844 34 H 4.137650 4.753121 5.717178 0.972676 3.452641 35 H 2.845111 2.360037 6.090261 3.348735 4.011043 36 H 2.442262 7.133325 10.547528 6.047186 6.851736 37 H 4.410332 8.650219 11.382804 6.624765 7.513598 38 H 6.752842 10.705451 12.721152 8.010933 9.060363 39 H 7.106810 9.641908 9.785737 5.757254 7.679452 40 H 4.915329 7.282716 7.965452 3.580330 5.776058 41 H 6.501089 4.497446 2.583666 2.248756 3.931826 42 H 8.765271 4.498087 2.587780 5.970891 5.888874 43 H 7.270621 2.557633 4.499343 5.745425 5.019654 44 H 3.696786 2.323958 6.411780 3.345492 2.051409 45 H 3.625263 3.890264 6.706616 2.568940 2.057885 46 H 4.223648 4.805350 5.409284 2.567826 5.214056 47 H 3.538170 4.576902 6.401131 3.903555 5.931369 48 H 4.648456 3.724683 4.678649 3.272395 5.180137 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.850987 6.688501 0.000000 9 N 9.807904 12.012781 7.606750 0.000000 10 C 1.318946 1.355915 6.152855 10.864112 0.000000 11 C 2.201330 1.318747 5.760667 11.720441 2.083028 12 C 2.440485 3.587385 3.289197 9.909733 3.468227 13 C 3.197813 4.419884 2.953630 9.960091 4.223836 14 C 4.643381 5.818179 2.463182 10.008015 5.714955 15 C 5.690683 6.889083 3.133000 10.287436 6.726497 16 C 4.972314 6.463630 1.301576 8.865603 6.189576 17 C 6.464650 8.097763 2.300819 7.744354 7.716985 18 C 5.742014 7.617909 1.376355 6.843681 7.046207 19 C 8.883493 11.096292 6.464994 1.159436 9.994076 20 C 6.221808 8.289707 2.455755 5.377741 7.517133 21 C 7.231079 9.255834 3.729674 4.819527 8.484280 22 C 7.973778 10.081049 4.867853 3.501389 9.182991 23 C 7.831981 10.037421 5.070809 2.586411 9.013062 24 C 6.911454 9.155903 4.228660 3.501478 8.109253 25 C 6.047806 8.245562 2.849224 4.820527 7.316871 26 C 3.619832 4.165587 4.409658 11.309548 4.257468 27 C 3.999190 4.543938 5.166937 11.523234 4.469055 28 C 4.961107 4.962661 6.509651 12.847467 5.123057 29 C 5.548262 5.067777 7.178345 13.907579 5.570768 30 C 5.278001 4.721699 6.658251 13.739225 5.396529 31 C 4.364641 4.257634 5.336227 12.502409 4.760132 32 H 2.094567 2.144720 6.883951 10.893536 1.077452 33 H 3.224338 2.147065 6.088794 12.467240 3.140598 34 H 3.498954 5.419177 1.960026 8.142829 4.746522 35 H 5.062999 5.866231 3.314876 10.914291 6.005441 36 H 7.352319 8.954766 3.340584 7.705772 8.583036 37 H 7.627487 9.513587 4.076033 5.620163 8.860608 38 H 8.843750 10.901032 5.825757 3.483343 10.020831 39 H 7.088543 9.347187 4.861744 3.484021 8.221071 40 H 5.504719 7.690430 2.492034 5.631841 6.768198 41 H 3.953594 4.920277 4.918798 10.748078 4.542411 42 H 6.459568 5.753556 8.246810 14.915375 6.336431 43 H 6.033273 5.190013 7.413492 14.629180 6.054813 44 H 3.283947 3.899526 3.763551 10.633333 4.107162 45 H 2.619155 4.195463 2.695997 8.930584 3.815020 46 H 5.622633 7.075263 2.924507 9.531888 6.711363 47 H 6.651681 7.841262 3.442807 10.486586 7.718000 48 H 5.879181 6.795465 4.132717 11.228078 6.760549 11 12 13 14 15 11 C 0.000000 12 C 2.505541 0.000000 13 C 3.439622 1.547858 0.000000 14 C 4.695982 2.528855 1.560183 0.000000 15 C 5.866969 3.896917 2.550009 1.529061 0.000000 16 C 5.365628 2.892151 2.503748 1.499663 2.477767 17 C 7.054045 4.644589 4.772095 3.903873 4.682837 18 C 6.703090 4.263587 4.238171 3.656463 4.325917 19 C 10.730345 8.835677 8.880664 8.881273 9.192097 20 C 7.544564 5.242713 5.249535 4.912650 5.438117 21 C 8.531918 6.310409 6.508828 6.131028 6.724951 22 C 9.485953 7.381420 7.567711 7.321288 7.829295 23 C 9.564071 7.548471 7.584621 7.508217 7.869308 24 C 8.698092 6.686311 6.540799 6.558135 6.809192 25 C 7.652281 5.486157 5.286619 5.199978 5.508997 26 C 3.290178 2.527706 1.516852 2.516206 3.004189 27 C 4.023978 3.636023 2.525889 3.554986 3.567775 28 C 4.604385 4.771131 3.793536 4.696140 4.571876 29 C 4.615486 5.106217 4.334310 5.072628 5.081008 30 C 3.981920 4.383956 3.832053 4.406887 4.702333 31 C 3.265953 3.081824 2.546881 3.134161 3.707912 32 H 3.123257 4.454301 5.118652 6.635660 7.563279 33 H 1.077240 2.824272 3.703157 4.709187 5.898654 34 H 4.706158 2.637018 1.919494 2.478743 3.008493 35 H 4.633971 2.753427 2.157449 1.089591 2.153818 36 H 7.918530 5.584736 5.821822 4.936867 5.688525 37 H 8.708576 6.490350 6.815712 6.306897 7.008855 38 H 10.312483 8.254369 8.534764 8.253613 8.805068 39 H 9.001179 7.130247 6.869215 7.025192 7.145061 40 H 7.109460 4.979107 4.551619 4.566318 4.737919 41 H 4.533048 3.895096 2.722530 3.780219 3.653948 42 H 5.438876 6.153222 5.413664 6.115897 6.037230 43 H 4.436858 5.042099 4.676267 5.095512 5.453575 44 H 2.638839 1.086271 2.183355 2.663781 4.134494 45 H 3.272237 1.087342 2.157238 2.846653 4.213360 46 H 6.184252 4.175251 2.772239 2.157931 1.088373 47 H 6.752445 4.686070 3.498468 2.163386 1.088342 48 H 5.818585 4.236258 2.805518 2.165481 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423943 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684248 0.000000 20 C 3.586482 2.530787 1.466016 4.218306 0.000000 21 C 4.714149 3.014923 2.496355 3.708395 1.398923 22 C 5.964690 4.392283 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426975 2.791332 24 C 5.521224 4.938419 3.753469 2.446477 2.417718 25 C 4.140597 3.761383 2.479113 3.709047 1.398311 26 C 3.835222 6.191976 5.722551 10.257509 6.734453 27 C 4.827988 7.187665 6.529826 10.533320 7.362457 28 C 6.071478 8.466730 7.874472 11.876121 8.738665 29 C 6.522982 8.911736 8.507669 12.897944 9.517515 30 C 5.829316 8.135367 7.910537 12.681640 9.046932 31 C 4.500264 6.782302 6.560248 11.425896 7.714586 32 H 7.059775 8.502639 7.734046 10.106398 8.040324 33 H 5.473867 7.181933 7.017233 11.439916 8.010445 34 H 2.469329 4.213041 3.202388 7.087667 3.801841 35 H 2.117666 4.260017 4.326825 9.773998 5.691225 36 H 3.478342 1.076110 2.207480 6.598757 2.934350 37 H 4.825427 2.718318 2.721997 4.570513 2.155850 38 H 6.851446 5.050076 4.634567 2.667642 3.396640 39 H 6.157557 5.876127 4.619406 2.667718 3.397247 40 H 3.756443 4.032823 2.677118 4.580160 2.144448 41 H 4.847707 7.102180 6.268059 9.800261 6.919719 42 H 7.580164 9.971498 9.579669 13.920217 10.585954 43 H 6.474830 8.685109 8.601766 13.554562 9.808976 44 H 3.044509 4.662515 4.599552 9.535053 5.743937 45 H 2.632083 3.930145 3.455500 7.854118 4.314733 46 H 2.745169 4.782174 4.140283 8.473059 5.014241 47 H 2.699026 4.526373 4.395746 9.382420 5.560893 48 H 3.427901 5.713550 5.374886 10.150480 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381078 0.000000 23 C 2.404299 1.398755 0.000000 24 C 2.782864 2.421736 1.397518 0.000000 25 C 2.409216 2.782586 2.404133 1.382309 0.000000 26 C 8.015434 9.053640 8.998993 7.884236 6.673705 27 C 8.706267 9.618461 9.368514 8.137939 7.045749 28 C 10.083264 10.999932 10.732013 9.483087 8.411822 29 C 10.820289 11.833696 11.693524 10.504136 9.355584 30 C 10.279752 11.387025 11.407196 10.315771 9.085055 31 C 8.923815 10.050494 10.126117 9.084350 7.825459 32 H 8.968516 9.532234 9.245732 8.346782 7.705826 33 H 8.978116 10.028401 10.214342 9.379859 8.252114 34 H 5.148608 6.027076 5.843513 4.702624 3.516890 35 H 6.802571 8.064271 8.377796 7.511422 6.139606 36 H 2.909714 4.235070 5.267351 5.289232 4.294493 37 H 1.080581 2.125945 3.378638 3.863318 3.393494 38 H 2.140031 1.080146 2.152139 3.399853 3.862715 39 H 3.863131 3.400162 2.151108 1.080278 2.141419 40 H 3.386487 3.862199 3.383915 2.136408 1.079646 41 H 8.285846 9.086394 8.704344 7.417354 6.422574 42 H 11.894833 12.899574 12.733626 11.524828 10.396005 43 H 10.990803 12.148282 12.253193 11.211712 9.951163 44 H 6.708248 7.877856 8.206403 7.445013 6.197198 45 H 5.311101 6.356421 6.568062 5.796283 4.630548 46 H 6.362431 7.338241 7.212567 6.061863 4.842152 47 H 6.748998 7.894578 8.044912 7.085583 5.784988 48 H 7.780544 8.868213 8.852703 7.736795 6.467255 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398448 1.382429 0.000000 29 C 2.817485 2.425244 1.382126 0.000000 30 C 2.437845 2.783549 2.376661 1.388000 0.000000 31 C 1.390019 2.373279 2.710991 2.385987 1.380418 32 H 5.137222 5.136170 5.710654 6.256855 6.252507 33 H 3.395531 4.309943 4.739832 4.450875 3.559585 34 H 3.181702 3.591614 4.973258 5.855013 5.614870 35 H 2.709827 3.938300 4.876796 4.950063 4.039182 36 H 7.234966 8.256353 9.528694 9.938639 9.113843 37 H 8.326475 9.154179 10.513570 11.136019 10.473302 38 H 10.034380 10.646030 12.028418 12.830136 12.335332 39 H 8.099961 8.171388 9.468185 10.583346 10.535035 40 H 5.844648 6.096401 7.444598 8.443633 8.269306 41 H 2.141732 1.078128 2.141712 3.396442 3.861581 42 H 3.896876 3.396578 2.140703 1.079626 2.158253 43 H 3.401016 3.862809 3.370942 2.159085 1.079825 44 H 2.899245 4.198102 5.176686 5.237489 4.263844 45 H 3.443722 4.433339 5.668816 6.124733 5.451718 46 H 3.359981 3.611483 4.716334 5.485066 5.324239 47 H 3.995881 4.610879 5.522426 5.912915 5.448108 48 H 2.664146 3.038803 3.795158 4.214805 3.949768 31 32 33 34 35 31 C 0.000000 32 H 5.715542 0.000000 33 H 2.933157 4.152842 0.000000 34 H 4.416140 5.390201 5.247553 0.000000 35 H 2.804529 7.004092 4.398946 3.488092 0.000000 36 H 7.763955 9.350195 8.015758 5.249452 5.199878 37 H 9.099256 9.417957 9.050968 5.696295 6.829048 38 H 10.984241 10.354074 10.832883 7.057164 8.936689 39 H 9.376406 8.350354 9.752185 4.963164 8.037906 40 H 7.066474 7.169666 7.724067 2.689757 5.584942 41 H 3.358343 5.064046 5.009413 3.154503 4.414009 42 H 3.376744 6.940209 5.224672 6.904377 5.947375 43 H 2.129402 6.931049 3.786103 6.532396 4.530774 44 H 2.972304 5.153512 2.540675 3.533903 2.451019 45 H 4.130955 4.682919 3.704708 2.395986 3.255663 46 H 4.353250 7.438577 6.392857 2.552149 3.054040 47 H 4.500939 8.579393 6.691738 3.836250 2.508428 48 H 3.199509 7.594493 5.775713 3.652027 2.478152 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685991 2.449230 0.000000 39 H 6.304236 4.943565 4.291633 0.000000 40 H 4.769036 4.285875 4.942338 2.465911 0.000000 41 H 8.175435 8.844500 10.137656 7.346848 5.421214 42 H 10.993848 12.214013 13.900790 11.565314 9.465138 43 H 9.610844 11.099817 13.062926 11.484712 9.181650 44 H 5.522462 6.720161 8.685443 7.982357 5.776447 45 H 4.826688 5.504209 7.207179 6.317765 4.271526 46 H 5.799804 6.801726 8.358191 6.287588 3.971246 47 H 5.429562 6.936157 8.818068 7.500381 5.133852 48 H 6.718146 8.072195 9.856823 7.990625 5.625334 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658139 6.246953 4.715947 0.000000 45 H 4.478461 7.181617 6.118481 1.767022 0.000000 46 H 3.371088 6.436700 6.187834 4.651742 4.332312 47 H 4.719852 6.816324 6.074725 4.766488 4.906594 48 H 3.315618 5.103861 4.705142 4.427659 4.777186 46 47 48 46 H 0.000000 47 H 1.769659 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388947 0.0704166 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6827847238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6429316731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000064 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000125 0.000005878 0.000002443 2 9 0.000003103 0.000004460 0.000001793 3 9 -0.000001831 -0.000002956 -0.000002136 4 8 -0.000001511 -0.000001926 -0.000000522 5 7 0.000005054 0.000001002 -0.000000278 6 7 0.000005105 -0.000004677 -0.000001784 7 7 0.000008677 -0.000002746 -0.000000815 8 7 -0.000002346 0.000002117 0.000000468 9 7 -0.000004301 -0.000007485 -0.000003500 10 6 0.000006093 -0.000005431 -0.000000640 11 6 0.000005962 -0.000001494 0.000001496 12 6 0.000002668 -0.000001297 0.000000629 13 6 0.000000714 0.000002583 -0.000000576 14 6 -0.000002239 0.000001650 0.000000754 15 6 -0.000003380 0.000004493 0.000001618 16 6 0.000001073 0.000002762 0.000000845 17 6 -0.000000555 0.000004494 0.000001711 18 6 -0.000000893 0.000001122 0.000000639 19 6 -0.000001947 -0.000006355 -0.000002529 20 6 -0.000001609 -0.000000376 -0.000000227 21 6 -0.000000905 0.000000206 -0.000000724 22 6 -0.000000579 -0.000002323 -0.000001182 23 6 -0.000003805 -0.000003645 -0.000001724 24 6 -0.000003409 -0.000004481 -0.000001709 25 6 -0.000003730 -0.000002134 -0.000000978 26 6 0.000000328 0.000000529 0.000000578 27 6 -0.000000964 -0.000000855 -0.000000950 28 6 -0.000003105 -0.000000480 0.000001648 29 6 0.000000158 0.000001061 -0.000000269 30 6 0.000001757 0.000002607 0.000000732 31 6 0.000001114 0.000002754 0.000002152 32 1 0.000006753 -0.000006560 -0.000001912 33 1 0.000007032 0.000000618 0.000001047 34 1 -0.000001389 -0.000000975 -0.000000743 35 1 -0.000000237 0.000004811 0.000002084 36 1 0.000000279 0.000004945 0.000002075 37 1 0.000000205 0.000001874 0.000000680 38 1 -0.000000690 -0.000001677 -0.000000782 39 1 -0.000004666 -0.000005944 -0.000002778 40 1 -0.000003655 -0.000002420 -0.000001577 41 1 -0.000002334 -0.000002364 -0.000001487 42 1 -0.000000396 0.000001013 0.000000489 43 1 0.000002352 0.000004280 0.000001966 44 1 0.000004095 0.000002705 0.000001095 45 1 0.000003272 0.000000330 0.000000577 46 1 -0.000005544 0.000001670 0.000000051 47 1 -0.000005559 0.000005035 0.000001324 48 1 -0.000004340 0.000003603 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008677 RMS 0.000002939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001378 RMS 0.000000284 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.69D-10 DEPred=-2.77D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.76D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00262 0.00345 0.00404 0.00737 Eigenvalues --- 0.00861 0.01110 0.01314 0.01679 0.01782 Eigenvalues --- 0.01841 0.01878 0.01933 0.02117 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02230 0.02239 Eigenvalues --- 0.02250 0.02258 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02306 0.02314 0.02320 0.02475 Eigenvalues --- 0.02546 0.02640 0.02700 0.03848 0.04542 Eigenvalues --- 0.04774 0.05006 0.05389 0.05496 0.05606 Eigenvalues --- 0.05696 0.05977 0.06004 0.06606 0.07228 Eigenvalues --- 0.07574 0.08330 0.08698 0.09605 0.12731 Eigenvalues --- 0.15370 0.15684 0.15882 0.15976 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16041 0.16105 0.16168 0.16324 0.16916 Eigenvalues --- 0.19024 0.19659 0.20785 0.22030 0.22361 Eigenvalues --- 0.22724 0.22997 0.23336 0.23576 0.23962 Eigenvalues --- 0.24078 0.24553 0.24915 0.24991 0.25051 Eigenvalues --- 0.25165 0.25400 0.25798 0.26069 0.26739 Eigenvalues --- 0.29573 0.29992 0.30936 0.31065 0.32276 Eigenvalues --- 0.33568 0.34269 0.34706 0.34963 0.35018 Eigenvalues --- 0.35060 0.35147 0.35365 0.35834 0.35950 Eigenvalues --- 0.35966 0.35997 0.36035 0.36047 0.36193 Eigenvalues --- 0.36401 0.36469 0.36596 0.36913 0.38531 Eigenvalues --- 0.39462 0.40511 0.41497 0.42215 0.42928 Eigenvalues --- 0.43549 0.43862 0.46102 0.46229 0.46998 Eigenvalues --- 0.47105 0.47359 0.47588 0.47873 0.48264 Eigenvalues --- 0.48851 0.49308 0.50087 0.52580 0.52764 Eigenvalues --- 0.53643 0.54052 0.54766 0.56790 0.60264 Eigenvalues --- 0.64536 0.67879 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.85429104D-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= 2.10914282D-03 Quartic linear search produced a step of 0.10183. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 -0.00000 0.00000 0.00000 3.27127 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54010 0.00000 -0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65534 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05275 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88951 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 -0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61218 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 -0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 -0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 -0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 -0.00000 0.00000 0.00000 2.01145 A10 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A11 2.15045 -0.00000 -0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87790 -0.00000 -0.00000 -0.00000 -0.00000 1.87790 A17 1.88572 -0.00000 0.00000 -0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 -0.00000 -0.00000 -0.00000 1.89837 A21 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A22 1.92781 -0.00000 0.00000 -0.00001 -0.00001 1.92781 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 -0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 -0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 -0.00000 0.00000 0.00000 1.91159 A32 1.89735 -0.00000 -0.00000 -0.00000 -0.00000 1.89735 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15111 -0.00000 -0.00000 -0.00000 -0.00000 2.15110 A41 2.14614 0.00000 0.00000 0.00000 0.00001 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 -0.00000 0.00000 0.00000 2.10515 A44 2.24849 -0.00000 -0.00000 -0.00000 -0.00000 2.24849 A45 1.98930 0.00000 -0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 -0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 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2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 -0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 -0.00000 0.00000 0.00000 2.07785 A79 2.12169 0.00000 -0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15151 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 -0.00000 -0.00001 -0.00001 3.14155 A85 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D1 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D2 3.13286 0.00000 -0.00000 0.00000 0.00000 3.13286 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24528 -0.00000 -0.00000 -0.00001 -0.00001 1.24527 D6 -0.84942 0.00000 -0.00000 -0.00001 -0.00001 -0.84943 D7 -2.93279 -0.00000 -0.00000 -0.00001 -0.00001 -2.93281 D8 0.00645 0.00000 -0.00000 0.00001 0.00000 0.00646 D9 3.07602 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.937438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902671 8.103460 6.707379 2 9 0 -1.697026 11.031328 3.033286 3 9 0 2.321680 9.168275 -0.073671 4 8 0 1.177109 8.315127 4.493253 5 7 0 1.079488 11.286972 4.980489 6 7 0 2.365737 11.070398 5.323484 7 7 0 2.157561 13.025836 4.211444 8 7 0 -0.480705 7.326363 6.511798 9 7 0 3.577541 4.015259 12.028131 10 6 0 2.968073 12.140477 4.842092 11 6 0 0.976276 12.449050 4.316226 12 6 0 0.046908 10.313952 5.241090 13 6 0 0.063428 9.133633 4.239873 14 6 0 -1.258352 8.319596 4.396134 15 6 0 -1.263067 7.089972 3.487274 16 6 0 -1.428184 7.895660 5.824568 17 6 0 -2.170564 7.374911 8.072500 18 6 0 -0.877296 7.027793 7.795513 19 6 0 2.820983 4.525257 11.312719 20 6 0 0.069031 6.385153 8.712400 21 6 0 -0.209764 6.269740 10.078394 22 6 0 0.686064 5.658893 10.933811 23 6 0 1.889908 5.153150 10.432316 24 6 0 2.181783 5.265517 9.070245 25 6 0 1.276011 5.876110 8.223173 26 6 0 0.193134 9.629458 2.812228 27 6 0 1.221569 9.170872 1.995449 28 6 0 1.318246 9.627081 0.694052 29 6 0 0.425090 10.532876 0.153609 30 6 0 -0.603166 11.000328 0.960281 31 6 0 -0.697138 10.542536 2.259185 32 1 0 4.028922 12.289733 4.957086 33 1 0 0.036064 12.825263 3.948920 34 1 0 0.990441 7.853074 5.328573 35 1 0 -2.085189 8.975605 4.125578 36 1 0 -2.727355 7.232383 8.982271 37 1 0 -1.128306 6.670741 10.482291 38 1 0 0.463877 5.576379 11.987633 39 1 0 3.111349 4.873609 8.683830 40 1 0 1.495452 5.957849 7.169227 41 1 0 1.937467 8.463543 2.382148 42 1 0 0.535728 10.864183 -0.867952 43 1 0 -1.327399 11.713763 0.596250 44 1 0 -0.907553 10.831656 5.209900 45 1 0 0.199361 9.921341 6.243551 46 1 0 -0.412903 6.452193 3.721826 47 1 0 -2.178803 6.518858 3.627794 48 1 0 -1.198198 7.387807 2.442306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850253 0.000000 3 F 8.626142 5.410559 0.000000 4 O 4.646693 4.215436 4.784841 0.000000 5 N 5.382796 3.400880 5.619293 3.013103 0.000000 6 N 6.202741 4.663965 5.722700 3.113460 1.348698 7 N 7.487685 4.497105 5.768008 4.819904 2.185708 8 N 2.551088 5.225538 7.390156 2.792942 4.523885 9 N 9.328286 12.567956 13.213038 9.001407 10.430117 10 C 7.364946 5.124952 5.780703 4.238224 2.077108 11 C 6.296665 3.286702 5.643120 4.142583 1.342506 12 C 3.966900 2.903503 5.893544 2.414936 1.442533 13 C 3.993443 2.855923 4.869042 1.405147 2.493543 14 C 2.844706 3.066477 5.789305 2.437400 3.822602 15 C 3.752937 3.991079 5.463523 2.909889 5.033097 16 C 1.731083 4.206655 7.104242 2.955656 4.301382 17 C 1.711817 6.243981 9.473992 4.990183 5.952108 18 C 2.538353 6.275274 8.760090 4.096674 5.467538 19 C 8.171469 11.458201 12.306779 7.973115 9.426067 20 C 3.975387 7.547068 9.487637 4.770099 6.243078 21 C 4.688072 8.632393 10.856986 6.107440 7.267972 22 C 6.059509 9.846851 11.668576 6.984088 8.201957 23 C 6.748948 10.107656 11.255373 6.765992 8.246391 24 C 6.284006 9.205141 9.942952 5.590917 7.362003 25 C 4.971931 7.896211 8.987180 4.457678 6.311185 26 C 5.204314 2.363643 3.615496 2.349791 2.869553 27 C 6.352244 3.613391 2.343397 2.640701 3.661766 28 C 7.503176 4.066422 1.344166 4.021824 4.602802 29 C 7.741315 3.611699 2.347519 4.931172 4.929064 30 C 6.834377 2.344107 3.602805 4.781378 4.367558 31 C 5.531718 1.355701 4.055129 3.669497 3.334079 32 H 8.284648 6.170175 6.161711 4.913804 3.115323 33 H 6.208114 2.657102 5.897359 4.683973 2.125842 34 H 4.137647 4.753117 5.717184 0.972676 3.452644 35 H 2.845103 2.360036 6.090263 3.348732 4.011044 36 H 2.442262 7.133301 10.547536 6.047186 6.851715 37 H 4.410330 8.650193 11.382812 6.624765 7.513572 38 H 6.752841 10.705433 12.721171 8.010941 9.060348 39 H 7.106809 9.641920 9.785784 5.757280 7.679480 40 H 4.915327 7.282727 7.965492 3.580355 5.776084 41 H 6.501094 4.497448 2.583663 2.248763 3.931826 42 H 8.765263 4.498087 2.587781 5.970894 5.888862 43 H 7.270603 2.557632 4.499343 5.745426 5.019642 44 H 3.696754 2.323959 6.411779 3.345491 2.051408 45 H 3.625249 3.890264 6.706612 2.568940 2.057887 46 H 4.223643 4.805366 5.409329 2.567833 5.214073 47 H 3.538191 4.576891 6.401141 3.903556 5.931371 48 H 4.648466 3.724692 4.678648 3.272368 5.180127 6 7 8 9 10 6 N 0.000000 7 N 2.259140 0.000000 8 N 4.850991 6.688503 0.000000 9 N 9.807942 12.012803 7.606753 0.000000 10 C 1.318946 1.355915 6.152860 10.864151 0.000000 11 C 2.201330 1.318748 5.760664 11.720447 2.083028 12 C 2.440485 3.587387 3.289189 9.909734 3.468227 13 C 3.197795 4.419892 2.953633 9.960105 4.223830 14 C 4.643372 5.818185 2.463185 10.008024 5.714952 15 C 5.690665 6.889093 3.133005 10.287447 6.726490 16 C 4.972311 6.463625 1.301576 8.865606 6.189572 17 C 6.464653 8.097739 2.300819 7.744352 7.716978 18 C 5.742024 7.617902 1.376355 6.843682 7.046212 19 C 8.883527 11.096310 6.464997 1.159436 9.994110 20 C 6.221827 8.289707 2.455756 5.377742 7.517147 21 C 7.231091 9.255818 3.729674 4.819526 8.484283 22 C 7.973797 10.081040 4.867854 3.501386 9.183002 23 C 7.832010 10.037434 5.070811 2.586411 9.013089 24 C 6.911490 9.155932 4.228662 3.501481 8.109292 25 C 6.047836 8.245586 2.849226 4.820530 7.316904 26 C 3.619795 4.165593 4.409663 11.309567 4.257446 27 C 3.999142 4.543947 5.166949 11.523266 4.469027 28 C 4.961053 4.962664 6.509662 12.847501 5.123019 29 C 5.548211 5.067773 7.178354 13.907608 5.570728 30 C 5.277958 4.721690 6.658255 13.739243 5.396494 31 C 4.364604 4.257628 5.336228 12.502421 4.760104 32 H 2.094567 2.144719 6.883960 10.893592 1.077451 33 H 3.224337 2.147067 6.088784 12.467232 3.140599 34 H 3.498948 5.419190 1.960030 8.142848 4.746527 35 H 5.062991 5.866232 3.314878 10.914297 6.005436 36 H 7.352323 8.954736 3.340584 7.705768 8.583028 37 H 7.627489 9.513552 4.076032 5.620160 8.860597 38 H 8.843765 10.901013 5.825757 3.483337 10.020835 39 H 7.088586 9.347232 4.861747 3.484027 8.221122 40 H 5.504754 7.690469 2.492036 5.631846 6.768239 41 H 3.953551 4.920293 4.918815 10.748118 4.542391 42 H 6.459516 5.753551 8.246819 14.915406 6.336389 43 H 6.033234 5.190000 7.413493 14.629193 6.054777 44 H 3.283950 3.899522 3.763537 10.633325 4.107161 45 H 2.619167 4.195462 2.695989 8.930580 3.815025 46 H 5.622630 7.075295 2.924503 9.531893 6.711376 47 H 6.651670 7.841267 3.442831 10.486619 7.717995 48 H 5.879140 6.795464 4.132716 11.228081 6.760522 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439638 1.547857 0.000000 14 C 4.695992 2.528856 1.560185 0.000000 15 C 5.866987 3.896916 2.550009 1.529060 0.000000 16 C 5.365621 2.892141 2.503745 1.499662 2.477769 17 C 7.054012 4.644570 4.772091 3.903873 4.682845 18 C 6.703074 4.263575 4.238172 3.656465 4.325923 19 C 10.730347 8.835676 8.880675 8.881279 9.192106 20 C 7.544554 5.242705 5.249541 4.912654 5.438125 21 C 8.531890 6.310391 6.508828 6.131029 6.724960 22 C 9.485931 7.381407 7.567714 7.321291 7.829305 23 C 9.564070 7.548467 7.584631 7.508223 7.869316 24 C 8.698109 6.686316 6.540814 6.558143 6.809199 25 C 7.652295 5.486161 5.286633 5.199985 5.509003 26 C 3.290201 2.527704 1.516851 2.516210 3.004197 27 C 4.024006 3.636021 2.525889 3.554992 3.567787 28 C 4.604411 4.771127 3.793535 4.696146 4.571890 29 C 4.615508 5.106214 4.334309 5.072634 5.081022 30 C 3.981935 4.383952 3.832052 4.406890 4.702345 31 C 3.265965 3.081820 2.546879 3.134163 3.707921 32 H 3.123256 4.454302 5.118643 6.635655 7.563267 33 H 1.077241 2.824270 3.703178 4.709199 5.898679 34 H 4.706171 2.637012 1.919493 2.478741 3.008489 35 H 4.633977 2.753431 2.157450 1.089591 2.153817 36 H 7.918489 5.584714 5.821817 4.936867 5.688534 37 H 8.708529 6.490323 6.815706 6.306896 7.008864 38 H 10.312451 8.254350 8.534764 8.253615 8.805078 39 H 9.001211 7.130259 6.869234 7.025201 7.145067 40 H 7.109490 4.979119 4.551639 4.566325 4.737923 41 H 4.533080 3.895097 2.722533 3.780227 3.653959 42 H 5.438897 6.153219 5.413664 6.115902 6.037245 43 H 4.436867 5.042096 4.676265 5.095514 5.453586 44 H 2.638831 1.086271 2.183354 2.663779 4.134492 45 H 3.272230 1.087342 2.157240 2.846658 4.213360 46 H 6.184289 4.175258 2.772253 2.157932 1.088373 47 H 6.752454 4.686070 3.498470 2.163385 1.088343 48 H 5.818599 4.236250 2.805505 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222903 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586483 2.530787 1.466016 4.218307 0.000000 21 C 4.714149 3.014922 2.496355 3.708396 1.398922 22 C 5.964690 4.392282 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426975 2.791332 24 C 5.521226 4.938418 3.753469 2.446478 2.417718 25 C 4.140599 3.761381 2.479113 3.709048 1.398310 26 C 3.835221 6.191972 5.722553 10.257524 6.734460 27 C 4.827992 7.187669 6.529837 10.533347 7.362473 28 C 6.071481 8.466732 7.874481 11.876149 8.738681 29 C 6.522983 8.911734 8.507674 12.897966 9.517526 30 C 5.829314 8.135358 7.910536 12.681653 9.046936 31 C 4.500260 6.782291 6.560245 11.425905 7.714587 32 H 7.059774 8.502641 7.734059 10.106448 8.040348 33 H 5.473853 7.181884 7.017205 11.439904 8.010421 34 H 2.469326 4.213043 3.202394 7.087683 3.801852 35 H 2.117665 4.260012 4.326824 9.774002 5.691226 36 H 3.478343 1.076110 2.207480 6.598755 2.934349 37 H 4.825426 2.718318 2.721996 4.570514 2.155850 38 H 6.851447 5.050076 4.634567 2.667641 3.396640 39 H 6.157559 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144446 41 H 4.847716 7.102193 6.268077 9.800296 6.919744 42 H 7.580166 9.971496 9.579675 13.920242 10.585966 43 H 6.474827 8.685095 8.601762 13.554571 9.808976 44 H 3.044494 4.662484 4.599531 9.535043 5.743920 45 H 2.632077 3.930128 3.455488 7.854113 4.314722 46 H 2.745163 4.782170 4.140279 8.473061 5.014239 47 H 2.699043 4.526401 4.395773 9.382451 5.560923 48 H 3.427901 5.713558 5.374888 10.150480 6.474973 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053644 8.999006 7.884256 6.673722 27 C 8.706278 9.618476 9.368537 8.137970 7.045777 28 C 10.083274 10.999946 10.732038 9.483119 8.411850 29 C 10.820292 11.833705 11.693544 10.504163 9.355608 30 C 10.279748 11.387025 11.407207 10.315790 9.085071 31 C 8.923808 10.050490 10.126123 9.084364 7.825472 32 H 8.968532 9.532260 9.245774 8.346833 7.705868 33 H 8.978071 10.028362 10.214327 9.379864 8.252117 34 H 5.148615 6.027086 5.843528 4.702643 3.516908 35 H 6.802569 8.064271 8.377799 7.511427 6.139611 36 H 2.909714 4.235069 5.267349 5.289229 4.294490 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136409 1.079646 41 H 8.285866 9.086419 8.704376 7.417392 6.422609 42 H 11.894838 12.899584 12.733647 11.524857 10.396031 43 H 10.990794 12.148277 12.253200 11.211727 9.951175 44 H 6.708220 7.877832 8.206391 7.445010 6.197193 45 H 5.311082 6.356404 6.568055 5.796283 4.630548 46 H 6.362430 7.338241 7.212568 6.061863 4.842151 47 H 6.749031 7.894612 8.044943 7.085609 5.785013 48 H 7.780547 8.868216 8.852704 7.736793 6.467253 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398447 1.382428 0.000000 29 C 2.817485 2.425244 1.382126 0.000000 30 C 2.437845 2.783548 2.376660 1.387999 0.000000 31 C 1.390019 2.373279 2.710990 2.385988 1.380418 32 H 5.137192 5.136128 5.710599 6.256799 6.252460 33 H 3.395572 4.309993 4.739886 4.450928 3.559630 34 H 3.181703 3.591619 4.973263 5.855017 5.614871 35 H 2.709828 3.938302 4.876798 4.950064 4.039183 36 H 7.234961 8.256356 9.528695 9.938634 9.113831 37 H 8.326468 9.154182 10.513571 11.136014 10.473288 38 H 10.034381 10.646042 12.028428 12.830140 12.335327 39 H 8.099987 8.171425 9.468224 10.583382 10.535062 40 H 5.844672 6.096434 7.444632 8.443663 8.269329 41 H 2.141734 1.078128 2.141710 3.396441 3.861580 42 H 3.896876 3.396579 2.140704 1.079626 2.158252 43 H 3.401016 3.862809 3.370942 2.159084 1.079825 44 H 2.899245 4.198101 5.176684 5.237488 4.263844 45 H 3.443721 4.433337 5.668812 6.124730 5.451716 46 H 3.360009 3.611522 4.716376 5.485106 5.324271 47 H 3.995881 4.610885 5.522430 5.912915 5.448103 48 H 2.664141 3.038795 3.795158 4.214814 3.949780 31 32 33 34 35 31 C 0.000000 32 H 5.715506 0.000000 33 H 2.933195 4.152842 0.000000 34 H 4.416138 5.390205 5.247566 0.000000 35 H 2.804529 7.004085 4.398953 3.488091 0.000000 36 H 7.763941 9.350197 8.015698 5.249455 5.199872 37 H 9.099240 9.417959 9.050902 5.696298 6.829043 38 H 10.984233 10.354094 10.832832 7.057172 8.936688 39 H 9.376427 8.350416 9.752207 4.963185 8.037913 40 H 7.066493 7.169714 7.724090 2.689780 5.584948 41 H 3.358344 5.064012 5.009462 3.154513 4.414013 42 H 3.376744 6.940149 5.224726 6.904381 5.947376 43 H 2.129402 6.931003 3.786140 6.532395 4.530774 44 H 2.972303 5.153512 2.540660 3.533896 2.451021 45 H 4.130952 4.682928 3.704694 2.395980 3.255671 46 H 4.353277 7.438586 6.392900 2.552152 3.054041 47 H 4.500934 8.579386 6.691748 3.836260 2.508417 48 H 3.199517 7.594457 5.775744 3.652007 2.478156 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304232 4.943564 4.291632 0.000000 40 H 4.769032 4.285873 4.942337 2.465912 0.000000 41 H 8.175447 8.844513 10.137678 7.346892 5.421255 42 H 10.993843 12.214008 13.900795 11.565351 9.465170 43 H 9.610827 11.099798 13.062915 11.484735 9.181670 44 H 5.522429 6.720123 8.685414 7.982361 5.776451 45 H 4.826670 5.504181 7.207159 6.317771 4.271533 46 H 5.799799 6.801724 8.358191 6.287589 3.971243 47 H 5.429591 6.936191 8.818103 7.500404 5.133872 48 H 6.718156 8.072201 9.856827 7.990621 5.625328 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940922 2.517324 0.000000 44 H 4.658141 6.246952 4.715946 0.000000 45 H 4.478461 7.181614 6.118478 1.767022 0.000000 46 H 3.371128 6.436740 6.187863 4.651746 4.332315 47 H 4.719863 6.816323 6.074717 4.766483 4.906601 48 H 3.315602 5.103871 4.705158 4.427657 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388960 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6829942654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6431412109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000015 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2752 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 -0.000000249 0.000005807 0.000002351 2 9 0.000003211 0.000004525 0.000001873 3 9 -0.000002269 -0.000002842 -0.000001878 4 8 -0.000000678 -0.000001997 -0.000000722 5 7 0.000004645 -0.000000441 -0.000000265 6 7 0.000004602 -0.000003733 -0.000000761 7 7 0.000008095 -0.000002587 0.000000236 8 7 -0.000002285 0.000001430 0.000000120 9 7 -0.000004065 -0.000007601 -0.000003677 10 6 0.000006663 -0.000005340 -0.000001807 11 6 0.000006048 -0.000002293 0.000000488 12 6 0.000003207 -0.000000001 0.000000634 13 6 -0.000000186 0.000002005 -0.000000056 14 6 -0.000001327 0.000003096 0.000000884 15 6 -0.000004148 0.000003950 0.000001415 16 6 0.000000226 0.000002664 0.000001660 17 6 -0.000000625 0.000004294 0.000001570 18 6 -0.000000629 0.000001894 0.000000454 19 6 -0.000002656 -0.000005947 -0.000002401 20 6 -0.000001681 -0.000000178 -0.000000281 21 6 -0.000000833 0.000000057 -0.000000093 22 6 -0.000001322 -0.000001959 -0.000001158 23 6 -0.000003018 -0.000004034 -0.000001885 24 6 -0.000003692 -0.000004229 -0.000002115 25 6 -0.000003037 -0.000002542 -0.000001223 26 6 0.000000389 0.000000611 0.000000453 27 6 -0.000001135 -0.000001113 -0.000000189 28 6 -0.000002407 -0.000000477 0.000000295 29 6 0.000000200 0.000001046 -0.000000060 30 6 0.000001346 0.000002678 0.000001478 31 6 0.000001038 0.000002734 0.000001336 32 1 0.000006886 -0.000006747 -0.000001952 33 1 0.000007267 0.000001088 0.000001203 34 1 -0.000001298 -0.000001142 -0.000000694 35 1 -0.000000228 0.000004733 0.000002093 36 1 0.000000221 0.000004966 0.000002156 37 1 0.000000207 0.000001735 0.000000722 38 1 -0.000000800 -0.000001664 -0.000000689 39 1 -0.000004504 -0.000005979 -0.000002891 40 1 -0.000003548 -0.000002501 -0.000001520 41 1 -0.000002387 -0.000002319 -0.000001258 42 1 -0.000000265 0.000000988 0.000000397 43 1 0.000002406 0.000004245 0.000001969 44 1 0.000004151 0.000002531 0.000001188 45 1 0.000003249 0.000000171 0.000000364 46 1 -0.000005264 0.000001742 0.000000087 47 1 -0.000005237 0.000005188 0.000001388 48 1 -0.000004283 0.000003489 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008095 RMS 0.000002897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000945 RMS 0.000000175 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= -1.08D-10 DEPred=-9.94D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.32D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00206 0.00258 0.00355 0.00410 0.00702 Eigenvalues --- 0.00865 0.01112 0.01329 0.01677 0.01766 Eigenvalues --- 0.01839 0.01876 0.01935 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02230 0.02240 Eigenvalues --- 0.02252 0.02258 0.02263 0.02271 0.02282 Eigenvalues --- 0.02297 0.02307 0.02314 0.02320 0.02542 Eigenvalues --- 0.02545 0.02675 0.02709 0.03813 0.04579 Eigenvalues --- 0.04790 0.04977 0.05369 0.05503 0.05614 Eigenvalues --- 0.05696 0.05930 0.06021 0.06635 0.06999 Eigenvalues --- 0.07587 0.08363 0.08598 0.09599 0.12732 Eigenvalues --- 0.15360 0.15658 0.15879 0.15977 0.15988 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16046 0.16133 0.16291 0.16307 0.16929 Eigenvalues --- 0.19035 0.19774 0.20420 0.22032 0.22289 Eigenvalues --- 0.22720 0.23013 0.23175 0.23574 0.23953 Eigenvalues --- 0.24150 0.24551 0.24921 0.24991 0.25057 Eigenvalues --- 0.25175 0.25469 0.25809 0.26017 0.26633 Eigenvalues --- 0.29456 0.30047 0.30952 0.31164 0.32292 Eigenvalues --- 0.33671 0.34266 0.34688 0.34949 0.35022 Eigenvalues --- 0.35066 0.35137 0.35347 0.35834 0.35949 Eigenvalues --- 0.35965 0.35997 0.36035 0.36041 0.36198 Eigenvalues --- 0.36402 0.36467 0.36593 0.36999 0.38576 Eigenvalues --- 0.39160 0.40900 0.41517 0.42231 0.42930 Eigenvalues --- 0.43553 0.44010 0.46108 0.46252 0.46901 Eigenvalues --- 0.47076 0.47381 0.47615 0.47874 0.48291 Eigenvalues --- 0.48863 0.49425 0.50194 0.52551 0.52756 Eigenvalues --- 0.53667 0.53983 0.54740 0.56536 0.60196 Eigenvalues --- 0.64820 0.67593 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.78050874D-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= 2.06117494D-03 Quartic linear search produced a step of 0.11791. Iteration 1 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27127 R2 3.23487 0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65534 0.00000 -0.00000 0.00000 0.00000 2.65534 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 -0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 -0.00000 0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.985136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103405 6.707361 2 9 0 -1.697010 11.031347 3.033303 3 9 0 2.321665 9.168268 -0.073678 4 8 0 1.177099 8.315105 4.493241 5 7 0 1.079508 11.286955 4.980487 6 7 0 2.365763 11.070359 5.323443 7 7 0 2.157581 13.025825 4.211453 8 7 0 -0.480707 7.326372 6.511802 9 7 0 3.577556 4.015316 12.028150 10 6 0 2.968101 12.140437 4.842050 11 6 0 0.976292 12.449048 4.316251 12 6 0 0.046924 10.313941 5.241095 13 6 0 0.063426 9.133626 4.239873 14 6 0 -1.258360 8.319601 4.396136 15 6 0 -1.263092 7.089984 3.487267 16 6 0 -1.428190 7.895654 5.824567 17 6 0 -2.170587 7.374861 8.072483 18 6 0 -0.877306 7.027779 7.795509 19 6 0 2.820995 4.525304 11.312734 20 6 0 0.069026 6.385154 8.712401 21 6 0 -0.209787 6.269709 10.078387 22 6 0 0.686046 5.658876 10.933809 23 6 0 1.889915 5.153181 10.432326 24 6 0 2.181809 5.265580 9.070262 25 6 0 1.276031 5.876158 8.223185 26 6 0 0.193132 9.629456 2.812230 27 6 0 1.221560 9.170865 1.995446 28 6 0 1.318237 9.627079 0.694051 29 6 0 0.425090 10.532888 0.153615 30 6 0 -0.603160 11.000346 0.960294 31 6 0 -0.697132 10.542548 2.259195 32 1 0 4.028955 12.289679 4.957018 33 1 0 0.036075 12.825281 3.948979 34 1 0 0.990438 7.853060 5.328567 35 1 0 -2.085194 8.975619 4.125589 36 1 0 -2.727385 7.232309 8.982246 37 1 0 -1.128349 6.670674 10.482276 38 1 0 0.463844 5.576337 11.987626 39 1 0 3.111394 4.873710 8.683856 40 1 0 1.495488 5.957923 7.169245 41 1 0 1.937452 8.463526 2.382138 42 1 0 0.535727 10.864199 -0.867944 43 1 0 -1.327386 11.713791 0.596270 44 1 0 -0.907533 10.831652 5.209913 45 1 0 0.199382 9.921326 6.243553 46 1 0 -0.412936 6.452192 3.721813 47 1 0 -2.178836 6.518881 3.627783 48 1 0 -1.198220 7.387826 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850281 0.000000 3 F 8.626144 5.410559 0.000000 4 O 4.646705 4.215436 4.784837 0.000000 5 N 5.382846 3.400870 5.619286 3.013110 0.000000 6 N 6.202798 4.663946 5.722658 3.113452 1.348698 7 N 7.487734 4.497094 5.768018 4.819921 2.185708 8 N 2.551088 5.225532 7.390157 2.792938 4.523872 9 N 9.328286 12.567936 13.213040 9.001402 10.430079 10 C 7.365002 5.124930 5.780663 4.238222 2.077108 11 C 6.296710 3.286697 5.643140 4.142600 1.342506 12 C 3.966946 2.903502 5.893541 2.414939 1.442534 13 C 3.993461 2.855922 4.869041 1.405148 2.493543 14 C 2.844704 3.066480 5.789305 2.437399 3.822603 15 C 3.752909 3.991079 5.463522 2.909886 5.033095 16 C 1.731084 4.206660 7.104242 2.955656 4.301389 17 C 1.711817 6.243997 9.473995 4.990194 5.952146 18 C 2.538354 6.275275 8.760092 4.096677 5.467545 19 C 8.171469 11.458183 12.306780 7.973110 9.426032 20 C 3.975387 7.547062 9.487639 4.770099 6.243069 21 C 4.688071 8.632395 10.856995 6.107451 7.267987 22 C 6.059509 9.846847 11.668584 6.984096 8.201959 23 C 6.748948 10.107641 11.255375 6.765989 8.246363 24 C 6.284006 9.205117 9.942946 5.590900 7.361949 25 C 4.971932 7.896191 8.987173 4.457660 6.311137 26 C 5.204328 2.363643 3.615496 2.349789 2.869548 27 C 6.352251 3.613391 2.343398 2.640697 3.661760 28 C 7.503182 4.066421 1.344167 4.021820 4.602793 29 C 7.741326 3.611699 2.347520 4.931169 4.929053 30 C 6.834392 2.344107 3.602805 4.781376 4.367547 31 C 5.531736 1.355701 4.055130 3.669496 3.334069 32 H 8.284707 6.170150 6.161652 4.913798 3.115323 33 H 6.208152 2.657112 5.897409 4.683999 2.125842 34 H 4.137660 4.753117 5.717184 0.972676 3.452642 35 H 2.845103 2.360041 6.090268 3.348732 4.011043 36 H 2.442262 7.133322 10.547540 6.047199 6.851764 37 H 4.410329 8.650205 11.382827 6.624786 7.513613 38 H 6.752840 10.705434 12.721184 8.010954 9.060364 39 H 7.106809 9.641887 9.785771 5.757252 7.679402 40 H 4.915327 7.282698 7.965477 3.580318 5.776010 41 H 6.501098 4.497448 2.583663 2.248760 3.931824 42 H 8.765272 4.498087 2.587782 5.970892 5.888851 43 H 7.270620 2.557632 4.499343 5.745424 5.019630 44 H 3.696804 2.323958 6.411778 3.345493 2.051407 45 H 3.625305 3.890264 6.706608 2.568944 2.057888 46 H 4.223613 4.805368 5.409332 2.567831 5.214076 47 H 3.538148 4.576889 6.401138 3.903554 5.931370 48 H 4.648444 3.724691 4.678644 3.272360 5.180120 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.850982 6.688493 0.000000 9 N 9.807913 12.012758 7.606753 0.000000 10 C 1.318946 1.355915 6.152851 10.864118 0.000000 11 C 2.201329 1.318749 5.760651 11.720401 2.083029 12 C 2.440485 3.587387 3.289173 9.909700 3.468227 13 C 3.197782 4.419898 2.953627 9.960094 4.223821 14 C 4.643365 5.818188 2.463187 10.008026 5.714946 15 C 5.690651 6.889097 3.133020 10.287475 6.726478 16 C 4.972319 6.463633 1.301575 8.865605 6.189580 17 C 6.464704 8.097777 2.300819 7.744352 7.717028 18 C 5.742043 7.617909 1.376355 6.843682 7.046229 19 C 8.883501 11.096269 6.464996 1.159436 9.994081 20 C 6.221831 8.289699 2.455755 5.377742 7.517149 21 C 7.231127 9.255833 3.729674 4.819526 8.484318 22 C 7.973819 10.081042 4.867854 3.501386 9.183024 23 C 7.831992 10.037401 5.070810 2.586411 9.013069 24 C 6.911436 9.155873 4.228661 3.501482 8.109235 25 C 6.047788 8.245536 2.849225 4.820530 7.316855 26 C 3.619768 4.165598 4.409659 11.309557 4.257422 27 C 3.999106 4.543957 5.166947 11.523262 4.468996 28 C 4.961012 4.962669 6.509660 12.847498 5.122979 29 C 5.548172 5.067772 7.178353 13.907601 5.570686 30 C 5.277924 4.721684 6.658252 13.739231 5.396457 31 C 4.364576 4.257624 5.336224 12.502407 4.760076 32 H 2.094568 2.144719 6.883954 10.893565 1.077452 33 H 3.224337 2.147067 6.088770 12.467180 3.140599 34 H 3.498937 5.419195 1.960029 8.142842 4.746521 35 H 5.062984 5.866232 3.314876 10.914293 6.005429 36 H 7.352388 8.954785 3.340584 7.705767 8.583094 37 H 7.627556 9.513595 4.076033 5.620160 8.860664 38 H 8.843806 10.901031 5.825757 3.483337 10.020876 39 H 7.088497 9.347145 4.861745 3.484028 8.221030 40 H 5.504667 7.690393 2.492034 5.631846 6.768154 41 H 3.953519 4.920308 4.918815 10.748119 4.542366 42 H 6.459475 5.753548 8.246818 14.915401 6.336344 43 H 6.033202 5.189988 7.413490 14.629178 6.054740 44 H 3.283952 3.899518 3.763521 10.633289 4.107162 45 H 2.619177 4.195461 2.695972 8.930542 3.815032 46 H 5.622620 7.075307 2.924520 9.531926 6.711369 47 H 6.651661 7.841269 3.442854 10.486661 7.717985 48 H 5.879116 6.795464 4.132728 11.228106 6.760499 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439648 1.547857 0.000000 14 C 4.695997 2.528857 1.560185 0.000000 15 C 5.866994 3.896916 2.550008 1.529059 0.000000 16 C 5.365626 2.892147 2.503748 1.499663 2.477768 17 C 7.054041 4.644600 4.772104 3.903872 4.682831 18 C 6.703075 4.263577 4.238174 3.656466 4.325928 19 C 10.730304 8.835644 8.880664 8.881281 9.192132 20 C 7.544539 5.242692 5.249537 4.912655 5.438138 21 C 8.531895 6.310397 6.508834 6.131031 6.724966 22 C 9.485923 7.381402 7.567716 7.321293 7.829316 23 C 9.564034 7.548440 7.584621 7.508225 7.869339 24 C 8.698051 6.686270 6.540794 6.558144 6.809230 25 C 7.652245 5.486118 5.286614 5.199986 5.509032 26 C 3.290215 2.527703 1.516850 2.516210 3.004194 27 C 4.024025 3.636019 2.525888 3.554992 3.567785 28 C 4.604429 4.771124 3.793533 4.696146 4.571888 29 C 4.615521 5.106211 4.334309 5.072635 5.081021 30 C 3.981941 4.383950 3.832051 4.406892 4.702343 31 C 3.265971 3.081818 2.546879 3.134164 3.707919 32 H 3.123257 4.454302 5.118631 6.635647 7.563250 33 H 1.077241 2.824271 3.703199 4.709211 5.898698 34 H 4.706176 2.637008 1.919494 2.478746 3.008499 35 H 4.633979 2.753432 2.157451 1.089591 2.153816 36 H 7.918528 5.584752 5.821833 4.936866 5.688516 37 H 8.708558 6.490350 6.815722 6.306898 7.008861 38 H 10.312456 8.254356 8.534771 8.253617 8.805086 39 H 9.001132 7.130196 6.869205 7.025201 7.145105 40 H 7.109419 4.979056 4.551606 4.566326 4.737962 41 H 4.533102 3.895096 2.722533 3.780227 3.653958 42 H 5.438909 6.153217 5.413663 6.115903 6.037244 43 H 4.436868 5.042093 4.676265 5.095515 5.453585 44 H 2.638824 1.086271 2.183354 2.663779 4.134491 45 H 3.272226 1.087342 2.157241 2.846662 4.213364 46 H 6.184302 4.175260 2.772255 2.157932 1.088373 47 H 6.752458 4.686071 3.498469 2.163384 1.088343 48 H 5.818605 4.236246 2.805501 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014921 2.496354 3.708396 1.398922 22 C 5.964690 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521224 4.938418 3.753468 2.446477 2.417718 25 C 4.140597 3.761382 2.479112 3.709048 1.398310 26 C 3.835223 6.191981 5.722555 10.257515 6.734457 27 C 4.827992 7.187675 6.529838 10.533342 7.362473 28 C 6.071481 8.466737 7.874482 11.876145 8.738680 29 C 6.522986 8.911741 8.507676 12.897960 9.517525 30 C 5.829317 8.135368 7.910538 12.681641 9.046933 31 C 4.500263 6.782302 6.560246 11.425892 7.714582 32 H 7.059783 8.502698 7.734081 10.106425 8.040358 33 H 5.473858 7.181902 7.017199 11.439855 8.010400 34 H 2.469330 4.213054 3.202399 7.087677 3.801852 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478343 1.076111 2.207480 6.598755 2.934348 37 H 4.825426 2.718316 2.721997 4.570514 2.155850 38 H 6.851446 5.050075 4.634567 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756442 4.032822 2.677116 4.580161 2.144446 41 H 4.847715 7.102197 6.268079 9.800296 6.919745 42 H 7.580168 9.971503 9.579677 13.920236 10.585966 43 H 6.474830 8.685106 8.601763 13.554557 9.808971 44 H 3.044499 4.662513 4.599530 9.535009 5.743904 45 H 2.632088 3.930168 3.455493 7.854076 4.314709 46 H 2.745159 4.782152 4.140282 8.473092 5.014254 47 H 2.699043 4.526381 4.395782 9.382491 5.560945 48 H 3.427900 5.713547 5.374892 10.150503 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015441 9.053647 8.998999 7.884238 6.673706 27 C 8.706285 9.618481 9.368534 8.137957 7.045764 28 C 10.083281 10.999952 10.732035 9.483108 8.411840 29 C 10.820299 11.833709 11.693539 10.504151 9.355597 30 C 10.279752 11.387026 11.407197 10.315773 9.085056 31 C 8.923812 10.050490 10.126112 9.084344 7.825454 32 H 8.968578 9.532293 9.245761 8.346777 7.705822 33 H 8.978063 10.028343 10.214285 9.379807 8.252069 34 H 5.148624 6.027092 5.843523 4.702626 3.516890 35 H 6.802566 8.064267 8.377795 7.511424 6.139607 36 H 2.909711 4.235067 5.267348 5.289230 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285875 9.086427 8.704377 7.417383 6.422599 42 H 11.894844 12.899588 12.733643 11.524846 10.396020 43 H 10.990797 12.148276 12.253188 11.211709 9.951159 44 H 6.708221 7.877823 8.206360 7.444964 6.197152 45 H 5.311090 6.356400 6.568023 5.796229 4.630497 46 H 6.362437 7.338255 7.212595 6.061901 4.842186 47 H 6.749040 7.894629 8.044978 7.085659 5.785060 48 H 7.780553 8.868226 8.852724 7.736820 6.467277 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398447 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437844 2.783548 2.376659 1.387999 0.000000 31 C 1.390019 2.373279 2.710990 2.385988 1.380418 32 H 5.137162 5.136086 5.710544 6.256743 6.252413 33 H 3.395609 4.310037 4.739935 4.450975 3.559670 34 H 3.181703 3.591619 4.973262 5.855017 5.614871 35 H 2.709831 3.938306 4.876802 4.950069 4.039188 36 H 7.234973 8.256364 9.528702 9.938644 9.113844 37 H 8.326483 9.154197 10.513585 11.136027 10.473301 38 H 10.034388 10.646052 12.028438 12.830148 12.335332 39 H 8.099961 8.171404 9.468205 10.583361 10.535036 40 H 5.844644 6.096411 7.444613 8.443643 8.269306 41 H 2.141734 1.078128 2.141710 3.396441 3.861580 42 H 3.896876 3.396579 2.140705 1.079626 2.158252 43 H 3.401015 3.862809 3.370941 2.159084 1.079825 44 H 2.899245 4.198101 5.176683 5.237488 4.263844 45 H 3.443720 4.433335 5.668808 6.124728 5.451714 46 H 3.360011 3.611524 4.716377 5.485108 5.324273 47 H 3.995877 4.610882 5.522426 5.912911 5.448098 48 H 2.664135 3.038789 3.795153 4.214811 3.949777 31 32 33 34 35 31 C 0.000000 32 H 5.715471 0.000000 33 H 2.933229 4.152842 0.000000 34 H 4.416138 5.390197 5.247576 0.000000 35 H 2.804534 7.004076 4.398963 3.488095 0.000000 36 H 7.763956 9.350271 8.015723 5.249467 5.199871 37 H 9.099253 9.418040 9.050914 5.696316 6.829040 38 H 10.984237 10.354150 10.832821 7.057183 8.936684 39 H 9.376399 8.350319 9.752134 4.963159 8.037908 40 H 7.066467 7.169626 7.724027 2.689742 5.584945 41 H 3.358344 5.063975 5.009504 3.154513 4.414017 42 H 3.376744 6.940088 5.224772 6.904381 5.947381 43 H 2.129402 6.930956 3.786171 6.532395 4.530779 44 H 2.972303 5.153514 2.540650 3.533891 2.451021 45 H 4.130951 4.682937 3.704685 2.395975 3.255675 46 H 4.353278 7.438574 6.392924 2.552165 3.054041 47 H 4.500930 8.579373 6.691761 3.836273 2.508413 48 H 3.199514 7.594427 5.775767 3.652013 2.478159 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175453 8.844529 10.137691 7.346875 5.421233 42 H 10.993852 12.214021 13.900803 11.565332 9.465152 43 H 9.610842 11.099809 13.062918 11.484708 9.181647 44 H 5.522466 6.720143 8.685413 7.982301 5.776394 45 H 4.826718 5.504215 7.207166 6.317699 4.271459 46 H 5.799777 6.801721 8.358201 6.287637 3.971293 47 H 5.429564 6.936184 8.818113 7.500466 5.133934 48 H 6.718141 8.072199 9.856834 7.990655 5.625361 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517324 0.000000 44 H 4.658141 6.246952 4.715946 0.000000 45 H 4.478459 7.181611 6.118477 1.767022 0.000000 46 H 3.371130 6.436742 6.187865 4.651746 4.332320 47 H 4.719862 6.816319 6.074712 4.766481 4.906608 48 H 3.315597 5.103868 4.705156 4.427654 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388955 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6831898599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6433368082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000028 -0.000016 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3096 1485. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000129 0.000005948 0.000002440 2 9 0.000002832 0.000004514 0.000002129 3 9 -0.000002749 -0.000002623 -0.000001490 4 8 -0.000000778 -0.000001618 -0.000000602 5 7 0.000004464 -0.000000969 0.000000151 6 7 0.000005563 -0.000004658 -0.000001937 7 7 0.000007869 -0.000004156 -0.000001486 8 7 -0.000001820 0.000001571 0.000000289 9 7 -0.000003821 -0.000007639 -0.000003521 10 6 0.000005944 -0.000003837 0.000000225 11 6 0.000006513 -0.000000599 0.000000829 12 6 0.000003175 0.000000098 0.000000547 13 6 -0.000000067 0.000001281 0.000000352 14 6 -0.000000994 0.000003316 0.000001064 15 6 -0.000004309 0.000003585 0.000001091 16 6 -0.000000770 0.000002874 0.000001121 17 6 -0.000000298 0.000004248 0.000001609 18 6 -0.000001224 0.000001573 0.000000803 19 6 -0.000003067 -0.000005951 -0.000002551 20 6 -0.000001767 -0.000000141 -0.000000208 21 6 -0.000000806 0.000000023 -0.000000091 22 6 -0.000001443 -0.000001797 -0.000001014 23 6 -0.000002766 -0.000004110 -0.000001846 24 6 -0.000003660 -0.000004261 -0.000002223 25 6 -0.000002815 -0.000002513 -0.000001284 26 6 0.000000527 0.000000609 0.000000354 27 6 -0.000001101 -0.000001050 -0.000000609 28 6 -0.000002025 -0.000000542 -0.000000176 29 6 0.000000218 0.000000814 0.000000243 30 6 0.000001423 0.000002756 0.000001170 31 6 0.000001315 0.000002859 0.000001120 32 1 0.000006763 -0.000006931 -0.000001946 33 1 0.000007178 0.000001072 0.000001274 34 1 -0.000001475 -0.000001045 -0.000000726 35 1 -0.000000175 0.000004832 0.000001975 36 1 0.000000294 0.000005045 0.000002038 37 1 0.000000230 0.000001720 0.000000701 38 1 -0.000000762 -0.000001661 -0.000000691 39 1 -0.000004506 -0.000006027 -0.000002880 40 1 -0.000003591 -0.000002606 -0.000001443 41 1 -0.000002482 -0.000002261 -0.000001203 42 1 -0.000000253 0.000000990 0.000000424 43 1 0.000002386 0.000004262 0.000001965 44 1 0.000004128 0.000002442 0.000001306 45 1 0.000003305 0.000000082 0.000000423 46 1 -0.000005254 0.000001792 0.000000091 47 1 -0.000005173 0.000005210 0.000001394 48 1 -0.000004306 0.000003482 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007869 RMS 0.000002894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000840 RMS 0.000000133 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= -1.68D-11 DEPred=-3.99D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.26D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00213 0.00257 0.00341 0.00356 0.00677 Eigenvalues --- 0.00852 0.01105 0.01322 0.01678 0.01771 Eigenvalues --- 0.01842 0.01876 0.01936 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02240 Eigenvalues --- 0.02251 0.02257 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02547 Eigenvalues --- 0.02558 0.02651 0.03021 0.03801 0.04607 Eigenvalues --- 0.04806 0.04993 0.05390 0.05508 0.05622 Eigenvalues --- 0.05696 0.05963 0.06016 0.06602 0.06996 Eigenvalues --- 0.07526 0.08430 0.08648 0.09611 0.12739 Eigenvalues --- 0.15405 0.15680 0.15879 0.15976 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16047 0.16134 0.16308 0.16424 0.16938 Eigenvalues --- 0.19065 0.19625 0.20393 0.22034 0.22287 Eigenvalues --- 0.22704 0.23020 0.23166 0.23574 0.23971 Eigenvalues --- 0.24126 0.24559 0.24934 0.24993 0.25060 Eigenvalues --- 0.25206 0.25476 0.25818 0.26039 0.26568 Eigenvalues --- 0.29425 0.30042 0.30986 0.31151 0.32372 Eigenvalues --- 0.33615 0.34223 0.34681 0.34945 0.35026 Eigenvalues --- 0.35074 0.35119 0.35337 0.35835 0.35949 Eigenvalues --- 0.35968 0.35997 0.36034 0.36042 0.36206 Eigenvalues --- 0.36402 0.36471 0.36612 0.36987 0.38549 Eigenvalues --- 0.39030 0.40801 0.41331 0.42225 0.42934 Eigenvalues --- 0.43483 0.44008 0.46109 0.46236 0.46891 Eigenvalues --- 0.47168 0.47455 0.47636 0.47903 0.48306 Eigenvalues --- 0.48861 0.49496 0.50181 0.52517 0.52905 Eigenvalues --- 0.53642 0.53884 0.54584 0.56359 0.60177 Eigenvalues --- 0.64804 0.67183 1.28689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.54034246D-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= 2.12728370D-03 Quartic linear search produced a step of -0.37275. Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 -0.00000 0.00000 -0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R5 2.65534 0.00000 -0.00000 -0.00000 -0.00000 2.65534 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72599 0.00000 -0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 -0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 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-0.00000 -0.00000 0.00537 D101 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 -0.00000 0.00000 0.00000 -0.00894 D103 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 -0.00000 -0.00000 -0.00000 0.02857 D106 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 -0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D117 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.884032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103421 6.707363 2 9 0 -1.697011 11.031337 3.033304 3 9 0 2.321681 9.168289 -0.073673 4 8 0 1.177104 8.315100 4.493239 5 7 0 1.079498 11.286957 4.980484 6 7 0 2.365760 11.070362 5.323413 7 7 0 2.157547 13.025842 4.211454 8 7 0 -0.480707 7.326360 6.511798 9 7 0 3.577543 4.015300 12.028153 10 6 0 2.968081 12.140456 4.842035 11 6 0 0.976262 12.449060 4.316269 12 6 0 0.046923 10.313932 5.241095 13 6 0 0.063431 9.133619 4.239871 14 6 0 -1.258355 8.319590 4.396131 15 6 0 -1.263081 7.089972 3.487264 16 6 0 -1.428187 7.895647 5.824563 17 6 0 -2.170579 7.374878 8.072486 18 6 0 -0.877303 7.027781 7.795509 19 6 0 2.820987 4.525291 11.312736 20 6 0 0.069027 6.385153 8.712401 21 6 0 -0.209770 6.269745 10.078394 22 6 0 0.686060 5.658909 10.933816 23 6 0 1.889909 5.153173 10.432327 24 6 0 2.181787 5.265534 9.070256 25 6 0 1.276012 5.876116 8.223179 26 6 0 0.193138 9.629454 2.812230 27 6 0 1.221570 9.170871 1.995447 28 6 0 1.318249 9.627092 0.694055 29 6 0 0.425100 10.532900 0.153621 30 6 0 -0.603154 11.000350 0.960298 31 6 0 -0.697128 10.542545 2.259198 32 1 0 4.028936 12.289703 4.956986 33 1 0 0.036037 12.825290 3.949016 34 1 0 0.990442 7.853052 5.328564 35 1 0 -2.085189 8.975606 4.125581 36 1 0 -2.727373 7.232338 8.982253 37 1 0 -1.128316 6.670743 10.482287 38 1 0 0.463872 5.576399 11.987638 39 1 0 3.111357 4.873633 8.683846 40 1 0 1.495455 5.957854 7.169234 41 1 0 1.937464 8.463533 2.382138 42 1 0 0.535739 10.864216 -0.867937 43 1 0 -1.327381 11.713794 0.596276 44 1 0 -0.907538 10.831636 5.209917 45 1 0 0.199387 9.921316 6.243552 46 1 0 -0.412929 6.452179 3.721818 47 1 0 -2.178828 6.518871 3.627774 48 1 0 -1.198201 7.387812 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850263 0.000000 3 F 8.626146 5.410559 0.000000 4 O 4.646702 4.215435 4.784838 0.000000 5 N 5.382824 3.400860 5.619277 3.013116 0.000000 6 N 6.202787 4.663928 5.722619 3.113448 1.348698 7 N 7.487706 4.497077 5.768013 4.819934 2.185708 8 N 2.551088 5.225530 7.390163 2.792942 4.523879 9 N 9.328286 12.567935 13.213050 9.001406 10.430094 10 C 7.364985 5.124913 5.780640 4.238232 2.077108 11 C 6.296676 3.286689 5.643156 4.142618 1.342506 12 C 3.966925 2.903500 5.893538 2.414939 1.442534 13 C 3.993453 2.855922 4.869041 1.405147 2.493544 14 C 2.844704 3.066478 5.789309 2.437399 3.822602 15 C 3.752921 3.991082 5.463534 2.909885 5.033096 16 C 1.731084 4.206654 7.104247 2.955657 4.301387 17 C 1.711817 6.243982 9.473998 4.990191 5.952129 18 C 2.538353 6.275267 8.760097 4.096677 5.467541 19 C 8.171468 11.458181 12.306788 7.973113 9.426045 20 C 3.975386 7.547056 9.487645 4.770100 6.243071 21 C 4.688071 8.632377 10.856992 6.107442 7.267965 22 C 6.059509 9.846832 11.668583 6.984090 8.201944 23 C 6.748947 10.107638 11.255382 6.765991 8.246373 24 C 6.284005 9.205126 9.942963 5.590914 7.361984 25 C 4.971931 7.896199 8.987190 4.457676 6.311171 26 C 5.204321 2.363644 3.615496 2.349789 2.869542 27 C 6.352250 3.613391 2.343397 2.640698 3.661754 28 C 7.503181 4.066421 1.344167 4.021821 4.602784 29 C 7.741321 3.611699 2.347519 4.931170 4.929041 30 C 6.834383 2.344107 3.602805 4.781376 4.367534 31 C 5.531725 1.355701 4.055129 3.669496 3.334058 32 H 8.284694 6.170130 6.161613 4.913804 3.115323 33 H 6.208109 2.657113 5.897445 4.684019 2.125842 34 H 4.137658 4.753116 5.717186 0.972676 3.452650 35 H 2.845101 2.360039 6.090269 3.348732 4.011040 36 H 2.442263 7.133305 10.547543 6.047195 6.851741 37 H 4.410329 8.650175 11.382817 6.624769 7.513568 38 H 6.752840 10.705412 12.721178 8.010942 9.060335 39 H 7.106808 9.641905 9.785796 5.757274 7.679457 40 H 4.915326 7.282718 7.965503 3.580349 5.776070 41 H 6.501100 4.497448 2.583663 2.248761 3.931822 42 H 8.765268 4.498087 2.587782 5.970892 5.888838 43 H 7.270609 2.557632 4.499343 5.745424 5.019615 44 H 3.696770 2.323960 6.411779 3.345492 2.051407 45 H 3.625289 3.890265 6.706603 2.568941 2.057889 46 H 4.223620 4.805373 5.409353 2.567834 5.214082 47 H 3.538169 4.576887 6.401149 3.903556 5.931370 48 H 4.648456 3.724698 4.678651 3.272353 5.180118 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.850998 6.688502 0.000000 9 N 9.807948 12.012787 7.606753 0.000000 10 C 1.318946 1.355915 6.152866 10.864157 0.000000 11 C 2.201330 1.318749 5.760655 11.720415 2.083029 12 C 2.440485 3.587387 3.289174 9.909703 3.468228 13 C 3.197774 4.419901 2.953629 9.960096 4.223821 14 C 4.643362 5.818187 2.463186 10.008026 5.714946 15 C 5.690644 6.889100 3.133016 10.287470 6.726479 16 C 4.972323 6.463630 1.301575 8.865606 6.189583 17 C 6.464702 8.097755 2.300819 7.744351 7.717019 18 C 5.742053 7.617906 1.376355 6.843681 7.046235 19 C 8.883533 11.096293 6.464996 1.159436 9.994115 20 C 6.221849 8.289704 2.455755 5.377742 7.517165 21 C 7.231122 9.255811 3.729672 4.819525 8.484306 22 C 7.973822 10.081029 4.867853 3.501385 9.183021 23 C 7.832021 10.037421 5.070810 2.586411 9.013099 24 C 6.911490 9.155923 4.228662 3.501482 8.109295 25 C 6.047841 8.245582 2.849227 4.820531 7.316911 26 C 3.619743 4.165595 4.409661 11.309561 4.257410 27 C 3.999074 4.543956 5.166952 11.523268 4.468981 28 C 4.960974 4.962662 6.509665 12.847505 5.122955 29 C 5.548133 5.067755 7.178356 13.907607 5.570656 30 C 5.277890 4.721663 6.658253 13.739234 5.396428 31 C 4.364549 4.257609 5.336224 12.502409 4.760054 32 H 2.094568 2.144719 6.883973 10.893618 1.077452 33 H 3.224337 2.147067 6.088769 12.467183 3.140599 34 H 3.498943 5.419209 1.960032 8.142845 4.746535 35 H 5.062979 5.866225 3.314876 10.914294 6.005424 36 H 7.352384 8.954757 3.340584 7.705765 8.583078 37 H 7.627528 9.513544 4.076030 5.620160 8.860625 38 H 8.843794 10.900999 5.825755 3.483335 10.020856 39 H 7.088573 9.347222 4.861747 3.484029 8.221117 40 H 5.504745 7.690467 2.492037 5.631847 6.768239 41 H 3.953491 4.920315 4.918821 10.748128 4.542359 42 H 6.459434 5.753529 8.246822 14.915407 6.336312 43 H 6.033169 5.189962 7.413490 14.629180 6.054709 44 H 3.283954 3.899515 3.763514 10.633284 4.107161 45 H 2.619185 4.195461 2.695975 8.930542 3.815036 46 H 5.622618 7.075319 2.924512 9.531917 6.711379 47 H 6.651657 7.841269 3.442854 10.486660 7.717986 48 H 5.879100 6.795464 4.132723 11.228098 6.760493 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439657 1.547857 0.000000 14 C 4.695999 2.528857 1.560186 0.000000 15 C 5.867003 3.896916 2.550009 1.529059 0.000000 16 C 5.365621 2.892143 2.503747 1.499662 2.477768 17 C 7.054013 4.644581 4.772097 3.903872 4.682839 18 C 6.703064 4.263568 4.238171 3.656465 4.325929 19 C 10.730315 8.835645 8.880665 8.881281 9.192127 20 C 7.544535 5.242687 5.249536 4.912655 5.438137 21 C 8.531863 6.310373 6.508822 6.131028 6.724970 22 C 9.485900 7.381383 7.567707 7.321291 7.829318 23 C 9.564041 7.548439 7.584622 7.508224 7.869335 24 C 8.698087 6.686287 6.540805 6.558146 6.809220 25 C 7.652279 5.486137 5.286627 5.199988 5.509022 26 C 3.290227 2.527701 1.516850 2.516211 3.004200 27 C 4.024042 3.636016 2.525888 3.554995 3.567794 28 C 4.604442 4.771120 3.793533 4.696149 4.571899 29 C 4.615527 5.106208 4.334308 5.072638 5.081032 30 C 3.981941 4.383947 3.832051 4.406893 4.702352 31 C 3.265972 3.081816 2.546878 3.134165 3.707926 32 H 3.123257 4.454303 5.118628 6.635646 7.563248 33 H 1.077241 2.824271 3.703212 4.709214 5.898711 34 H 4.706190 2.637008 1.919493 2.478745 3.008495 35 H 4.633975 2.753433 2.157452 1.089591 2.153816 36 H 7.918491 5.584730 5.821825 4.936866 5.688526 37 H 8.708499 6.490309 6.815701 6.306893 7.008870 38 H 10.312415 8.254327 8.534756 8.253614 8.805091 39 H 9.001191 7.130228 6.869225 7.025205 7.145091 40 H 7.109481 4.979095 4.551631 4.566330 4.737944 41 H 4.533122 3.895094 2.722533 3.780231 3.653966 42 H 5.438914 6.153213 5.413663 6.115907 6.037256 43 H 4.436862 5.042090 4.676264 5.095516 5.453593 44 H 2.638820 1.086271 2.183353 2.663774 4.134488 45 H 3.272222 1.087342 2.157241 2.846666 4.213365 46 H 6.184319 4.175262 2.772259 2.157932 1.088373 47 H 6.752463 4.686071 3.498470 2.163384 1.088343 48 H 5.818615 4.236246 2.805499 2.165477 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218306 0.000000 21 C 4.714147 3.014922 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446477 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835222 6.191976 5.722553 10.257517 6.734457 27 C 4.827995 7.187675 6.529840 10.533348 7.362476 28 C 6.071484 8.466737 7.874485 11.876151 8.738684 29 C 6.522987 8.911738 8.507677 12.897964 9.517527 30 C 5.829316 8.135360 7.910535 12.681643 9.046931 31 C 4.500261 6.782293 6.560242 11.425893 7.714580 32 H 7.059788 8.502696 7.734094 10.106472 8.040382 33 H 5.473848 7.181863 7.017180 11.439856 8.010387 34 H 2.469332 4.213053 3.202399 7.087679 3.801853 35 H 2.117664 4.260010 4.326821 9.773999 5.691222 36 H 3.478343 1.076111 2.207480 6.598753 2.934347 37 H 4.825423 2.718319 2.721996 4.570514 2.155849 38 H 6.851445 5.050076 4.634567 2.667642 3.396640 39 H 6.157559 5.876124 4.619405 2.667718 3.397246 40 H 3.756444 4.032819 2.677115 4.580161 2.144446 41 H 4.847720 7.102200 6.268084 9.800303 6.919751 42 H 7.580169 9.971500 9.579677 13.920241 10.585968 43 H 6.474828 8.685097 8.601758 13.554558 9.808969 44 H 3.044486 4.662483 4.599512 9.535003 5.743891 45 H 2.632088 3.930151 3.455485 7.854075 4.314703 46 H 2.745157 4.782157 4.140280 8.473083 5.014249 47 H 2.699047 4.526399 4.395790 9.382491 5.560950 48 H 3.427901 5.713555 5.374892 10.150495 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053638 8.999000 7.884251 6.673719 27 C 8.706279 9.618477 9.368539 8.137972 7.045780 28 C 10.083275 10.999947 10.732040 9.483123 8.411855 29 C 10.820290 11.833702 11.693542 10.504164 9.355611 30 C 10.279740 11.387016 11.407198 10.315785 9.085068 31 C 8.923798 10.050479 10.126112 9.084355 7.825465 32 H 8.968576 9.532300 9.245802 8.346849 7.705887 33 H 8.978022 10.028309 10.214282 9.379832 8.252092 34 H 5.148617 6.027086 5.843525 4.702638 3.516905 35 H 6.802563 8.064265 8.377795 7.511426 6.139610 36 H 2.909714 4.235068 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136409 1.079647 41 H 8.285872 9.086426 8.704384 7.417399 6.422617 42 H 11.894836 12.899581 12.733647 11.524860 10.396034 43 H 10.990782 12.148264 12.253188 11.211720 9.951170 44 H 6.708189 7.877797 8.206353 7.444974 6.197162 45 H 5.311064 6.356378 6.568021 5.796246 4.630517 46 H 6.362438 7.338254 7.212587 6.061886 4.842171 47 H 6.749056 7.894642 8.044980 7.085649 5.785049 48 H 7.780555 8.868226 8.852717 7.736808 6.467266 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425244 1.382126 0.000000 30 C 2.437845 2.783548 2.376659 1.387999 0.000000 31 C 1.390019 2.373279 2.710990 2.385988 1.380419 32 H 5.137144 5.136061 5.710507 6.256701 6.252375 33 H 3.395634 4.310069 4.739968 4.451005 3.559692 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950069 4.039187 36 H 7.234967 8.256363 9.528701 9.938639 9.113835 37 H 8.326463 9.154182 10.513570 11.136009 10.473278 38 H 10.034374 10.646042 12.028428 12.830135 12.335316 39 H 8.099982 8.171427 9.468229 10.583384 10.535057 40 H 5.844670 6.096438 7.444639 8.443668 8.269329 41 H 2.141734 1.078128 2.141709 3.396441 3.861580 42 H 3.896876 3.396579 2.140705 1.079626 2.158252 43 H 3.401015 3.862809 3.370941 2.159084 1.079825 44 H 2.899246 4.198102 5.176684 5.237490 4.263845 45 H 3.443718 4.433331 5.668804 6.124724 5.451711 46 H 3.360022 3.611542 4.716397 5.485126 5.324288 47 H 3.995880 4.610889 5.522435 5.912918 5.448103 48 H 2.664138 3.038793 3.795161 4.214822 3.949789 31 32 33 34 35 31 C 0.000000 32 H 5.715444 0.000000 33 H 2.933247 4.152842 0.000000 34 H 4.416138 5.390212 5.247589 0.000000 35 H 2.804533 7.004070 4.398960 3.488095 0.000000 36 H 7.763946 9.350264 8.015674 5.249465 5.199870 37 H 9.099229 9.418010 9.050845 5.696302 6.829034 38 H 10.984220 10.354140 10.832771 7.057173 8.936680 39 H 9.376419 8.350421 9.752182 4.963178 8.037913 40 H 7.066489 7.169720 7.724079 2.689773 5.584950 41 H 3.358345 5.063958 5.009536 3.154515 4.414018 42 H 3.376745 6.940040 5.224801 6.904382 5.947381 43 H 2.129402 6.930916 3.786185 6.532395 4.530778 44 H 2.972304 5.153515 2.540643 3.533888 2.451019 45 H 4.130950 4.682943 3.704679 2.395973 3.255681 46 H 4.353289 7.438581 6.392945 2.552162 3.054041 47 H 4.500932 8.579372 6.691767 3.836274 2.508411 48 H 3.199522 7.594415 5.775786 3.652005 2.478161 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943563 4.291631 0.000000 40 H 4.769028 4.285873 4.942337 2.465912 0.000000 41 H 8.175456 8.844519 10.137685 7.346899 5.421263 42 H 10.993848 12.214004 13.900791 11.565356 9.465176 43 H 9.610830 11.099784 13.062900 11.484729 9.181668 44 H 5.522433 6.720093 8.685378 7.982324 5.776422 45 H 4.826698 5.504171 7.207134 6.317730 4.271500 46 H 5.799783 6.801727 8.358203 6.287616 3.971267 47 H 5.429585 6.936209 8.818132 7.500448 5.133910 48 H 6.718151 8.072205 9.856836 7.990638 5.625343 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517324 0.000000 44 H 4.658141 6.246953 4.715947 0.000000 45 H 4.478455 7.181606 6.118475 1.767022 0.000000 46 H 3.371148 6.436762 6.187878 4.651744 4.332319 47 H 4.719870 6.816327 6.074715 4.766476 4.906612 48 H 3.315598 5.103880 4.705168 4.427654 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388962 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6836192375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6437661739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000017 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1302 830. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000005827 0.000002490 2 9 0.000002965 0.000004460 0.000002039 3 9 -0.000002713 -0.000002657 -0.000001505 4 8 -0.000000699 -0.000001802 -0.000000589 5 7 0.000004330 -0.000001137 0.000000103 6 7 0.000005052 -0.000003701 -0.000000250 7 7 0.000007641 -0.000002868 0.000000833 8 7 -0.000001697 0.000001487 0.000000101 9 7 -0.000003761 -0.000007605 -0.000003564 10 6 0.000006365 -0.000005058 -0.000002504 11 6 0.000006821 -0.000001636 -0.000000428 12 6 0.000003338 0.000000341 0.000000681 13 6 -0.000000437 0.000001283 0.000000279 14 6 -0.000000870 0.000003429 0.000000990 15 6 -0.000004332 0.000003634 0.000001072 16 6 -0.000000561 0.000002962 0.000001426 17 6 -0.000000428 0.000004340 0.000001601 18 6 -0.000001136 0.000001713 0.000000674 19 6 -0.000003217 -0.000005980 -0.000002509 20 6 -0.000001741 -0.000000213 -0.000000289 21 6 -0.000000832 0.000000029 0.000000011 22 6 -0.000001495 -0.000001844 -0.000000975 23 6 -0.000002645 -0.000004114 -0.000001876 24 6 -0.000003640 -0.000004208 -0.000002201 25 6 -0.000002839 -0.000002502 -0.000001344 26 6 0.000000400 0.000000661 0.000000382 27 6 -0.000001151 -0.000001135 -0.000000436 28 6 -0.000001930 -0.000000527 -0.000000435 29 6 0.000000139 0.000000891 0.000000299 30 6 0.000001333 0.000002758 0.000001380 31 6 0.000001220 0.000002872 0.000000944 32 1 0.000006767 -0.000006931 -0.000001872 33 1 0.000007141 0.000001152 0.000001258 34 1 -0.000001455 -0.000001124 -0.000000697 35 1 -0.000000152 0.000004811 0.000001951 36 1 0.000000235 0.000005023 0.000002068 37 1 0.000000222 0.000001673 0.000000694 38 1 -0.000000778 -0.000001672 -0.000000706 39 1 -0.000004501 -0.000005998 -0.000002893 40 1 -0.000003576 -0.000002571 -0.000001454 41 1 -0.000002451 -0.000002315 -0.000001177 42 1 -0.000000238 0.000000983 0.000000395 43 1 0.000002430 0.000004234 0.000001966 44 1 0.000004233 0.000002469 0.000001361 45 1 0.000003286 0.000000050 0.000000412 46 1 -0.000005183 0.000001780 0.000000110 47 1 -0.000005145 0.000005245 0.000001421 48 1 -0.000004299 0.000003493 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007641 RMS 0.000002890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000114 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= -5.18D-11 DEPred=-5.88D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 9.22D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00187 0.00253 0.00348 0.00356 0.00681 Eigenvalues --- 0.00852 0.01113 0.01322 0.01681 0.01767 Eigenvalues --- 0.01839 0.01882 0.01936 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02241 Eigenvalues --- 0.02252 0.02256 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02549 Eigenvalues --- 0.02596 0.02699 0.03125 0.03813 0.04617 Eigenvalues --- 0.04817 0.04970 0.05377 0.05509 0.05623 Eigenvalues --- 0.05696 0.05957 0.06021 0.06593 0.06934 Eigenvalues --- 0.07546 0.08450 0.08622 0.09613 0.12749 Eigenvalues --- 0.15459 0.15675 0.15881 0.15974 0.15985 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16050 0.16135 0.16308 0.16492 0.16926 Eigenvalues --- 0.19058 0.19535 0.20396 0.22034 0.22272 Eigenvalues --- 0.22752 0.23028 0.23132 0.23580 0.23970 Eigenvalues --- 0.24112 0.24564 0.24944 0.24994 0.25061 Eigenvalues --- 0.25224 0.25465 0.25821 0.26072 0.26491 Eigenvalues --- 0.29431 0.30049 0.30976 0.31085 0.32513 Eigenvalues --- 0.33556 0.34236 0.34687 0.34946 0.35026 Eigenvalues --- 0.35093 0.35120 0.35345 0.35837 0.35949 Eigenvalues --- 0.35969 0.35996 0.36032 0.36047 0.36213 Eigenvalues --- 0.36401 0.36470 0.36632 0.36965 0.38497 Eigenvalues --- 0.38958 0.40637 0.41250 0.42223 0.42933 Eigenvalues --- 0.43428 0.44117 0.46109 0.46268 0.46883 Eigenvalues --- 0.47233 0.47522 0.47712 0.47913 0.48345 Eigenvalues --- 0.48863 0.49586 0.50196 0.52545 0.52963 Eigenvalues --- 0.53640 0.53899 0.54567 0.56253 0.60150 Eigenvalues --- 0.64794 0.67070 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.13163978D-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= 1.87377745D-03 Quartic linear search produced a step of -0.14703. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27127 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 -0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R5 2.65534 0.00000 0.00000 0.00000 0.00000 2.65534 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 -0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 0.00000 -0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 -0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 0.00000 -0.00000 2.61219 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R51 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 -0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 -0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 -0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 -0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 -0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 -0.00000 0.00000 0.00000 1.91348 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 -0.00000 0.00000 0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 -0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 0.00000 0.00000 1.91159 A32 1.89734 -0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 -0.00000 0.00000 0.00000 1.91850 A34 1.92607 -0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 -0.00000 0.00000 0.00000 2.10515 A44 2.24849 -0.00000 0.00000 -0.00000 -0.00000 2.24849 A45 1.98930 0.00000 -0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 -0.00000 0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 -0.00000 0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A58 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0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 -0.00000 0.00000 0.00000 2.07785 A79 2.12169 0.00000 -0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 -0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 -0.00000 -0.00000 0.00000 0.00000 3.13286 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 -0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 -0.00000 -0.00000 -0.00000 1.24525 D6 -0.84944 -0.00000 -0.00000 -0.00000 -0.00000 -0.84945 D7 -2.93282 -0.00000 0.00000 -0.00000 -0.00000 -2.93283 D8 0.00646 -0.00000 -0.00000 -0.00000 -0.00001 0.00645 D9 3.07602 -0.00000 -0.00000 -0.00000 -0.00000 3.07602 D10 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3.13435 D119 3.14137 -0.00000 -0.00000 0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.252745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902686 8.103419 6.707360 2 9 0 -1.696999 11.031342 3.033315 3 9 0 2.321684 9.168294 -0.073675 4 8 0 1.177105 8.315084 4.493234 5 7 0 1.079499 11.286953 4.980476 6 7 0 2.365774 11.070352 5.323357 7 7 0 2.157519 13.025862 4.211458 8 7 0 -0.480708 7.326356 6.511798 9 7 0 3.577539 4.015308 12.028163 10 6 0 2.968078 12.140456 4.841978 11 6 0 0.976239 12.449072 4.316293 12 6 0 0.046935 10.313921 5.241099 13 6 0 0.063436 9.133611 4.239871 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263081 7.089968 3.487264 16 6 0 -1.428187 7.895644 5.824562 17 6 0 -2.170582 7.374876 8.072485 18 6 0 -0.877306 7.027777 7.795509 19 6 0 2.820982 4.525297 11.312745 20 6 0 0.069022 6.385150 8.712403 21 6 0 -0.209776 6.269743 10.078396 22 6 0 0.686053 5.658909 10.933820 23 6 0 1.889904 5.153175 10.432334 24 6 0 2.181784 5.265536 9.070263 25 6 0 1.276009 5.876115 8.223183 26 6 0 0.193143 9.629452 2.812232 27 6 0 1.221573 9.170869 1.995446 28 6 0 1.318253 9.627098 0.694057 29 6 0 0.425108 10.532912 0.153628 30 6 0 -0.603143 11.000362 0.960308 31 6 0 -0.697118 10.542551 2.259205 32 1 0 4.028936 12.289702 4.956897 33 1 0 0.036002 12.825311 3.949081 34 1 0 0.990442 7.853038 5.328559 35 1 0 -2.085185 8.975604 4.125579 36 1 0 -2.727377 7.232337 8.982252 37 1 0 -1.128324 6.670740 10.482287 38 1 0 0.463863 5.576400 11.987641 39 1 0 3.111356 4.873636 8.683855 40 1 0 1.495455 5.957852 7.169239 41 1 0 1.937464 8.463526 2.382132 42 1 0 0.535749 10.864235 -0.867928 43 1 0 -1.327368 11.713812 0.596290 44 1 0 -0.907530 10.831619 5.209934 45 1 0 0.199413 9.921303 6.243553 46 1 0 -0.412935 6.452168 3.721825 47 1 0 -2.178832 6.518874 3.627766 48 1 0 -1.198188 7.387807 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850260 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646704 4.215436 4.784839 0.000000 5 N 5.382826 3.400841 5.619268 3.013127 0.000000 6 N 6.202808 4.663898 5.722563 3.113445 1.348698 7 N 7.487700 4.497048 5.768027 4.819962 2.185708 8 N 2.551088 5.225527 7.390169 2.792943 4.523883 9 N 9.328286 12.567927 13.213059 9.001406 10.430097 10 C 7.364997 5.124874 5.780589 4.238239 2.077108 11 C 6.296663 3.286669 5.643185 4.142645 1.342506 12 C 3.966926 2.903499 5.893536 2.414940 1.442534 13 C 3.993454 2.855922 4.869041 1.405148 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752920 3.991088 5.463539 2.909879 5.033095 16 C 1.731084 4.206652 7.104250 2.955658 4.301389 17 C 1.711817 6.243978 9.474002 4.990194 5.952134 18 C 2.538353 6.275262 8.760103 4.096680 5.467547 19 C 8.171468 11.458173 12.306798 7.973114 9.426048 20 C 3.975386 7.547051 9.487652 4.770103 6.243077 21 C 4.688071 8.632370 10.856999 6.107446 7.267972 22 C 6.059508 9.846824 11.668591 6.984092 8.201950 23 C 6.748947 10.107631 11.255391 6.765993 8.246377 24 C 6.284006 9.205119 9.942972 5.590914 7.361987 25 C 4.971931 7.896194 8.987199 4.457676 6.311175 26 C 5.204321 2.363644 3.615496 2.349790 2.869533 27 C 6.352252 3.613391 2.343397 2.640699 3.661748 28 C 7.503182 4.066421 1.344167 4.021822 4.602772 29 C 7.741322 3.611699 2.347519 4.931170 4.929023 30 C 6.834382 2.344107 3.602805 4.781377 4.367513 31 C 5.531724 1.355701 4.055130 3.669497 3.334040 32 H 8.284713 6.170087 6.161538 4.913808 3.115323 33 H 6.208080 2.657113 5.897515 4.684055 2.125843 34 H 4.137660 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360040 6.090268 3.348731 4.011036 36 H 2.442263 7.133299 10.547547 6.047198 6.851746 37 H 4.410329 8.650169 11.382823 6.624773 7.513576 38 H 6.752840 10.705404 12.721186 8.010946 9.060342 39 H 7.106808 9.641899 9.785806 5.757273 7.679459 40 H 4.915326 7.282714 7.965513 3.580348 5.776073 41 H 6.501102 4.497448 2.583663 2.248762 3.931823 42 H 8.765268 4.498087 2.587781 5.970893 5.888818 43 H 7.270608 2.557632 4.499343 5.745425 5.019592 44 H 3.696757 2.323966 6.411785 3.345491 2.051405 45 H 3.625305 3.890269 6.706596 2.568937 2.057891 46 H 4.223614 4.805383 5.409372 2.567832 5.214088 47 H 3.538171 4.576888 6.401151 3.903553 5.931368 48 H 4.648459 3.724710 4.678649 3.272339 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688511 0.000000 9 N 9.807979 12.012803 7.606753 0.000000 10 C 1.318946 1.355915 6.152884 10.864195 0.000000 11 C 2.201330 1.318749 5.760656 11.720413 2.083028 12 C 2.440486 3.587388 3.289168 9.909689 3.468228 13 C 3.197760 4.419911 2.953628 9.960093 4.223813 14 C 4.643356 5.818189 2.463186 10.008026 5.714940 15 C 5.690631 6.889107 3.133017 10.287472 6.726468 16 C 4.972335 6.463632 1.301575 8.865606 6.189592 17 C 6.464733 8.097755 2.300820 7.744351 7.717043 18 C 5.742082 7.617913 1.376355 6.843681 7.046262 19 C 8.883565 11.096309 6.464996 1.159436 9.994154 20 C 6.221882 8.289716 2.455755 5.377742 7.517198 21 C 7.231162 9.255820 3.729672 4.819526 8.484345 22 C 7.973862 10.081040 4.867853 3.501386 9.183062 23 C 7.832054 10.037436 5.070810 2.586411 9.013137 24 C 6.911515 9.155940 4.228663 3.501482 8.109326 25 C 6.047866 8.245598 2.849227 4.820530 7.316940 26 C 3.619706 4.165598 4.409662 11.309560 4.257378 27 C 3.999028 4.543971 5.166955 11.523272 4.468945 28 C 4.960918 4.962668 6.509669 12.847510 5.122903 29 C 5.548074 5.067744 7.178359 13.907609 5.570594 30 C 5.277837 4.721639 6.658254 13.739232 5.396368 31 C 4.364506 4.257591 5.336224 12.502405 4.760008 32 H 2.094568 2.144718 6.883997 10.893675 1.077452 33 H 3.224338 2.147067 6.088761 12.467165 3.140599 34 H 3.498954 5.419234 1.960033 8.142846 4.746552 35 H 5.062972 5.866217 3.314876 10.914294 6.005413 36 H 7.352418 8.954754 3.340584 7.705765 8.583106 37 H 7.627572 9.513550 4.076030 5.620160 8.860665 38 H 8.843838 10.901009 5.825755 3.483336 10.020900 39 H 7.088591 9.347242 4.861747 3.484028 8.221144 40 H 5.504761 7.690485 2.492038 5.631847 6.768260 41 H 3.953453 4.920342 4.918826 10.748135 4.542335 42 H 6.459372 5.753514 8.246825 14.915410 6.336244 43 H 6.033116 5.189927 7.413490 14.629176 6.054646 44 H 3.283957 3.899510 3.763496 10.633259 4.107162 45 H 2.619197 4.195459 2.695972 8.930522 3.815044 46 H 5.622611 7.075340 2.924508 9.531916 6.711379 47 H 6.651649 7.841271 3.442862 10.486674 7.717978 48 H 5.879070 6.795466 4.132721 11.228096 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867013 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892141 2.503747 1.499663 2.477768 17 C 7.054001 4.644579 4.772098 3.903873 4.682839 18 C 6.703059 4.263563 4.238171 3.656466 4.325929 19 C 10.730313 8.835632 8.880663 8.881281 9.192130 20 C 7.544533 5.242679 5.249535 4.912655 5.438138 21 C 8.531856 6.310366 6.508822 6.131028 6.724971 22 C 9.485894 7.381374 7.567705 7.321291 7.829320 23 C 9.564039 7.548427 7.584620 7.508224 7.869337 24 C 8.698089 6.686275 6.540802 6.558146 6.809223 25 C 7.652282 5.486125 5.286624 5.199988 5.509024 26 C 3.290243 2.527701 1.516850 2.516212 3.004203 27 C 4.024069 3.636015 2.525888 3.554997 3.567797 28 C 4.604466 4.771118 3.793533 4.696151 4.571905 29 C 4.615538 5.106205 4.334308 5.072640 5.081041 30 C 3.981940 4.383945 3.832051 4.406896 4.702362 31 C 3.265970 3.081814 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118616 6.635639 7.563233 33 H 1.077241 2.824272 3.703237 4.709222 5.898733 34 H 4.706210 2.637006 1.919493 2.478744 3.008489 35 H 4.633970 2.753437 2.157452 1.089591 2.153816 36 H 7.918476 5.584728 5.821826 4.936867 5.688526 37 H 8.708489 6.490304 6.815701 6.306893 7.008870 38 H 10.312407 8.254318 8.534755 8.253614 8.805092 39 H 9.001197 7.130213 6.869221 7.025205 7.145094 40 H 7.109488 4.979083 4.551629 4.566330 4.737947 41 H 4.533156 3.895093 2.722533 3.780232 3.653966 42 H 5.438923 6.153210 5.413663 6.115909 6.037265 43 H 4.436849 5.042088 4.676264 5.095519 5.453604 44 H 2.638813 1.086271 2.183353 2.663769 4.134485 45 H 3.272218 1.087342 2.157242 2.846673 4.213369 46 H 6.184340 4.175262 2.772263 2.157932 1.088373 47 H 6.752466 4.686071 3.498470 2.163384 1.088343 48 H 5.818625 4.236244 2.805494 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218306 0.000000 21 C 4.714147 3.014922 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446477 2.417718 25 C 4.140599 3.761381 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257517 6.734458 27 C 4.827997 7.187678 6.529844 10.533352 7.362480 28 C 6.071487 8.466739 7.874488 11.876157 8.738689 29 C 6.522989 8.911739 8.507679 12.897967 9.517529 30 C 5.829317 8.135359 7.910535 12.681642 9.046931 31 C 4.500261 6.782292 6.560241 11.425889 7.714578 32 H 7.059800 8.502730 7.734131 10.106529 8.040428 33 H 5.473838 7.181832 7.017160 11.439838 8.010369 34 H 2.469332 4.213056 3.202402 7.087680 3.801856 35 H 2.117664 4.260010 4.326821 9.773999 5.691222 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825423 2.718318 2.721996 4.570514 2.155850 38 H 6.851445 5.050076 4.634566 2.667642 3.396640 39 H 6.157559 5.876124 4.619405 2.667718 3.397246 40 H 3.756444 4.032820 2.677116 4.580161 2.144446 41 H 4.847723 7.102205 6.268090 9.800311 6.919758 42 H 7.580171 9.971501 9.579680 13.920244 10.585971 43 H 6.474828 8.685094 8.601757 13.554554 9.808967 44 H 3.044471 4.662465 4.599492 9.534978 5.743869 45 H 2.632096 3.930160 3.455485 7.854056 4.314696 46 H 2.745152 4.782149 4.140274 8.473081 5.014244 47 H 2.699051 4.526405 4.395798 9.382505 5.560960 48 H 3.427901 5.713556 5.374891 10.150493 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.999000 7.884251 6.673720 27 C 8.706284 9.618481 9.368543 8.137977 7.045785 28 C 10.083279 10.999952 10.732046 9.483129 8.411861 29 C 10.820292 11.833704 11.693545 10.504168 9.355614 30 C 10.279738 11.387014 11.407197 10.315785 9.085069 31 C 8.923796 10.050476 10.126109 9.084353 7.825464 32 H 8.968631 9.532360 9.245857 8.346895 7.705928 33 H 8.977994 10.028283 10.214264 9.379823 8.252084 34 H 5.148621 6.027089 5.843527 4.702638 3.516905 35 H 6.802563 8.064265 8.377795 7.511426 6.139610 36 H 2.909713 4.235068 5.267347 5.289226 4.294488 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285879 9.086433 8.704391 7.417407 6.422624 42 H 11.894838 12.899584 12.733650 11.524864 10.396039 43 H 10.990779 12.148260 12.253185 11.211718 9.951169 44 H 6.708167 7.877773 8.206329 7.444950 6.197140 45 H 5.311059 6.356368 6.568004 5.796227 4.630501 46 H 6.362432 7.338249 7.212585 6.061885 4.842169 47 H 6.749065 7.894653 8.044992 7.085662 5.785061 48 H 7.780554 8.868224 8.852715 7.736806 6.467264 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783548 2.376659 1.387999 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380419 32 H 5.137103 5.136010 5.710435 6.256619 6.252302 33 H 3.395679 4.310130 4.740034 4.451063 3.559735 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234967 8.256365 9.528703 9.938640 9.113833 37 H 8.326463 9.154186 10.513574 11.136010 10.473276 38 H 10.034374 10.646047 12.028433 12.830136 12.335313 39 H 8.099982 8.171432 9.468235 10.583388 10.535058 40 H 5.844670 6.096443 7.444645 8.443673 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158252 43 H 3.401015 3.862809 3.370941 2.159084 1.079825 44 H 2.899252 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360034 3.611556 4.716416 5.485146 5.324305 47 H 3.995880 4.610890 5.522437 5.912922 5.448106 48 H 2.664137 3.038788 3.795161 4.214830 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715389 0.000000 33 H 2.933282 4.152842 0.000000 34 H 4.416138 5.390229 5.247611 0.000000 35 H 2.804533 7.004057 4.398959 3.488094 0.000000 36 H 7.763943 9.350304 8.015636 5.249468 5.199871 37 H 9.099227 9.418067 9.050811 5.696306 6.829034 38 H 10.984216 10.354204 10.832739 7.057177 8.936680 39 H 9.376417 8.350461 9.752180 4.963176 8.037913 40 H 7.066489 7.169749 7.724080 2.689771 5.584950 41 H 3.358345 5.063920 5.009597 3.154517 4.414017 42 H 3.376745 6.939950 5.224859 6.904383 5.947381 43 H 2.129402 6.930839 3.786214 6.532395 4.530778 44 H 2.972311 5.153516 2.540631 3.533881 2.451019 45 H 4.130950 4.682953 3.704669 2.395968 3.255695 46 H 4.353303 7.438577 6.392977 2.552156 3.054041 47 H 4.500934 8.579361 6.691778 3.836273 2.508408 48 H 3.199532 7.594381 5.775819 3.651992 2.478164 36 37 38 39 40 36 H 0.000000 37 H 2.263287 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304230 4.943563 4.291631 0.000000 40 H 4.769029 4.285873 4.942337 2.465912 0.000000 41 H 8.175460 8.844526 10.137692 7.346907 5.421269 42 H 10.993849 12.214005 13.900792 11.565361 9.465182 43 H 9.610827 11.099780 13.062895 11.484727 9.181669 44 H 5.522414 6.720072 8.685354 7.982301 5.776402 45 H 4.826707 5.504172 7.207126 6.317707 4.271482 46 H 5.799775 6.801720 8.358197 6.287617 3.971267 47 H 5.429591 6.936216 8.818142 7.500462 5.133923 48 H 6.718153 8.072204 9.856835 7.990635 5.625340 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517324 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478449 7.181602 6.118474 1.767022 0.000000 46 H 3.371160 6.436783 6.187896 4.651741 4.332318 47 H 4.719870 6.816331 6.074719 4.766470 4.906620 48 H 3.315586 5.103889 4.705184 4.427656 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839681944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441151191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000010 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 -0.000000021 0.000005887 0.000002416 2 9 0.000002998 0.000004363 0.000002105 3 9 -0.000002775 -0.000002633 -0.000001453 4 8 -0.000000684 -0.000001767 -0.000000598 5 7 0.000004393 -0.000000979 0.000000207 6 7 0.000005232 -0.000004400 -0.000001556 7 7 0.000007830 -0.000003892 -0.000001345 8 7 -0.000001694 0.000001352 0.000000158 9 7 -0.000003704 -0.000007637 -0.000003473 10 6 0.000006079 -0.000004019 -0.000000046 11 6 0.000006535 -0.000001034 0.000000618 12 6 0.000003331 0.000000483 0.000000564 13 6 -0.000000392 0.000001244 0.000000261 14 6 -0.000000874 0.000003444 0.000000994 15 6 -0.000004349 0.000003489 0.000000982 16 6 -0.000000746 0.000003065 0.000001382 17 6 -0.000000246 0.000004257 0.000001538 18 6 -0.000001109 0.000001794 0.000000770 19 6 -0.000003243 -0.000005996 -0.000002611 20 6 -0.000001732 -0.000000142 -0.000000328 21 6 -0.000000840 0.000000002 -0.000000071 22 6 -0.000001525 -0.000001798 -0.000000916 23 6 -0.000002654 -0.000004091 -0.000001888 24 6 -0.000003617 -0.000004243 -0.000002253 25 6 -0.000002884 -0.000002457 -0.000001284 26 6 0.000000381 0.000000716 0.000000333 27 6 -0.000001306 -0.000001054 -0.000000386 28 6 -0.000001765 -0.000000626 -0.000000478 29 6 0.000000092 0.000000896 0.000000317 30 6 0.000001279 0.000002781 0.000001409 31 6 0.000001333 0.000002745 0.000001042 32 1 0.000006841 -0.000006970 -0.000001939 33 1 0.000007191 0.000001117 0.000001283 34 1 -0.000001353 -0.000001166 -0.000000689 35 1 -0.000000156 0.000004876 0.000001961 36 1 0.000000213 0.000005015 0.000002047 37 1 0.000000221 0.000001682 0.000000699 38 1 -0.000000765 -0.000001670 -0.000000710 39 1 -0.000004515 -0.000006013 -0.000002884 40 1 -0.000003588 -0.000002598 -0.000001438 41 1 -0.000002444 -0.000002325 -0.000001179 42 1 -0.000000237 0.000000994 0.000000365 43 1 0.000002428 0.000004245 0.000001947 44 1 0.000004258 0.000002471 0.000001429 45 1 0.000003284 0.000000029 0.000000355 46 1 -0.000005217 0.000001807 0.000000083 47 1 -0.000005149 0.000005238 0.000001439 48 1 -0.000004336 0.000003515 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007830 RMS 0.000002890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000673 RMS 0.000000100 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= 3.18D-12 DEPred=-2.25D-11 R=-1.41D-01 Trust test=-1.41D-01 RLast= 9.77D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00203 0.00250 0.00336 0.00349 0.00678 Eigenvalues --- 0.00850 0.01111 0.01326 0.01679 0.01770 Eigenvalues --- 0.01836 0.01879 0.01936 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02241 Eigenvalues --- 0.02251 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02550 Eigenvalues --- 0.02609 0.02674 0.03271 0.03802 0.04632 Eigenvalues --- 0.04810 0.04979 0.05382 0.05506 0.05624 Eigenvalues --- 0.05696 0.05959 0.06017 0.06573 0.06897 Eigenvalues --- 0.07531 0.08404 0.08568 0.09610 0.12739 Eigenvalues --- 0.15439 0.15676 0.15881 0.15971 0.15983 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16052 0.16135 0.16306 0.16452 0.16938 Eigenvalues --- 0.19069 0.19470 0.20507 0.22038 0.22274 Eigenvalues --- 0.22726 0.23030 0.23143 0.23583 0.23976 Eigenvalues --- 0.24124 0.24573 0.24950 0.24992 0.25064 Eigenvalues --- 0.25215 0.25473 0.25811 0.26090 0.26437 Eigenvalues --- 0.29386 0.30034 0.30902 0.31028 0.32582 Eigenvalues --- 0.33544 0.34308 0.34692 0.34945 0.35026 Eigenvalues --- 0.35096 0.35127 0.35341 0.35836 0.35949 Eigenvalues --- 0.35971 0.35996 0.36029 0.36049 0.36206 Eigenvalues --- 0.36403 0.36473 0.36646 0.36996 0.38493 Eigenvalues --- 0.38967 0.40424 0.41226 0.42230 0.42931 Eigenvalues --- 0.43448 0.44111 0.46111 0.46269 0.46874 Eigenvalues --- 0.47232 0.47538 0.47729 0.47914 0.48354 Eigenvalues --- 0.48868 0.49523 0.50199 0.52520 0.53028 Eigenvalues --- 0.53499 0.53936 0.54524 0.56184 0.60164 Eigenvalues --- 0.64722 0.67164 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.94139540D-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= 2.03101396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65534 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.546058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902688 8.103418 6.707361 2 9 0 -1.697009 11.031337 3.033309 3 9 0 2.321683 9.168295 -0.073674 4 8 0 1.177105 8.315094 4.493237 5 7 0 1.079498 11.286955 4.980481 6 7 0 2.365766 11.070356 5.323392 7 7 0 2.157540 13.025845 4.211450 8 7 0 -0.480709 7.326358 6.511798 9 7 0 3.577544 4.015304 12.028154 10 6 0 2.968081 12.140454 4.842014 11 6 0 0.976256 12.449063 4.316276 12 6 0 0.046927 10.313928 5.241097 13 6 0 0.063432 9.133617 4.239871 14 6 0 -1.258354 8.319588 4.396131 15 6 0 -1.263078 7.089969 3.487266 16 6 0 -1.428188 7.895645 5.824563 17 6 0 -2.170582 7.374875 8.072485 18 6 0 -0.877306 7.027779 7.795509 19 6 0 2.820985 4.525296 11.312738 20 6 0 0.069024 6.385152 8.712402 21 6 0 -0.209772 6.269746 10.078395 22 6 0 0.686058 5.658912 10.933818 23 6 0 1.889907 5.153175 10.432329 24 6 0 2.181784 5.265534 9.070257 25 6 0 1.276009 5.876114 8.223179 26 6 0 0.193139 9.629454 2.812231 27 6 0 1.221571 9.170872 1.995447 28 6 0 1.318250 9.627098 0.694057 29 6 0 0.425102 10.532907 0.153625 30 6 0 -0.603151 11.000355 0.960303 31 6 0 -0.697126 10.542547 2.259201 32 1 0 4.028938 12.289699 4.956953 33 1 0 0.036027 12.825299 3.949039 34 1 0 0.990443 7.853047 5.328562 35 1 0 -2.085189 8.975603 4.125580 36 1 0 -2.727377 7.232334 8.982252 37 1 0 -1.128318 6.670746 10.482288 38 1 0 0.463870 5.576404 11.987640 39 1 0 3.111354 4.873632 8.683847 40 1 0 1.495452 5.957850 7.169234 41 1 0 1.937465 8.463534 2.382137 42 1 0 0.535743 10.864227 -0.867932 43 1 0 -1.327379 11.713802 0.596283 44 1 0 -0.907535 10.831631 5.209923 45 1 0 0.199396 9.921311 6.243553 46 1 0 -0.412932 6.452171 3.721829 47 1 0 -2.178829 6.518873 3.627767 48 1 0 -1.198185 7.387806 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850261 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646705 4.215435 4.784838 0.000000 5 N 5.382827 3.400854 5.619272 3.013120 0.000000 6 N 6.202797 4.663918 5.722595 3.113446 1.348698 7 N 7.487707 4.497068 5.768008 4.819941 2.185708 8 N 2.551088 5.225528 7.390167 2.792944 4.523881 9 N 9.328285 12.567929 13.213052 9.001404 10.430092 10 C 7.364992 5.124901 5.780618 4.238234 2.077108 11 C 6.296675 3.286684 5.643161 4.142626 1.342506 12 C 3.966927 2.903500 5.893536 2.414940 1.442534 13 C 3.993455 2.855921 4.869041 1.405148 2.493544 14 C 2.844705 3.066478 5.789311 2.437398 3.822602 15 C 3.752921 3.991085 5.463537 2.909880 5.033095 16 C 1.731084 4.206653 7.104249 2.955659 4.301389 17 C 1.711817 6.243980 9.474002 4.990195 5.952133 18 C 2.538353 6.275264 8.760101 4.096680 5.467544 19 C 8.171468 11.458176 12.306792 7.973112 9.426043 20 C 3.975386 7.547053 9.487649 4.770102 6.243073 21 C 4.688071 8.632372 10.856995 6.107444 7.267966 22 C 6.059508 9.846827 11.668586 6.984090 8.201944 23 C 6.748947 10.107633 11.255386 6.765991 8.246372 24 C 6.284005 9.205121 9.942967 5.590913 7.361984 25 C 4.971930 7.896196 8.987194 4.457676 6.311173 26 C 5.204322 2.363644 3.615496 2.349790 2.869538 27 C 6.352252 3.613391 2.343398 2.640698 3.661751 28 C 7.503183 4.066421 1.344167 4.021821 4.602778 29 C 7.741322 3.611699 2.347519 4.931170 4.929033 30 C 6.834383 2.344107 3.602805 4.781376 4.367526 31 C 5.531725 1.355701 4.055130 3.669497 3.334052 32 H 8.284703 6.170117 6.161581 4.913804 3.115324 33 H 6.208104 2.657117 5.897467 4.684033 2.125843 34 H 4.137662 4.753116 5.717187 0.972676 3.452653 35 H 2.845103 2.360039 6.090269 3.348731 4.011041 36 H 2.442263 7.133303 10.547547 6.047198 6.851746 37 H 4.410330 8.650170 11.382819 6.624771 7.513568 38 H 6.752840 10.705407 12.721180 8.010943 9.060334 39 H 7.106807 9.641901 9.785800 5.757273 7.679457 40 H 4.915325 7.282716 7.965509 3.580350 5.776073 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970892 5.888829 43 H 7.270609 2.557632 4.499343 5.745424 5.019607 44 H 3.696769 2.323962 6.411780 3.345493 2.051406 45 H 3.625297 3.890267 6.706600 2.568940 2.057890 46 H 4.223613 4.805380 5.409370 2.567833 5.214085 47 H 3.538171 4.576884 6.401149 3.903554 5.931369 48 H 4.648461 3.724707 4.678646 3.272340 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688505 0.000000 9 N 9.807956 12.012789 7.606752 0.000000 10 C 1.318946 1.355915 6.152873 10.864166 0.000000 11 C 2.201330 1.318749 5.760656 11.720411 2.083029 12 C 2.440485 3.587388 3.289172 9.909695 3.468228 13 C 3.197768 4.419902 2.953629 9.960093 4.223818 14 C 4.643359 5.818186 2.463186 10.008024 5.714944 15 C 5.690637 6.889100 3.133014 10.287466 6.726474 16 C 4.972328 6.463631 1.301575 8.865604 6.189587 17 C 6.464715 8.097759 2.300820 7.744351 7.717030 18 C 5.742064 7.617910 1.376355 6.843681 7.046245 19 C 8.883541 11.096296 6.464995 1.159436 9.994125 20 C 6.221861 8.289709 2.455755 5.377741 7.517176 21 C 7.231134 9.255813 3.729671 4.819526 8.484317 22 C 7.973833 10.081031 4.867852 3.501386 9.183032 23 C 7.832031 10.037424 5.070809 2.586411 9.013109 24 C 6.911498 9.155928 4.228661 3.501481 8.109305 25 C 6.047850 8.245588 2.849226 4.820530 7.316922 26 C 3.619729 4.165592 4.409662 11.309558 4.257399 27 C 3.999055 4.543954 5.166954 11.523267 4.468966 28 C 4.960950 4.962655 6.509667 12.847505 5.122934 29 C 5.548110 5.067743 7.178358 13.907605 5.570632 30 C 5.277870 4.721650 6.658254 13.739231 5.396407 31 C 4.364534 4.257600 5.336224 12.502405 4.760039 32 H 2.094568 2.144718 6.883982 10.893633 1.077452 33 H 3.224338 2.147066 6.088769 12.467175 3.140598 34 H 3.498945 5.419215 1.960035 8.142843 4.746539 35 H 5.062977 5.866223 3.314876 10.914292 6.005422 36 H 7.352399 8.954760 3.340584 7.705765 8.583091 37 H 7.627542 9.513545 4.076029 5.620161 8.860636 38 H 8.843806 10.901001 5.825754 3.483337 10.020868 39 H 7.088579 9.347228 4.861746 3.484027 8.221126 40 H 5.504753 7.690475 2.492037 5.631846 6.768248 41 H 3.953473 4.920315 4.918825 10.748128 4.542346 42 H 6.459409 5.753515 8.246824 14.915406 6.336285 43 H 6.033150 5.189947 7.413490 14.629176 6.054688 44 H 3.283955 3.899514 3.763508 10.633273 4.107162 45 H 2.619190 4.195461 2.695974 8.930532 3.815039 46 H 5.622615 7.075326 2.924504 9.531907 6.711380 47 H 6.651652 7.841266 3.442859 10.486667 7.717982 48 H 5.879083 6.795459 4.132719 11.228088 6.760479 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365621 2.892143 2.503748 1.499663 2.477768 17 C 7.054011 4.644582 4.772099 3.903873 4.682838 18 C 6.703064 4.263567 4.238172 3.656465 4.325927 19 C 10.730312 8.835638 8.880663 8.881279 9.192124 20 C 7.544535 5.242683 5.249535 4.912654 5.438134 21 C 8.531859 6.310369 6.508821 6.131028 6.724968 22 C 9.485896 7.381378 7.567705 7.321290 7.829316 23 C 9.564039 7.548433 7.584620 7.508223 7.869332 24 C 8.698087 6.686282 6.540803 6.558144 6.809217 25 C 7.652280 5.486133 5.286626 5.199986 5.509018 26 C 3.290230 2.527701 1.516850 2.516212 3.004201 27 C 4.024047 3.636015 2.525888 3.554996 3.567796 28 C 4.604446 4.771119 3.793533 4.696150 4.571903 29 C 4.615527 5.106206 4.334308 5.072639 5.081038 30 C 3.981938 4.383946 3.832051 4.406894 4.702358 31 C 3.265971 3.081815 2.546878 3.134166 3.707930 32 H 3.123257 4.454303 5.118623 6.635643 7.563240 33 H 1.077241 2.824273 3.703222 4.709220 5.898722 34 H 4.706196 2.637007 1.919494 2.478745 3.008491 35 H 4.633975 2.753436 2.157452 1.089591 2.153817 36 H 7.918490 5.584732 5.821827 4.936867 5.688525 37 H 8.708494 6.490305 6.815700 6.306893 7.008869 38 H 10.312410 8.254321 8.534755 8.253613 8.805089 39 H 9.001193 7.130222 6.869223 7.025203 7.145087 40 H 7.109485 4.979092 4.551631 4.566328 4.737939 41 H 4.533129 3.895093 2.722533 3.780232 3.653966 42 H 5.438913 6.153211 5.413662 6.115908 6.037262 43 H 4.436856 5.042089 4.676264 5.095517 5.453599 44 H 2.638818 1.086271 2.183353 2.663774 4.134488 45 H 3.272222 1.087342 2.157241 2.846668 4.213365 46 H 6.184328 4.175262 2.772263 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236244 2.805494 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191977 5.722554 10.257516 6.734457 27 C 4.827997 7.187677 6.529843 10.533348 7.362478 28 C 6.071486 8.466739 7.874487 11.876152 8.738686 29 C 6.522988 8.911740 8.507678 12.897964 9.517528 30 C 5.829317 8.135360 7.910535 12.681641 9.046931 31 C 4.500261 6.782293 6.560241 11.425890 7.714579 32 H 7.059793 8.502710 7.734108 10.106488 8.040397 33 H 5.473848 7.181857 7.017176 11.439848 8.010382 34 H 2.469334 4.213057 3.202402 7.087678 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718319 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847723 7.102204 6.268088 9.800305 6.919754 42 H 7.580171 9.971501 9.579679 13.920241 10.585969 43 H 6.474828 8.685095 8.601757 13.554555 9.808967 44 H 3.044482 4.662479 4.599506 9.534992 5.743883 45 H 2.632092 3.930156 3.455486 7.854066 4.314700 46 H 2.745151 4.782147 4.140270 8.473073 5.014239 47 H 2.699050 4.526403 4.395795 9.382498 5.560956 48 H 3.427901 5.713556 5.374889 10.150487 6.474976 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053637 8.998999 7.884250 6.673719 27 C 8.706281 9.618477 9.368540 8.137973 7.045782 28 C 10.083276 10.999949 10.732042 9.483125 8.411858 29 C 10.820290 11.833701 11.693542 10.504165 9.355612 30 C 10.279738 11.387013 11.407196 10.315784 9.085068 31 C 8.923796 10.050476 10.126109 9.084353 7.825465 32 H 8.968593 9.532318 9.245819 8.346864 7.705902 33 H 8.978012 10.028299 10.214275 9.379830 8.252091 34 H 5.148619 6.027087 5.843525 4.702638 3.516905 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909714 4.235068 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285875 9.086428 8.704386 7.417402 6.422620 42 H 11.894836 12.899581 12.733647 11.524861 10.396036 43 H 10.990779 12.148261 12.253185 11.211718 9.951169 44 H 6.708180 7.877787 8.206343 7.444965 6.197154 45 H 5.311060 6.356372 6.568013 5.796238 4.630511 46 H 6.362428 7.338244 7.212577 6.061876 4.842160 47 H 6.749062 7.894649 8.044986 7.085654 5.785054 48 H 7.780551 8.868220 8.852709 7.736799 6.467258 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137128 5.136040 5.710478 6.256669 6.252349 33 H 3.395651 4.310090 4.739989 4.451023 3.559707 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234968 8.256365 9.528703 9.938641 9.113835 37 H 8.326462 9.154183 10.513571 11.136008 10.473276 38 H 10.034373 10.646043 12.028429 12.830134 12.335313 39 H 8.099981 8.171429 9.468231 10.583385 10.535057 40 H 5.844670 6.096441 7.444642 8.443671 8.269330 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198103 5.176685 5.237491 4.263847 45 H 3.443717 4.433328 5.668801 6.124722 5.451711 46 H 3.360032 3.611555 4.716413 5.485143 5.324302 47 H 3.995879 4.610888 5.522434 5.912918 5.448101 48 H 2.664136 3.038786 3.795158 4.214826 3.949796 31 32 33 34 35 31 C 0.000000 32 H 5.715425 0.000000 33 H 2.933261 4.152842 0.000000 34 H 4.416138 5.390215 5.247598 0.000000 35 H 2.804532 7.004067 4.398964 3.488095 0.000000 36 H 7.763946 9.350281 8.015666 5.249469 5.199871 37 H 9.099227 9.418027 9.050832 5.696304 6.829034 38 H 10.984217 10.354158 10.832758 7.057174 8.936680 39 H 9.376417 8.350434 9.752182 4.963176 8.037912 40 H 7.066489 7.169732 7.724082 2.689774 5.584949 41 H 3.358345 5.063939 5.009556 3.154515 4.414018 42 H 3.376745 6.940005 5.224819 6.904382 5.947381 43 H 2.129402 6.930889 3.786195 6.532395 4.530777 44 H 2.972306 5.153515 2.540641 3.533887 2.451022 45 H 4.130950 4.682946 3.704677 2.395971 3.255688 46 H 4.353300 7.438580 6.392961 2.552157 3.054041 47 H 4.500930 8.579367 6.691772 3.836275 2.508407 48 H 3.199528 7.594396 5.775801 3.651993 2.478166 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844521 10.137687 7.346902 5.421266 42 H 10.993850 12.214003 13.900790 11.565357 9.465179 43 H 9.610829 11.099780 13.062895 11.484727 9.181669 44 H 5.522430 6.720084 8.685367 7.982316 5.776416 45 H 4.826704 5.504168 7.207128 6.317721 4.271495 46 H 5.799773 6.801717 8.358192 6.287607 3.971257 47 H 5.429589 6.936216 8.818139 7.500453 5.133914 48 H 6.718153 8.072203 9.856832 7.990627 5.625332 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246954 4.715949 0.000000 45 H 4.478452 7.181604 6.118474 1.767023 0.000000 46 H 3.371160 6.436779 6.187892 4.651744 4.332317 47 H 4.719870 6.816327 6.074714 4.766475 4.906615 48 H 3.315586 5.103885 4.705179 4.427657 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838321249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439790540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000006 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2483 556. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000086 0.000005883 0.000002352 2 9 0.000002932 0.000004462 0.000002063 3 9 -0.000002872 -0.000002589 -0.000001356 4 8 -0.000000986 -0.000001493 -0.000000572 5 7 0.000004768 -0.000001148 0.000000050 6 7 0.000004997 -0.000003624 -0.000000115 7 7 0.000007339 -0.000002624 0.000000907 8 7 -0.000001566 0.000001476 0.000000291 9 7 -0.000003753 -0.000007576 -0.000003458 10 6 0.000006426 -0.000005521 -0.000002608 11 6 0.000006889 -0.000001252 -0.000000400 12 6 0.000003241 0.000000359 0.000000610 13 6 -0.000000027 0.000000877 0.000000348 14 6 -0.000001053 0.000003327 0.000001130 15 6 -0.000004229 0.000003498 0.000000940 16 6 -0.000000802 0.000003138 0.000001211 17 6 -0.000000267 0.000004296 0.000001620 18 6 -0.000001124 0.000001645 0.000000570 19 6 -0.000003085 -0.000006138 -0.000002563 20 6 -0.000001671 -0.000000212 -0.000000265 21 6 -0.000000852 0.000000025 -0.000000115 22 6 -0.000001450 -0.000001837 -0.000000880 23 6 -0.000002780 -0.000004019 -0.000001917 24 6 -0.000003536 -0.000004286 -0.000002193 25 6 -0.000002971 -0.000002386 -0.000001292 26 6 0.000000261 0.000000761 0.000000386 27 6 -0.000001212 -0.000001002 -0.000000599 28 6 -0.000001620 -0.000000698 -0.000000491 29 6 -0.000000033 0.000000912 0.000000392 30 6 0.000001397 0.000002776 0.000001210 31 6 0.000001335 0.000002821 0.000001064 32 1 0.000006771 -0.000006932 -0.000001879 33 1 0.000007089 0.000000953 0.000001219 34 1 -0.000001448 -0.000001157 -0.000000666 35 1 -0.000000138 0.000004895 0.000001906 36 1 0.000000190 0.000005075 0.000002024 37 1 0.000000222 0.000001675 0.000000683 38 1 -0.000000739 -0.000001685 -0.000000721 39 1 -0.000004533 -0.000006006 -0.000002855 40 1 -0.000003615 -0.000002592 -0.000001409 41 1 -0.000002433 -0.000002362 -0.000001199 42 1 -0.000000254 0.000000998 0.000000392 43 1 0.000002459 0.000004228 0.000001955 44 1 0.000004180 0.000002416 0.000001414 45 1 0.000003276 0.000000075 0.000000426 46 1 -0.000005239 0.000001801 0.000000099 47 1 -0.000005186 0.000005203 0.000001429 48 1 -0.000004384 0.000003564 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007576 RMS 0.000002890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000781 RMS 0.000000099 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= 8.19D-12 DEPred=-2.55D-11 R=-3.21D-01 Trust test=-3.21D-01 RLast= 6.79D-05 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00249 0.00328 0.00348 0.00691 Eigenvalues --- 0.00848 0.01115 0.01319 0.01682 0.01772 Eigenvalues --- 0.01838 0.01886 0.01938 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02242 Eigenvalues --- 0.02250 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02298 0.02308 0.02316 0.02321 0.02552 Eigenvalues --- 0.02616 0.02712 0.03474 0.03843 0.04641 Eigenvalues --- 0.04825 0.04983 0.05398 0.05501 0.05626 Eigenvalues --- 0.05696 0.05974 0.06061 0.06594 0.06980 Eigenvalues --- 0.07528 0.08388 0.08562 0.09621 0.12753 Eigenvalues --- 0.15527 0.15684 0.15882 0.15968 0.15983 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16054 0.16135 0.16295 0.16503 0.16942 Eigenvalues --- 0.19086 0.19440 0.20563 0.22039 0.22274 Eigenvalues --- 0.22754 0.23037 0.23119 0.23585 0.23980 Eigenvalues --- 0.24117 0.24574 0.24952 0.24994 0.25068 Eigenvalues --- 0.25223 0.25475 0.25813 0.26104 0.26398 Eigenvalues --- 0.29413 0.30014 0.30812 0.31083 0.32692 Eigenvalues --- 0.33563 0.34292 0.34696 0.34949 0.35025 Eigenvalues --- 0.35099 0.35146 0.35350 0.35838 0.35949 Eigenvalues --- 0.35973 0.35995 0.36030 0.36054 0.36213 Eigenvalues --- 0.36404 0.36474 0.36652 0.37013 0.38507 Eigenvalues --- 0.38973 0.40331 0.41234 0.42237 0.42930 Eigenvalues --- 0.43396 0.44168 0.46109 0.46271 0.46882 Eigenvalues --- 0.47249 0.47554 0.47780 0.47942 0.48405 Eigenvalues --- 0.48866 0.49613 0.50209 0.52603 0.53096 Eigenvalues --- 0.53585 0.53974 0.54511 0.56150 0.60168 Eigenvalues --- 0.64637 0.67183 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.44872460D-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: 0.42230 0.57770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 -0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 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D98 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 -0.00000 0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 0.00000 0.00113 D109 3.14125 0.00000 -0.00000 0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 -0.00000 -0.00000 0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.620114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902688 8.103417 6.707359 2 9 0 -1.697002 11.031341 3.033316 3 9 0 2.321681 9.168298 -0.073677 4 8 0 1.177105 8.315085 4.493232 5 7 0 1.079501 11.286950 4.980479 6 7 0 2.365773 11.070348 5.323370 7 7 0 2.157530 13.025850 4.211454 8 7 0 -0.480709 7.326355 6.511797 9 7 0 3.577542 4.015314 12.028162 10 6 0 2.968081 12.140450 4.841992 11 6 0 0.976248 12.449065 4.316288 12 6 0 0.046933 10.313920 5.241099 13 6 0 0.063434 9.133612 4.239870 14 6 0 -1.258354 8.319585 4.396129 15 6 0 -1.263081 7.089967 3.487264 16 6 0 -1.428188 7.895642 5.824561 17 6 0 -2.170583 7.374875 8.072484 18 6 0 -0.877307 7.027777 7.795508 19 6 0 2.820984 4.525303 11.312744 20 6 0 0.069022 6.385151 8.712402 21 6 0 -0.209778 6.269742 10.078394 22 6 0 0.686053 5.658910 10.933819 23 6 0 1.889906 5.153179 10.432333 24 6 0 2.181786 5.265542 9.070263 25 6 0 1.276011 5.876120 8.223183 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221571 9.170871 1.995445 28 6 0 1.318250 9.627100 0.694056 29 6 0 0.425105 10.532915 0.153628 30 6 0 -0.603147 11.000363 0.960308 31 6 0 -0.697122 10.542551 2.259205 32 1 0 4.028940 12.289694 4.956917 33 1 0 0.036014 12.825306 3.949068 34 1 0 0.990443 7.853039 5.328557 35 1 0 -2.085187 8.975602 4.125579 36 1 0 -2.727378 7.232335 8.982251 37 1 0 -1.128326 6.670736 10.482285 38 1 0 0.463862 5.576399 11.987640 39 1 0 3.111359 4.873646 8.683855 40 1 0 1.495457 5.957858 7.169238 41 1 0 1.937463 8.463529 2.382131 42 1 0 0.535745 10.864237 -0.867928 43 1 0 -1.327372 11.713813 0.596291 44 1 0 -0.907530 10.831621 5.209933 45 1 0 0.199410 9.921300 6.243553 46 1 0 -0.412937 6.452166 3.721828 47 1 0 -2.178834 6.518875 3.627763 48 1 0 -1.198185 7.387805 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646706 4.215435 4.784839 0.000000 5 N 5.382827 3.400846 5.619270 3.013124 0.000000 6 N 6.202805 4.663905 5.722574 3.113444 1.348698 7 N 7.487703 4.497054 5.768015 4.819952 2.185708 8 N 2.551088 5.225526 7.390170 2.792945 4.523881 9 N 9.328286 12.567924 13.213059 9.001406 10.430088 10 C 7.364996 5.124884 5.780598 4.238236 2.077108 11 C 6.296668 3.286674 5.643174 4.142637 1.342506 12 C 3.966927 2.903500 5.893536 2.414940 1.442534 13 C 3.993455 2.855921 4.869042 1.405148 2.493544 14 C 2.844705 3.066479 5.789312 2.437398 3.822601 15 C 3.752920 3.991088 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301389 17 C 1.711817 6.243977 9.474003 4.990196 5.952132 18 C 2.538353 6.275261 8.760104 4.096681 5.467544 19 C 8.171468 11.458171 12.306799 7.973113 9.426040 20 C 3.975386 7.547049 9.487653 4.770104 6.243072 21 C 4.688071 8.632369 10.857001 6.107447 7.267968 22 C 6.059508 9.846823 11.668593 6.984093 8.201945 23 C 6.748947 10.107629 11.255392 6.765992 8.246370 24 C 6.284005 9.205116 9.942973 5.590913 7.361978 25 C 4.971931 7.896191 8.987199 4.457675 6.311167 26 C 5.204322 2.363644 3.615496 2.349790 2.869535 27 C 6.352252 3.613391 2.343398 2.640698 3.661749 28 C 7.503183 4.066421 1.344167 4.021821 4.602774 29 C 7.741322 3.611699 2.347519 4.931170 4.929026 30 C 6.834382 2.344107 3.602805 4.781377 4.367517 31 C 5.531724 1.355701 4.055130 3.669497 3.334044 32 H 8.284710 6.170098 6.161552 4.913805 3.115324 33 H 6.208090 2.657115 5.897496 4.684047 2.125843 34 H 4.137663 4.753115 5.717188 0.972676 3.452657 35 H 2.845102 2.360040 6.090268 3.348731 4.011039 36 H 2.442263 7.133299 10.547548 6.047200 6.851745 37 H 4.410329 8.650168 11.382825 6.624776 7.513575 38 H 6.752840 10.705403 12.721187 8.010947 9.060338 39 H 7.106808 9.641896 9.785806 5.757271 7.679448 40 H 4.915327 7.282711 7.965513 3.580346 5.776063 41 H 6.501103 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888822 43 H 7.270607 2.557632 4.499343 5.745425 5.019597 44 H 3.696760 2.323966 6.411784 3.345492 2.051406 45 H 3.625304 3.890269 6.706596 2.568937 2.057891 46 H 4.223611 4.805384 5.409377 2.567833 5.214088 47 H 3.538171 4.576886 6.401151 3.903554 5.931368 48 H 4.648461 3.724712 4.678647 3.272336 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688507 0.000000 9 N 9.807963 12.012790 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864176 0.000000 11 C 2.201330 1.318749 5.760654 11.720405 2.083029 12 C 2.440485 3.587388 3.289168 9.909686 3.468228 13 C 3.197763 4.419906 2.953629 9.960092 4.223814 14 C 4.643357 5.818187 2.463186 10.008025 5.714941 15 C 5.690633 6.889103 3.133016 10.287472 6.726470 16 C 4.972333 6.463631 1.301575 8.865605 6.189590 17 C 6.464726 8.097755 2.300820 7.744352 7.717037 18 C 5.742074 7.617910 1.376355 6.843681 7.046254 19 C 8.883549 11.096297 6.464996 1.159436 9.994135 20 C 6.221871 8.289710 2.455755 5.377742 7.517186 21 C 7.231151 9.255816 3.729672 4.819526 8.484334 22 C 7.973849 10.081034 4.867852 3.501386 9.183048 23 C 7.832039 10.037425 5.070810 2.586412 9.013120 24 C 6.911500 9.155926 4.228662 3.501482 8.109309 25 C 6.047851 8.245586 2.849226 4.820530 7.316925 26 C 3.619714 4.165593 4.409662 11.309559 4.257385 27 C 3.999037 4.543961 5.166956 11.523272 4.468952 28 C 4.960929 4.962659 6.509669 12.847510 5.122913 29 C 5.548086 5.067739 7.178359 13.907608 5.570607 30 C 5.277849 4.721640 6.658254 13.739231 5.396382 31 C 4.364516 4.257592 5.336224 12.502404 4.760019 32 H 2.094568 2.144718 6.883990 10.893651 1.077452 33 H 3.224338 2.147066 6.088763 12.467162 3.140598 34 H 3.498949 5.419224 1.960036 8.142845 4.746546 35 H 5.062974 5.866219 3.314876 10.914293 6.005417 36 H 7.352410 8.954755 3.340584 7.705765 8.583099 37 H 7.627563 9.513551 4.076030 5.620160 8.860657 38 H 8.843825 10.901005 5.825755 3.483337 10.020887 39 H 7.088574 9.347224 4.861747 3.484028 8.221124 40 H 5.504746 7.690471 2.492037 5.631846 6.768245 41 H 3.953459 4.920328 4.918828 10.748134 4.542338 42 H 6.459385 5.753510 8.246826 14.915409 6.336258 43 H 6.033129 5.189932 7.413490 14.629174 6.054661 44 H 3.283957 3.899512 3.763497 10.633257 4.107162 45 H 2.619194 4.195461 2.695970 8.930518 3.815041 46 H 5.622613 7.075335 2.924505 9.531913 6.711381 47 H 6.651650 7.841268 3.442863 10.486677 7.717979 48 H 5.879073 6.795461 4.132720 11.228093 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503747 1.499663 2.477768 17 C 7.054004 4.644579 4.772098 3.903873 4.682839 18 C 6.703059 4.263562 4.238171 3.656466 4.325929 19 C 10.730306 8.835628 8.880662 8.881281 9.192129 20 C 7.544530 5.242677 5.249535 4.912655 5.438137 21 C 8.531856 6.310365 6.508822 6.131028 6.724970 22 C 9.485892 7.381372 7.567705 7.321291 7.829319 23 C 9.564033 7.548424 7.584619 7.508224 7.869337 24 C 8.698080 6.686270 6.540801 6.558145 6.809223 25 C 7.652274 5.486122 5.286623 5.199987 5.509024 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024059 3.636015 2.525889 3.554997 3.567798 28 C 4.604456 4.771118 3.793533 4.696151 4.571906 29 C 4.615531 5.106206 4.334308 5.072640 5.081042 30 C 3.981937 4.383945 3.832051 4.406896 4.702362 31 C 3.265969 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118618 6.635640 7.563235 33 H 1.077240 2.824274 3.703232 4.709222 5.898731 34 H 4.706203 2.637005 1.919493 2.478744 3.008489 35 H 4.633972 2.753437 2.157452 1.089591 2.153816 36 H 7.918480 5.584728 5.821826 4.936867 5.688526 37 H 8.708493 6.490305 6.815703 6.306893 7.008869 38 H 10.312406 8.254318 8.534756 8.253614 8.805091 39 H 9.001185 7.130208 6.869219 7.025204 7.145094 40 H 7.109477 4.979078 4.551626 4.566329 4.737947 41 H 4.533144 3.895093 2.722534 3.780232 3.653967 42 H 5.438917 6.153210 5.413662 6.115909 6.037267 43 H 4.436850 5.042088 4.676264 5.095519 5.453605 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184337 4.175262 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257516 6.734458 27 C 4.827998 7.187678 6.529845 10.533352 7.362481 28 C 6.071487 8.466740 7.874489 11.876157 8.738689 29 C 6.522989 8.911740 8.507679 12.897966 9.517529 30 C 5.829317 8.135359 7.910535 12.681641 9.046931 31 C 4.500261 6.782291 6.560240 11.425888 7.714578 32 H 7.059797 8.502722 7.734121 10.106506 8.040413 33 H 5.473842 7.181841 7.017164 11.439836 8.010370 34 H 2.469334 4.213058 3.202404 7.087680 3.801857 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144446 41 H 4.847724 7.102206 6.268091 9.800311 6.919759 42 H 7.580172 9.971501 9.579680 13.920244 10.585971 43 H 6.474828 8.685093 8.601756 13.554553 9.808966 44 H 3.044474 4.662467 4.599494 9.534976 5.743870 45 H 2.632094 3.930158 3.455483 7.854053 4.314692 46 H 2.745150 4.782146 4.140271 8.473079 5.014241 47 H 2.699052 4.526406 4.395799 9.382508 5.560962 48 H 3.427902 5.713557 5.374891 10.150491 6.474978 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998999 7.884249 6.673718 27 C 8.706284 9.618481 9.368543 8.137976 7.045784 28 C 10.083280 10.999953 10.732046 9.483128 8.411860 29 C 10.820292 11.833704 11.693545 10.504167 9.355614 30 C 10.279738 11.387013 11.407196 10.315783 9.085067 31 C 8.923796 10.050475 10.126108 9.084351 7.825463 32 H 8.968616 9.532342 9.245836 8.346873 7.705909 33 H 8.978000 10.028286 10.214263 9.379819 8.252081 34 H 5.148622 6.027090 5.843526 4.702637 3.516904 35 H 6.802562 8.064264 8.377794 7.511425 6.139609 36 H 2.909712 4.235067 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285881 9.086434 8.704391 7.417406 6.422624 42 H 11.894838 12.899584 12.733650 11.524863 10.396038 43 H 10.990778 12.148260 12.253184 11.211716 9.951168 44 H 6.708168 7.877774 8.206327 7.444948 6.197138 45 H 5.311057 6.356366 6.568001 5.796222 4.630496 46 H 6.362428 7.338246 7.212582 6.061883 4.842166 47 H 6.749066 7.894654 8.044995 7.085665 5.785064 48 H 7.780552 8.868222 8.852713 7.736803 6.467262 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380419 32 H 5.137112 5.136020 5.710449 6.256636 6.252318 33 H 3.395669 4.310114 4.740016 4.451047 3.559723 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234967 8.256366 9.528703 9.938640 9.113833 37 H 8.326465 9.154188 10.513575 11.136011 10.473277 38 H 10.034374 10.646047 12.028433 12.830137 12.335313 39 H 8.099980 8.171431 9.468235 10.583387 10.535056 40 H 5.844668 6.096442 7.444644 8.443672 8.269329 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360037 3.611561 4.716420 5.485151 5.324309 47 H 3.995880 4.610889 5.522436 5.912921 5.448104 48 H 2.664137 3.038786 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715402 0.000000 33 H 2.933275 4.152842 0.000000 34 H 4.416138 5.390222 5.247606 0.000000 35 H 2.804533 7.004061 4.398962 3.488095 0.000000 36 H 7.763943 9.350295 8.015646 5.249470 5.199871 37 H 9.099227 9.418056 9.050820 5.696309 6.829034 38 H 10.984216 10.354186 10.832744 7.057178 8.936680 39 H 9.376414 8.350437 9.752172 4.963174 8.037912 40 H 7.066487 7.169731 7.724073 2.689769 5.584949 41 H 3.358345 5.063925 5.009581 3.154516 4.414017 42 H 3.376745 6.939968 5.224842 6.904383 5.947381 43 H 2.129402 6.930857 3.786206 6.532395 4.530778 44 H 2.972311 5.153516 2.540637 3.533882 2.451021 45 H 4.130950 4.682950 3.704673 2.395967 3.255694 46 H 4.353306 7.438579 6.392974 2.552156 3.054041 47 H 4.500932 8.579362 6.691776 3.836275 2.508406 48 H 3.199533 7.594384 5.775814 3.651990 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175461 8.844528 10.137693 7.346906 5.421269 42 H 10.993849 12.214005 13.900793 11.565360 9.465181 43 H 9.610826 11.099780 13.062894 11.484725 9.181667 44 H 5.522417 6.720075 8.685355 7.982298 5.776399 45 H 4.826706 5.504172 7.207125 6.317701 4.271476 46 H 5.799772 6.801716 8.358194 6.287616 3.971266 47 H 5.429592 6.936217 8.818143 7.500466 5.133927 48 H 6.718154 8.072204 9.856833 7.990633 5.625338 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371165 6.436787 6.187899 4.651743 4.332316 47 H 4.719871 6.816330 6.074717 4.766472 4.906618 48 H 3.315583 5.103890 4.705186 4.427658 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840493390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441962622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000004 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3307 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3258. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000089 0.000005886 0.000002358 2 9 0.000002993 0.000004381 0.000002056 3 9 -0.000002853 -0.000002595 -0.000001377 4 8 -0.000001009 -0.000001519 -0.000000642 5 7 0.000004758 -0.000001260 0.000000113 6 7 0.000004740 -0.000003826 -0.000000860 7 7 0.000007649 -0.000003105 -0.000000255 8 7 -0.000001496 0.000001360 0.000000312 9 7 -0.000003687 -0.000007623 -0.000003416 10 6 0.000006414 -0.000004892 -0.000001345 11 6 0.000006669 -0.000001240 0.000000280 12 6 0.000003376 0.000000627 0.000000611 13 6 0.000000022 0.000000910 0.000000305 14 6 -0.000001056 0.000003347 0.000001073 15 6 -0.000004251 0.000003478 0.000000892 16 6 -0.000000903 0.000003243 0.000001213 17 6 -0.000000249 0.000004242 0.000001597 18 6 -0.000001137 0.000001758 0.000000626 19 6 -0.000003270 -0.000006021 -0.000002709 20 6 -0.000001676 -0.000000203 -0.000000272 21 6 -0.000000841 0.000000033 -0.000000084 22 6 -0.000001426 -0.000001849 -0.000000880 23 6 -0.000002704 -0.000004061 -0.000001883 24 6 -0.000003531 -0.000004294 -0.000002145 25 6 -0.000002963 -0.000002418 -0.000001294 26 6 0.000000200 0.000000808 0.000000307 27 6 -0.000001384 -0.000000951 -0.000000423 28 6 -0.000001508 -0.000000773 -0.000000521 29 6 -0.000000077 0.000000963 0.000000353 30 6 0.000001298 0.000002786 0.000001349 31 6 0.000001461 0.000002675 0.000001154 32 1 0.000006813 -0.000006933 -0.000001908 33 1 0.000007098 0.000000983 0.000001178 34 1 -0.000001392 -0.000001189 -0.000000649 35 1 -0.000000132 0.000004885 0.000001913 36 1 0.000000182 0.000005048 0.000002006 37 1 0.000000221 0.000001683 0.000000681 38 1 -0.000000747 -0.000001676 -0.000000736 39 1 -0.000004542 -0.000006008 -0.000002867 40 1 -0.000003613 -0.000002596 -0.000001423 41 1 -0.000002416 -0.000002365 -0.000001201 42 1 -0.000000244 0.000001003 0.000000350 43 1 0.000002454 0.000004235 0.000001932 44 1 0.000004225 0.000002415 0.000001424 45 1 0.000003233 0.000000082 0.000000393 46 1 -0.000005228 0.000001802 0.000000102 47 1 -0.000005177 0.000005206 0.000001434 48 1 -0.000004388 0.000003562 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007649 RMS 0.000002882 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 0.000000026 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= -1.73D-11 DEPred=-2.62D-11 R= 6.60D-01 Trust test= 6.60D-01 RLast= 4.15D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00246 0.00325 0.00346 0.00690 Eigenvalues --- 0.00849 0.01111 0.01317 0.01680 0.01765 Eigenvalues --- 0.01834 0.01880 0.01937 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02242 Eigenvalues --- 0.02249 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02321 0.02552 Eigenvalues --- 0.02621 0.02685 0.03365 0.03812 0.04648 Eigenvalues --- 0.04818 0.04972 0.05381 0.05495 0.05624 Eigenvalues --- 0.05696 0.05971 0.06029 0.06585 0.06857 Eigenvalues --- 0.07530 0.08340 0.08552 0.09618 0.12742 Eigenvalues --- 0.15482 0.15676 0.15882 0.15959 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16056 0.16135 0.16280 0.16443 0.16947 Eigenvalues --- 0.19073 0.19419 0.20549 0.22041 0.22251 Eigenvalues --- 0.22751 0.23038 0.23073 0.23586 0.23979 Eigenvalues --- 0.24105 0.24576 0.24953 0.24993 0.25070 Eigenvalues --- 0.25213 0.25491 0.25810 0.26108 0.26291 Eigenvalues --- 0.29387 0.30021 0.30709 0.31067 0.32714 Eigenvalues --- 0.33588 0.34324 0.34683 0.34948 0.35024 Eigenvalues --- 0.35095 0.35158 0.35345 0.35838 0.35948 Eigenvalues --- 0.35974 0.35994 0.36027 0.36057 0.36209 Eigenvalues --- 0.36403 0.36475 0.36639 0.37015 0.38481 Eigenvalues --- 0.38984 0.40265 0.41191 0.42242 0.42929 Eigenvalues --- 0.43377 0.44088 0.46111 0.46284 0.46864 Eigenvalues --- 0.47240 0.47556 0.47761 0.47934 0.48393 Eigenvalues --- 0.48867 0.49539 0.50205 0.52578 0.53034 Eigenvalues --- 0.53479 0.54049 0.54514 0.56070 0.60157 Eigenvalues --- 0.64483 0.67245 1.28497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.41083439D-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= 2.08484561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 0.00000 0.00000 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00000 0.00000 1.24525 D6 -0.84945 -0.00000 0.00000 0.00000 0.00000 -0.84945 D7 -2.93283 0.00000 0.00000 0.00000 0.00000 -2.93283 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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=-2.165463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103425 6.707363 2 9 0 -1.697009 11.031336 3.033308 3 9 0 2.321686 9.168299 -0.073672 4 8 0 1.177105 8.315093 4.493236 5 7 0 1.079495 11.286955 4.980481 6 7 0 2.365763 11.070358 5.323389 7 7 0 2.157532 13.025850 4.211454 8 7 0 -0.480709 7.326356 6.511797 9 7 0 3.577542 4.015300 12.028153 10 6 0 2.968077 12.140455 4.842008 11 6 0 0.976249 12.449064 4.316278 12 6 0 0.046926 10.313926 5.241097 13 6 0 0.063432 9.133616 4.239870 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263075 7.089966 3.487266 16 6 0 -1.428188 7.895644 5.824562 17 6 0 -2.170579 7.374882 8.072487 18 6 0 -0.877305 7.027780 7.795509 19 6 0 2.820984 4.525292 11.312738 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209769 6.269752 10.078396 22 6 0 0.686061 5.658917 10.933819 23 6 0 1.889906 5.153173 10.432329 24 6 0 2.181780 5.265526 9.070256 25 6 0 1.276005 5.876107 8.223178 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221573 9.170874 1.995447 28 6 0 1.318253 9.627100 0.694057 29 6 0 0.425105 10.532910 0.153625 30 6 0 -0.603150 11.000356 0.960303 31 6 0 -0.697125 10.542547 2.259200 32 1 0 4.028933 12.289702 4.956945 33 1 0 0.036019 12.825301 3.949045 34 1 0 0.990442 7.853046 5.328561 35 1 0 -2.085188 8.975600 4.125577 36 1 0 -2.727373 7.232345 8.982256 37 1 0 -1.128312 6.670757 10.482290 38 1 0 0.463875 5.576413 11.987642 39 1 0 3.111348 4.873619 8.683845 40 1 0 1.495446 5.957838 7.169232 41 1 0 1.937467 8.463535 2.382137 42 1 0 0.535746 10.864230 -0.867931 43 1 0 -1.327377 11.713803 0.596283 44 1 0 -0.907537 10.831627 5.209926 45 1 0 0.199398 9.921308 6.243552 46 1 0 -0.412930 6.452167 3.721833 47 1 0 -2.178827 6.518871 3.627765 48 1 0 -1.198178 7.387801 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646703 4.215435 4.784839 0.000000 5 N 5.382819 3.400852 5.619272 3.013121 0.000000 6 N 6.202792 4.663916 5.722591 3.113446 1.348698 7 N 7.487698 4.497065 5.768012 4.819945 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523882 9 N 9.328286 12.567930 13.213052 9.001405 10.430095 10 C 7.364985 5.124896 5.780610 4.238232 2.077108 11 C 6.296666 3.286681 5.643163 4.142628 1.342506 12 C 3.966920 2.903501 5.893536 2.414940 1.442534 13 C 3.993453 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066479 5.789312 2.437398 3.822602 15 C 3.752924 3.991087 5.463540 2.909879 5.033095 16 C 1.731084 4.206653 7.104250 2.955658 4.301387 17 C 1.711817 6.243977 9.474002 4.990193 5.952126 18 C 2.538353 6.275264 8.760102 4.096679 5.467542 19 C 8.171468 11.458177 12.306793 7.973113 9.426046 20 C 3.975386 7.547053 9.487650 4.770102 6.243073 21 C 4.688071 8.632371 10.856995 6.107442 7.267961 22 C 6.059508 9.846826 11.668586 6.984089 8.201941 23 C 6.748947 10.107634 11.255387 6.765991 8.246374 24 C 6.284005 9.205124 9.942969 5.590916 7.361990 25 C 4.971930 7.896198 8.987197 4.457679 6.311179 26 C 5.204321 2.363644 3.615496 2.349790 2.869538 27 C 6.352252 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741322 3.611699 2.347519 4.931170 4.929032 30 C 6.834382 2.344107 3.602805 4.781377 4.367524 31 C 5.531723 1.355701 4.055130 3.669497 3.334050 32 H 8.284697 6.170111 6.161571 4.913803 3.115324 33 H 6.208093 2.657117 5.897474 4.684036 2.125843 34 H 4.137659 4.753115 5.717187 0.972676 3.452654 35 H 2.845102 2.360040 6.090269 3.348731 4.011040 36 H 2.442264 7.133299 10.547547 6.047196 6.851737 37 H 4.410330 8.650167 11.382818 6.624768 7.513560 38 H 6.752841 10.705404 12.721179 8.010941 9.060329 39 H 7.106808 9.641905 9.785804 5.757277 7.679467 40 H 4.915325 7.282720 7.965513 3.580355 5.776083 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888828 43 H 7.270607 2.557632 4.499343 5.745425 5.019604 44 H 3.696758 2.323964 6.411782 3.345492 2.051406 45 H 3.625291 3.890268 6.706598 2.568938 2.057890 46 H 4.223614 4.805384 5.409377 2.567834 5.214087 47 H 3.538178 4.576884 6.401150 3.903554 5.931368 48 H 4.648465 3.724711 4.678646 3.272336 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688507 0.000000 9 N 9.807961 12.012794 7.606752 0.000000 10 C 1.318946 1.355915 6.152875 10.864174 0.000000 11 C 2.201330 1.318749 5.760657 11.720414 2.083028 12 C 2.440485 3.587388 3.289172 9.909695 3.468228 13 C 3.197767 4.419904 2.953630 9.960094 4.223815 14 C 4.643359 5.818187 2.463186 10.008024 5.714942 15 C 5.690636 6.889102 3.133012 10.287463 6.726471 16 C 4.972328 6.463630 1.301575 8.865604 6.189586 17 C 6.464711 8.097750 2.300820 7.744352 7.717025 18 C 5.742064 7.617908 1.376355 6.843681 7.046245 19 C 8.883547 11.096300 6.464995 1.159436 9.994132 20 C 6.221863 8.289709 2.455755 5.377742 7.517179 21 C 7.231132 9.255808 3.729671 4.819526 8.484316 22 C 7.973833 10.081027 4.867852 3.501387 9.183033 23 C 7.832035 10.037427 5.070809 2.586412 9.013115 24 C 6.911507 9.155936 4.228662 3.501482 8.109315 25 C 6.047858 8.245595 2.849226 4.820530 7.316931 26 C 3.619726 4.165593 4.409663 11.309559 4.257393 27 C 3.999051 4.543957 5.166955 11.523268 4.468959 28 C 4.960946 4.962658 6.509668 12.847506 5.122926 29 C 5.548105 5.067744 7.178359 13.907606 5.570623 30 C 5.277866 4.721649 6.658255 13.739232 5.396398 31 C 4.364530 4.257599 5.336225 12.502406 4.760032 32 H 2.094568 2.144718 6.883984 10.893643 1.077452 33 H 3.224338 2.147066 6.088769 12.467176 3.140598 34 H 3.498947 5.419218 1.960035 8.142844 4.746540 35 H 5.062977 5.866223 3.314876 10.914293 6.005420 36 H 7.352393 8.954750 3.340584 7.705765 8.583085 37 H 7.627536 9.513535 4.076029 5.620161 8.860631 38 H 8.843804 10.900994 5.825754 3.483337 10.020866 39 H 7.088591 9.347241 4.861747 3.484027 8.221140 40 H 5.504765 7.690487 2.492037 5.631846 6.768261 41 H 3.953470 4.920320 4.918826 10.748128 4.542341 42 H 6.459404 5.753516 8.246825 14.915406 6.336276 43 H 6.033145 5.189944 7.413491 14.629177 6.054679 44 H 3.283956 3.899514 3.763506 10.633272 4.107162 45 H 2.619190 4.195461 2.695974 8.930531 3.815039 46 H 5.622616 7.075331 2.924500 9.531901 6.711380 47 H 6.651652 7.841267 3.442859 10.486667 7.717980 48 H 5.879080 6.795461 4.132717 11.228083 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477768 17 C 7.054003 4.644575 4.772097 3.903873 4.682840 18 C 6.703061 4.263564 4.238172 3.656466 4.325927 19 C 10.730314 8.835638 8.880664 8.881279 9.192121 20 C 7.544534 5.242682 5.249536 4.912654 5.438133 21 C 8.531854 6.310364 6.508820 6.131027 6.724968 22 C 9.485892 7.381374 7.567704 7.321290 7.829315 23 C 9.564040 7.548432 7.584621 7.508223 7.869330 24 C 8.698093 6.686284 6.540806 6.558144 6.809213 25 C 7.652286 5.486135 5.286628 5.199987 5.509015 26 C 3.290231 2.527701 1.516850 2.516212 3.004203 27 C 4.024049 3.636015 2.525889 3.554997 3.567797 28 C 4.604447 4.771119 3.793533 4.696151 4.571906 29 C 4.615527 5.106206 4.334308 5.072640 5.081041 30 C 3.981937 4.383946 3.832051 4.406895 4.702361 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118621 6.635641 7.563238 33 H 1.077240 2.824274 3.703225 4.709221 5.898725 34 H 4.706197 2.637006 1.919493 2.478744 3.008488 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918480 5.584724 5.821825 4.936868 5.688528 37 H 8.708485 6.490298 6.815697 6.306892 7.008869 38 H 10.312403 8.254316 8.534753 8.253612 8.805088 39 H 9.001203 7.130227 6.869227 7.025203 7.145082 40 H 7.109495 4.979098 4.551636 4.566329 4.737935 41 H 4.533131 3.895093 2.722534 3.780232 3.653967 42 H 5.438913 6.153211 5.413662 6.115909 6.037265 43 H 4.436854 5.042089 4.676264 5.095518 5.453603 44 H 2.638818 1.086271 2.183353 2.663773 4.134488 45 H 3.272221 1.087342 2.157241 2.846669 4.213364 46 H 6.184332 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257517 6.734458 27 C 4.827997 7.187677 6.529843 10.533349 7.362479 28 C 6.071487 8.466739 7.874487 11.876153 8.738687 29 C 6.522989 8.911739 8.507679 12.897965 9.517528 30 C 5.829317 8.135359 7.910535 12.681642 9.046931 31 C 4.500261 6.782291 6.560241 11.425891 7.714579 32 H 7.059792 8.502706 7.734109 10.106497 8.040401 33 H 5.473845 7.181847 7.017172 11.439849 8.010380 34 H 2.469332 4.213055 3.202402 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718319 2.721995 4.570514 2.155849 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847723 7.102204 6.268088 9.800305 6.919755 42 H 7.580172 9.971501 9.579679 13.920242 10.585970 43 H 6.474828 8.685094 8.601757 13.554556 9.808967 44 H 3.044478 4.662469 4.599500 9.534990 5.743879 45 H 2.632090 3.930150 3.455483 7.854065 4.314698 46 H 2.745149 4.782146 4.140267 8.473068 5.014234 47 H 2.699052 4.526409 4.395798 9.382498 5.560957 48 H 3.427902 5.713558 5.374889 10.150482 6.474974 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.999000 7.884252 6.673722 27 C 8.706280 9.618477 9.368540 8.137976 7.045784 28 C 10.083276 10.999948 10.732042 9.483127 8.411860 29 C 10.820289 11.833701 11.693543 10.504168 9.355614 30 C 10.279737 11.387013 11.407197 10.315786 9.085071 31 C 8.923795 10.050475 10.126110 9.084356 7.825467 32 H 8.968593 9.532320 9.245826 8.346876 7.705912 33 H 8.978005 10.028294 10.214275 9.379834 8.252095 34 H 5.148617 6.027086 5.843526 4.702640 3.516908 35 H 6.802563 8.064264 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285874 9.086427 8.704387 7.417404 6.422622 42 H 11.894835 12.899581 12.733648 11.524863 10.396039 43 H 10.990778 12.148260 12.253186 11.211720 9.951172 44 H 6.708173 7.877781 8.206340 7.444965 6.197154 45 H 5.311055 6.356368 6.568012 5.796240 4.630513 46 H 6.362424 7.338240 7.212572 6.061870 4.842154 47 H 6.749066 7.894652 8.044987 7.085653 5.785053 48 H 7.780550 8.868218 8.852705 7.736793 6.467253 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137123 5.136032 5.710468 6.256659 6.252340 33 H 3.395655 4.310096 4.739996 4.451029 3.559711 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234966 8.256365 9.528702 9.938640 9.113833 37 H 8.326459 9.154181 10.513569 11.136006 10.473273 38 H 10.034371 10.646041 12.028427 12.830133 12.335311 39 H 8.099985 8.171432 9.468235 10.583389 10.535061 40 H 5.844675 6.096445 7.444647 8.443675 8.269334 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237494 4.263850 45 H 3.443717 4.433327 5.668800 6.124722 5.451711 46 H 3.360037 3.611561 4.716420 5.485150 5.324308 47 H 3.995879 4.610889 5.522436 5.912919 5.448103 48 H 2.664136 3.038785 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715418 0.000000 33 H 2.933265 4.152841 0.000000 34 H 4.416138 5.390217 5.247600 0.000000 35 H 2.804533 7.004065 4.398964 3.488094 0.000000 36 H 7.763943 9.350276 8.015654 5.249467 5.199871 37 H 9.099224 9.418023 9.050821 5.696301 6.829034 38 H 10.984215 10.354157 10.832750 7.057172 8.936680 39 H 9.376421 8.350451 9.752191 4.963180 8.037912 40 H 7.066494 7.169746 7.724091 2.689779 5.584949 41 H 3.358345 5.063933 5.009562 3.154516 4.414018 42 H 3.376745 6.939994 5.224825 6.904382 5.947382 43 H 2.129402 6.930880 3.786198 6.532395 4.530778 44 H 2.972309 5.153516 2.540641 3.533885 2.451022 45 H 4.130951 4.682947 3.704677 2.395969 3.255690 46 H 4.353306 7.438580 6.392967 2.552155 3.054041 47 H 4.500931 8.579364 6.691773 3.836274 2.508406 48 H 3.199531 7.594390 5.775806 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844520 10.137685 7.346905 5.421271 42 H 10.993849 12.214001 13.900789 11.565361 9.465183 43 H 9.610827 11.099778 13.062893 11.484731 9.181673 44 H 5.522418 6.720074 8.685360 7.982318 5.776420 45 H 4.826697 5.504161 7.207123 6.317725 4.271500 46 H 5.799773 6.801715 8.358189 6.287600 3.971249 47 H 5.429596 6.936221 8.818143 7.500450 5.133910 48 H 6.718157 8.072204 9.856830 7.990620 5.625326 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371166 6.436787 6.187898 4.651744 4.332315 47 H 4.719871 6.816328 6.074715 4.766473 4.906615 48 H 3.315583 5.103888 4.705184 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839508753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440978010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3090 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2550 453. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000120 0.000005884 0.000002324 2 9 0.000002959 0.000004408 0.000002083 3 9 -0.000002908 -0.000002575 -0.000001326 4 8 -0.000001051 -0.000001421 -0.000000682 5 7 0.000004885 -0.000001281 0.000000098 6 7 0.000004936 -0.000003996 -0.000001093 7 7 0.000007645 -0.000003339 -0.000000496 8 7 -0.000001511 0.000001326 0.000000306 9 7 -0.000003669 -0.000007635 -0.000003370 10 6 0.000006309 -0.000004731 -0.000001003 11 6 0.000006618 -0.000000845 0.000000430 12 6 0.000003239 0.000000571 0.000000585 13 6 0.000000167 0.000000757 0.000000372 14 6 -0.000001124 0.000003316 0.000001142 15 6 -0.000004214 0.000003463 0.000000891 16 6 -0.000000928 0.000003266 0.000001220 17 6 -0.000000266 0.000004198 0.000001591 18 6 -0.000001105 0.000001821 0.000000580 19 6 -0.000003385 -0.000005929 -0.000002864 20 6 -0.000001652 -0.000000209 -0.000000281 21 6 -0.000000847 0.000000015 -0.000000046 22 6 -0.000001308 -0.000001918 -0.000000910 23 6 -0.000002677 -0.000004080 -0.000001851 24 6 -0.000003528 -0.000004308 -0.000002005 25 6 -0.000002945 -0.000002420 -0.000001286 26 6 0.000000168 0.000000834 0.000000381 27 6 -0.000001299 -0.000000962 -0.000000557 28 6 -0.000001490 -0.000000781 -0.000000534 29 6 -0.000000087 0.000000956 0.000000400 30 6 0.000001384 0.000002776 0.000001225 31 6 0.000001401 0.000002737 0.000001147 32 1 0.000006792 -0.000006959 -0.000001941 33 1 0.000007071 0.000000931 0.000001188 34 1 -0.000001377 -0.000001238 -0.000000609 35 1 -0.000000145 0.000004904 0.000001895 36 1 0.000000161 0.000005063 0.000002011 37 1 0.000000194 0.000001676 0.000000678 38 1 -0.000000764 -0.000001679 -0.000000761 39 1 -0.000004564 -0.000005977 -0.000002869 40 1 -0.000003614 -0.000002573 -0.000001436 41 1 -0.000002418 -0.000002384 -0.000001202 42 1 -0.000000255 0.000001001 0.000000377 43 1 0.000002462 0.000004232 0.000001944 44 1 0.000004198 0.000002415 0.000001422 45 1 0.000003250 0.000000098 0.000000418 46 1 -0.000005241 0.000001809 0.000000102 47 1 -0.000005181 0.000005199 0.000001433 48 1 -0.000004407 0.000003585 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007645 RMS 0.000002881 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 0.000000033 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= 6.37D-12 DEPred=-2.17D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00247 0.00338 0.00356 0.00698 Eigenvalues --- 0.00850 0.01118 0.01327 0.01680 0.01773 Eigenvalues --- 0.01835 0.01886 0.01937 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02243 Eigenvalues --- 0.02248 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02298 0.02308 0.02316 0.02321 0.02553 Eigenvalues --- 0.02623 0.02664 0.03358 0.03834 0.04654 Eigenvalues --- 0.04826 0.04977 0.05396 0.05490 0.05621 Eigenvalues --- 0.05696 0.05972 0.06036 0.06593 0.06915 Eigenvalues --- 0.07535 0.08345 0.08561 0.09614 0.12743 Eigenvalues --- 0.15534 0.15678 0.15879 0.15949 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16058 0.16134 0.16261 0.16402 0.16946 Eigenvalues --- 0.19087 0.19411 0.20588 0.22041 0.22258 Eigenvalues --- 0.22768 0.23036 0.23088 0.23587 0.23986 Eigenvalues --- 0.24108 0.24584 0.24956 0.24996 0.25074 Eigenvalues --- 0.25207 0.25517 0.25815 0.26123 0.26333 Eigenvalues --- 0.29416 0.30014 0.30668 0.31085 0.32721 Eigenvalues --- 0.33620 0.34338 0.34696 0.34951 0.35023 Eigenvalues --- 0.35094 0.35175 0.35346 0.35839 0.35949 Eigenvalues --- 0.35973 0.35994 0.36029 0.36061 0.36209 Eigenvalues --- 0.36404 0.36476 0.36647 0.37025 0.38504 Eigenvalues --- 0.39007 0.40213 0.41194 0.42242 0.42928 Eigenvalues --- 0.43370 0.44134 0.46114 0.46286 0.46882 Eigenvalues --- 0.47241 0.47560 0.47745 0.47946 0.48402 Eigenvalues --- 0.48868 0.49520 0.50212 0.52585 0.53002 Eigenvalues --- 0.53488 0.54100 0.54507 0.56071 0.60170 Eigenvalues --- 0.64460 0.67263 1.28507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.48105861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69978900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.800911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902699 8.103391 6.707349 2 9 0 -1.696987 11.031354 3.033335 3 9 0 2.321666 9.168297 -0.073688 4 8 0 1.177102 8.315063 4.493221 5 7 0 1.079516 11.286937 4.980473 6 7 0 2.365799 11.070322 5.323317 7 7 0 2.157529 13.025849 4.211451 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577546 4.015353 12.028184 10 6 0 2.968097 12.140431 4.841943 11 6 0 0.976248 12.449067 4.316310 12 6 0 0.046953 10.313906 5.241104 13 6 0 0.063438 9.133602 4.239868 14 6 0 -1.258356 8.319587 4.396129 15 6 0 -1.263096 7.089972 3.487258 16 6 0 -1.428191 7.895638 5.824560 17 6 0 -2.170595 7.374848 8.072474 18 6 0 -0.877313 7.027767 7.795506 19 6 0 2.820986 4.525333 11.312762 20 6 0 0.069017 6.385149 8.712404 21 6 0 -0.209800 6.269713 10.078391 22 6 0 0.686032 5.658891 10.933820 23 6 0 1.889905 5.153198 10.432345 24 6 0 2.181804 5.265587 9.070281 25 6 0 1.276026 5.876154 8.223196 26 6 0 0.193143 9.629451 2.812232 27 6 0 1.221565 9.170865 1.995438 28 6 0 1.318243 9.627103 0.694052 29 6 0 0.425104 10.532929 0.153634 30 6 0 -0.603140 11.000381 0.960323 31 6 0 -0.697114 10.542561 2.259216 32 1 0 4.028960 12.289667 4.956836 33 1 0 0.036005 12.825322 3.949129 34 1 0 0.990442 7.853021 5.328549 35 1 0 -2.085185 8.975611 4.125584 36 1 0 -2.727395 7.232300 8.982237 37 1 0 -1.128365 6.670678 10.482273 38 1 0 0.463827 5.576359 11.987636 39 1 0 3.111392 4.873720 8.683882 40 1 0 1.495487 5.957913 7.169256 41 1 0 1.937453 8.463514 2.382117 42 1 0 0.535743 10.864258 -0.867919 43 1 0 -1.327361 11.713840 0.596314 44 1 0 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6.243978 9.474008 4.990204 5.952154 18 C 2.538354 6.275256 8.760111 4.096686 5.467552 19 C 8.171469 11.458154 12.306814 7.973114 9.426023 20 C 3.975386 7.547040 9.487663 4.770108 6.243072 21 C 4.688070 8.632366 10.857016 6.107461 7.267987 22 C 6.059507 9.846816 11.668610 6.984104 8.201956 23 C 6.748948 10.107614 11.255406 6.765994 8.246357 24 C 6.284007 9.205096 9.942981 5.590904 7.361944 25 C 4.971933 7.896173 8.987205 4.457665 6.311136 26 C 5.204328 2.363643 3.615496 2.349790 2.869527 27 C 6.352256 3.613391 2.343398 2.640699 3.661744 28 C 7.503185 4.066421 1.344167 4.021822 4.602764 29 C 7.741324 3.611699 2.347519 4.931171 4.929011 30 C 6.834386 2.344108 3.602805 4.781377 4.367500 31 C 5.531730 1.355701 4.055130 3.669497 3.334029 32 H 8.284750 6.170063 6.161492 4.913808 3.115323 33 H 6.208090 2.657115 5.897554 4.684077 2.125844 34 H 4.137671 4.753113 5.717191 0.972676 3.452662 35 H 2.845102 2.360039 6.090267 3.348730 4.011034 36 H 2.442263 7.133301 10.547553 6.047209 6.851772 37 H 4.410327 8.650174 11.382844 6.624797 7.513614 38 H 6.752838 10.705400 12.721208 8.010963 9.060360 39 H 7.106810 9.641869 9.785810 5.757253 7.679396 40 H 4.915330 7.282687 7.965511 3.580320 5.776011 41 H 6.501107 4.497448 2.583663 2.248762 3.931823 42 H 8.765270 4.498088 2.587781 5.970893 5.888806 43 H 7.270611 2.557633 4.499343 5.745425 5.019577 44 H 3.696775 2.323969 6.411789 3.345492 2.051405 45 H 3.625343 3.890270 6.706591 2.568935 2.057892 46 H 4.223596 4.805387 5.409383 2.567831 5.214091 47 H 3.538148 4.576886 6.401152 3.903552 5.931367 48 H 4.648448 3.724715 4.678646 3.272331 5.180107 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688506 0.000000 9 N 9.807964 12.012777 7.606754 0.000000 10 C 1.318946 1.355915 6.152885 10.864179 0.000000 11 C 2.201330 1.318749 5.760647 11.720379 2.083028 12 C 2.440486 3.587388 3.289155 9.909658 3.468228 13 C 3.197751 4.419911 2.953625 9.960085 4.223808 14 C 4.643352 5.818186 2.463188 10.008028 5.714937 15 C 5.690621 6.889105 3.133026 10.287493 6.726462 16 C 4.972345 6.463634 1.301575 8.865606 6.189600 17 C 6.464771 8.097776 2.300819 7.744352 7.717076 18 C 5.742102 7.617920 1.376355 6.843682 7.046278 19 C 8.883554 11.096286 6.464997 1.159436 9.994141 20 C 6.221893 8.289714 2.455756 5.377742 7.517207 21 C 7.231202 9.255842 3.729674 4.819526 8.484382 22 C 7.973891 10.081053 4.867854 3.501386 9.183090 23 C 7.832049 10.037419 5.070811 2.586411 9.013131 24 C 6.911478 9.155899 4.228662 3.501482 8.109289 25 C 6.047832 8.245561 2.849227 4.820530 7.316908 26 C 3.619681 4.165591 4.409661 11.309555 4.257360 27 C 3.998997 4.543968 5.166959 11.523278 4.468924 28 C 4.960881 4.962657 6.509673 12.847518 5.122873 29 C 5.548036 5.067724 7.178360 13.907610 5.570557 30 C 5.277803 4.721615 6.658252 13.739225 5.396334 31 C 4.364479 4.257573 5.336221 12.502395 4.759982 32 H 2.094568 2.144718 6.884001 10.893668 1.077452 33 H 3.224338 2.147066 6.088750 12.467125 3.140598 34 H 3.498950 5.419239 1.960037 8.142844 4.746555 35 H 5.062966 5.866210 3.314875 10.914292 6.005406 36 H 7.352464 8.954781 3.340584 7.705765 8.583147 37 H 7.627639 9.513596 4.076032 5.620160 8.860730 38 H 8.843883 10.901036 5.825757 3.483336 10.020945 39 H 7.088525 9.347176 4.861747 3.484028 8.221078 40 H 5.504694 7.690424 2.492036 5.631846 6.768197 41 H 3.953427 4.920345 4.918832 10.748147 4.542322 42 H 6.459332 5.753492 8.246827 14.915413 6.336204 43 H 6.033084 5.189898 7.413487 14.629165 6.054610 44 H 3.283959 3.899508 3.763475 10.633219 4.107162 45 H 2.619204 4.195460 2.695959 8.930483 3.815048 46 H 5.622605 7.075345 2.924518 9.531940 6.711379 47 H 6.651642 7.841267 3.442876 10.486706 7.717972 48 H 5.879051 6.795460 4.132728 11.228114 6.760452 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439677 1.547857 0.000000 14 C 4.696002 2.528858 1.560185 0.000000 15 C 5.867017 3.896916 2.550007 1.529059 0.000000 16 C 5.365618 2.892143 2.503748 1.499663 2.477768 17 C 7.054012 4.644593 4.772105 3.903873 4.682832 18 C 6.703058 4.263560 4.238173 3.656467 4.325933 19 C 10.730283 8.835603 8.880656 8.881283 9.192149 20 C 7.544522 5.242666 5.249533 4.912656 5.438147 21 C 8.531864 6.310370 6.508829 6.131031 6.724974 22 C 9.485892 7.381369 7.567710 7.321294 7.829328 23 C 9.564014 7.548402 7.584614 7.508227 7.869355 24 C 8.698045 6.686233 6.540787 6.558147 6.809248 25 C 7.652242 5.486086 5.286609 5.199989 5.509047 26 C 3.290250 2.527700 1.516850 2.516212 3.004204 27 C 4.024082 3.636014 2.525889 3.554996 3.567798 28 C 4.604475 4.771117 3.793533 4.696151 4.571908 29 C 4.615541 5.106203 4.334308 5.072641 5.081045 30 C 3.981935 4.383943 3.832050 4.406896 4.702366 31 C 3.265967 3.081813 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118608 6.635633 7.563223 33 H 1.077240 2.824274 3.703252 4.709228 5.898748 34 H 4.706216 2.637001 1.919492 2.478746 3.008493 35 H 4.633966 2.753439 2.157452 1.089591 2.153816 36 H 7.918491 5.584745 5.821835 4.936867 5.688516 37 H 8.708518 6.490327 6.815718 6.306897 7.008865 38 H 10.312417 8.254323 8.534764 8.253617 8.805096 39 H 9.001134 7.130157 6.869198 7.025206 7.145125 40 H 7.109430 4.979026 4.551602 4.566331 4.737979 41 H 4.533173 3.895093 2.722534 3.780232 3.653966 42 H 5.438925 6.153208 5.413662 6.115910 6.037270 43 H 4.436840 5.042085 4.676263 5.095519 5.453609 44 H 2.638809 1.086271 2.183353 2.663767 4.134484 45 H 3.272215 1.087342 2.157242 2.846678 4.213371 46 H 6.184350 4.175263 2.772265 2.157932 1.088373 47 H 6.752467 4.686072 3.498469 2.163384 1.088343 48 H 5.818629 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791332 24 C 5.521226 4.938419 3.753468 2.446477 2.417718 25 C 4.140599 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191982 5.722556 10.257514 6.734458 27 C 4.827999 7.187683 6.529850 10.533358 7.362486 28 C 6.071489 8.466744 7.874494 11.876165 8.738695 29 C 6.522990 8.911742 8.507682 12.897969 9.517532 30 C 5.829317 8.135361 7.910534 12.681636 9.046929 31 C 4.500261 6.782294 6.560240 11.425881 7.714574 32 H 7.059810 8.502771 7.734154 10.106526 8.040445 33 H 5.473837 7.181833 7.017150 11.439800 8.010349 34 H 2.469338 4.213067 3.202410 7.087680 3.801861 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598753 2.934347 37 H 4.825424 2.718314 2.721996 4.570514 2.155850 38 H 6.851445 5.050073 4.634566 2.667642 3.396640 39 H 6.157559 5.876126 4.619405 2.667718 3.397246 40 H 3.756445 4.032824 2.677117 4.580161 2.144447 41 H 4.847726 7.102212 6.268098 9.800323 6.919768 42 H 7.580173 9.971504 9.579683 13.920248 10.585974 43 H 6.474827 8.685095 8.601755 13.554545 9.808962 44 H 3.044466 4.662468 4.599479 9.534940 5.743846 45 H 2.632105 3.930184 3.455486 7.854020 4.314680 46 H 2.745150 4.782139 4.140275 8.473104 5.014254 47 H 2.699052 4.526395 4.395805 9.382535 5.560976 48 H 3.427902 5.713551 5.374894 10.150510 6.474987 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053644 8.998998 7.884240 6.673709 27 C 8.706297 9.618494 9.368550 8.137975 7.045782 28 C 10.083292 10.999965 10.732053 9.483130 8.411861 29 C 10.820300 11.833712 11.693547 10.504164 9.355610 30 C 10.279742 11.387016 11.407192 10.315774 9.085059 31 C 8.923799 10.050476 10.126102 9.084339 7.825451 32 H 8.968681 9.532402 9.245860 8.346862 7.705900 33 H 8.977988 10.028269 10.214231 9.379778 8.252044 34 H 5.148635 6.027100 5.843528 4.702628 3.516894 35 H 6.802562 8.064264 8.377793 7.511424 6.139608 36 H 2.909709 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285897 9.086451 8.704403 7.417410 6.422626 42 H 11.894847 12.899592 12.733654 11.524862 10.396037 43 H 10.990780 12.148259 12.253177 11.211704 9.951157 44 H 6.708158 7.877756 8.206295 7.444904 6.197096 45 H 5.311065 6.356362 6.567973 5.796174 4.630451 46 H 6.362435 7.338258 7.212604 6.061914 4.842195 47 H 6.749069 7.894664 8.045019 7.085701 5.785098 48 H 7.780557 8.868231 8.852730 7.736826 6.467282 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137078 5.135978 5.710390 6.256569 6.252258 33 H 3.395706 4.310164 4.740070 4.451095 3.559758 34 H 3.181704 3.591623 4.973266 5.855020 5.614871 35 H 2.709829 3.938304 4.876799 4.950068 4.039187 36 H 7.234973 8.256372 9.528708 9.938643 9.113836 37 H 8.326479 9.154205 10.513592 11.136024 10.473287 38 H 10.034384 10.646063 12.028449 12.830148 12.335318 39 H 8.099964 8.171424 9.468232 10.583379 10.535041 40 H 5.844651 6.096432 7.444638 8.443663 8.269315 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899256 4.198110 5.176694 5.237501 4.263857 45 H 3.443715 4.433322 5.668794 6.124717 5.451708 46 H 3.360040 3.611565 4.716426 5.485157 5.324315 47 H 3.995879 4.610889 5.522437 5.912923 5.448106 48 H 2.664137 3.038784 3.795161 4.214834 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715357 0.000000 33 H 2.933303 4.152841 0.000000 34 H 4.416138 5.390230 5.247621 0.000000 35 H 2.804532 7.004049 4.398961 3.488096 0.000000 36 H 7.763947 9.350355 8.015638 5.249480 5.199870 37 H 9.099237 9.418147 9.050821 5.696328 6.829035 38 H 10.984220 10.354266 10.832732 7.057192 8.936679 39 H 9.376396 8.350393 9.752121 4.963157 8.037910 40 H 7.066469 7.169685 7.724028 2.689741 5.584948 41 H 3.358345 5.063895 5.009631 3.154519 4.414016 42 H 3.376745 6.939894 5.224889 6.904384 5.947380 43 H 2.129402 6.930794 3.786229 6.532395 4.530778 44 H 2.972315 5.153517 2.540628 3.533875 2.451020 45 H 4.130949 4.682958 3.704665 2.395959 3.255703 46 H 4.353310 7.438573 6.392997 2.552161 3.054041 47 H 4.500934 8.579353 6.691785 3.836280 2.508405 48 H 3.199536 7.594358 5.775838 3.651992 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263277 0.000000 38 H 4.685985 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175468 8.844548 10.137714 7.346904 5.421261 42 H 10.993852 12.214018 13.900804 11.565355 9.465174 43 H 9.610828 11.099787 13.062896 11.484709 9.181652 44 H 5.522421 6.720081 8.685345 7.982243 5.776346 45 H 4.826736 5.504202 7.207131 6.317638 4.271411 46 H 5.799762 6.801714 8.358202 6.287655 3.971306 47 H 5.429577 6.936207 8.818147 7.500512 5.133974 48 H 6.718146 8.072202 9.856839 7.990662 5.625366 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658148 6.246965 4.715959 0.000000 45 H 4.478445 7.181598 6.118473 1.767023 0.000000 46 H 3.371167 6.436794 6.187905 4.651740 4.332318 47 H 4.719870 6.816332 6.074720 4.766468 4.906625 48 H 3.315579 5.103894 4.705192 4.427658 4.777179 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843255700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444724849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2214 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000123 0.000005903 0.000002355 2 9 0.000002965 0.000004410 0.000002075 3 9 -0.000002908 -0.000002566 -0.000001340 4 8 -0.000001056 -0.000001489 -0.000000600 5 7 0.000004641 -0.000001330 0.000000142 6 7 0.000004710 -0.000003744 -0.000000800 7 7 0.000007635 -0.000003144 -0.000000220 8 7 -0.000001477 0.000001363 0.000000301 9 7 -0.000003684 -0.000007636 -0.000003430 10 6 0.000006508 -0.000004889 -0.000001370 11 6 0.000006730 -0.000001178 0.000000141 12 6 0.000003328 0.000000641 0.000000623 13 6 0.000000106 0.000000943 0.000000330 14 6 -0.000001077 0.000003327 0.000001125 15 6 -0.000004254 0.000003450 0.000000870 16 6 -0.000000953 0.000003221 0.000001185 17 6 -0.000000223 0.000004275 0.000001654 18 6 -0.000001180 0.000001723 0.000000579 19 6 -0.000003289 -0.000006013 -0.000002695 20 6 -0.000001673 -0.000000176 -0.000000269 21 6 -0.000000848 0.000000007 -0.000000047 22 6 -0.000001434 -0.000001804 -0.000000897 23 6 -0.000002676 -0.000004077 -0.000001872 24 6 -0.000003577 -0.000004300 -0.000002174 25 6 -0.000002907 -0.000002432 -0.000001294 26 6 0.000000184 0.000000804 0.000000283 27 6 -0.000001403 -0.000000936 -0.000000419 28 6 -0.000001438 -0.000000819 -0.000000586 29 6 -0.000000111 0.000000985 0.000000380 30 6 0.000001301 0.000002772 0.000001341 31 6 0.000001523 0.000002610 0.000001125 32 1 0.000006812 -0.000006922 -0.000001892 33 1 0.000007108 0.000000937 0.000001181 34 1 -0.000001393 -0.000001152 -0.000000719 35 1 -0.000000113 0.000004887 0.000001923 36 1 0.000000183 0.000005046 0.000002007 37 1 0.000000224 0.000001710 0.000000688 38 1 -0.000000751 -0.000001664 -0.000000735 39 1 -0.000004541 -0.000006025 -0.000002883 40 1 -0.000003623 -0.000002616 -0.000001418 41 1 -0.000002406 -0.000002358 -0.000001184 42 1 -0.000000240 0.000001001 0.000000351 43 1 0.000002445 0.000004239 0.000001930 44 1 0.000004263 0.000002422 0.000001460 45 1 0.000003249 0.000000031 0.000000377 46 1 -0.000005237 0.000001807 0.000000100 47 1 -0.000005173 0.000005207 0.000001436 48 1 -0.000004393 0.000003553 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007636 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000046 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= 1.57D-10 DEPred=-1.80D-11 R=-8.74D+00 Trust test=-8.74D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00245 0.00308 0.00348 0.00695 Eigenvalues --- 0.00848 0.01113 0.01316 0.01680 0.01768 Eigenvalues --- 0.01831 0.01879 0.01937 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02243 Eigenvalues --- 0.02248 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02555 Eigenvalues --- 0.02622 0.02663 0.03357 0.03812 0.04659 Eigenvalues --- 0.04826 0.04973 0.05388 0.05482 0.05620 Eigenvalues --- 0.05696 0.05968 0.05997 0.06593 0.06867 Eigenvalues --- 0.07522 0.08299 0.08551 0.09613 0.12735 Eigenvalues --- 0.15472 0.15687 0.15880 0.15939 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16059 0.16135 0.16227 0.16405 0.16962 Eigenvalues --- 0.19079 0.19408 0.20560 0.22042 0.22245 Eigenvalues --- 0.22748 0.23025 0.23066 0.23587 0.23987 Eigenvalues --- 0.24113 0.24585 0.24957 0.24993 0.25076 Eigenvalues --- 0.25199 0.25534 0.25804 0.26125 0.26261 Eigenvalues --- 0.29385 0.30018 0.30601 0.31079 0.32731 Eigenvalues --- 0.33631 0.34363 0.34691 0.34949 0.35022 Eigenvalues --- 0.35092 0.35177 0.35341 0.35839 0.35949 Eigenvalues --- 0.35972 0.35994 0.36027 0.36063 0.36202 Eigenvalues --- 0.36403 0.36477 0.36638 0.37035 0.38484 Eigenvalues --- 0.39021 0.40178 0.41192 0.42244 0.42926 Eigenvalues --- 0.43338 0.44074 0.46111 0.46279 0.46870 Eigenvalues --- 0.47238 0.47567 0.47735 0.47951 0.48391 Eigenvalues --- 0.48868 0.49480 0.50208 0.52572 0.52979 Eigenvalues --- 0.53453 0.54123 0.54508 0.56045 0.60162 Eigenvalues --- 0.64360 0.67294 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.78901101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22467271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 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3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02856 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.752729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103435 6.707366 2 9 0 -1.697014 11.031330 3.033303 3 9 0 2.321695 9.168306 -0.073667 4 8 0 1.177107 8.315099 4.493240 5 7 0 1.079487 11.286960 4.980484 6 7 0 2.365754 11.070367 5.323403 7 7 0 2.157525 13.025853 4.211455 8 7 0 -0.480709 7.326353 6.511795 9 7 0 3.577538 4.015285 12.028146 10 6 0 2.968068 12.140463 4.842020 11 6 0 0.976244 12.449064 4.316274 12 6 0 0.046919 10.313929 5.241096 13 6 0 0.063431 9.133618 4.239870 14 6 0 -1.258352 8.319583 4.396128 15 6 0 -1.263068 7.089962 3.487267 16 6 0 -1.428186 7.895644 5.824561 17 6 0 -2.170574 7.374893 8.072491 18 6 0 -0.877302 7.027783 7.795510 19 6 0 2.820981 4.525281 11.312732 20 6 0 0.069025 6.385152 8.712401 21 6 0 -0.209758 6.269771 10.078399 22 6 0 0.686071 5.658931 10.933820 23 6 0 1.889905 5.153166 10.432325 24 6 0 2.181769 5.265501 9.070248 25 6 0 1.275996 5.876086 8.223172 26 6 0 0.193140 9.629455 2.812231 27 6 0 1.221577 9.170878 1.995450 28 6 0 1.318258 9.627103 0.694060 29 6 0 0.425107 10.532908 0.153625 30 6 0 -0.603151 11.000351 0.960300 31 6 0 -0.697127 10.542543 2.259197 32 1 0 4.028923 12.289713 4.956965 33 1 0 0.036016 12.825298 3.949032 34 1 0 0.990444 7.853052 5.328564 35 1 0 -2.085188 8.975594 4.125574 36 1 0 -2.727365 7.232360 8.982261 37 1 0 -1.128291 6.670794 10.482296 38 1 0 0.463893 5.576442 11.987646 39 1 0 3.111328 4.873577 8.683834 40 1 0 1.495428 5.957804 7.169223 41 1 0 1.937474 8.463543 2.382142 42 1 0 0.535749 10.864228 -0.867932 43 1 0 -1.327381 11.713794 0.596277 44 1 0 -0.907545 10.831627 5.209921 45 1 0 0.199388 9.921312 6.243552 46 1 0 -0.412922 6.452165 3.721838 47 1 0 -2.178819 6.518866 3.627763 48 1 0 -1.198166 7.387795 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646700 4.215435 4.784839 0.000000 5 N 5.382806 3.400856 5.619272 3.013120 0.000000 6 N 6.202776 4.663922 5.722599 3.113447 1.348698 7 N 7.487686 4.497071 5.768007 4.819940 2.185708 8 N 2.551088 5.225530 7.390167 2.792944 4.523885 9 N 9.328285 12.567935 13.213049 9.001405 10.430103 10 C 7.364971 5.124903 5.780614 4.238231 2.077108 11 C 6.296655 3.286684 5.643155 4.142624 1.342506 12 C 3.966909 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822602 15 C 3.752932 3.991087 5.463542 2.909879 5.033096 16 C 1.731084 4.206651 7.104251 2.955658 4.301385 17 C 1.711817 6.243973 9.474001 4.990190 5.952115 18 C 2.538353 6.275263 8.760101 4.096677 5.467539 19 C 8.171468 11.458181 12.306789 7.973113 9.426053 20 C 3.975386 7.547054 9.487648 4.770101 6.243073 21 C 4.688072 8.632367 10.856989 6.107435 7.267949 22 C 6.059509 9.846823 11.668580 6.984083 8.201932 23 C 6.748947 10.107637 11.255384 6.765991 8.246380 24 C 6.284004 9.205132 9.942970 5.590922 7.362008 25 C 4.971929 7.896206 8.987199 4.457685 6.311196 26 C 5.204317 2.363644 3.615496 2.349790 2.869539 27 C 6.352250 3.613391 2.343398 2.640698 3.661751 28 C 7.503181 4.066421 1.344167 4.021821 4.602778 29 C 7.741320 3.611699 2.347519 4.931170 4.929034 30 C 6.834379 2.344107 3.602805 4.781377 4.367527 31 C 5.531719 1.355701 4.055129 3.669497 3.334054 32 H 8.284682 6.170119 6.161581 4.913802 3.115324 33 H 6.208085 2.657117 5.897459 4.684030 2.125843 34 H 4.137657 4.753116 5.717187 0.972675 3.452653 35 H 2.845102 2.360039 6.090270 3.348731 4.011042 36 H 2.442264 7.133295 10.547546 6.047193 6.851724 37 H 4.410330 8.650157 11.382809 6.624756 7.513535 38 H 6.752841 10.705399 12.721171 8.010932 9.060314 39 H 7.106807 9.641918 9.785808 5.757288 7.679496 40 H 4.915323 7.282733 7.965520 3.580371 5.776114 41 H 6.501102 4.497448 2.583663 2.248761 3.931819 42 H 8.765267 4.498087 2.587781 5.970893 5.888830 43 H 7.270603 2.557632 4.499343 5.745425 5.019608 44 H 3.696747 2.323964 6.411781 3.345492 2.051406 45 H 3.625276 3.890268 6.706599 2.568939 2.057890 46 H 4.223620 4.805385 5.409382 2.567835 5.214088 47 H 3.538190 4.576882 6.401152 3.903555 5.931368 48 H 4.648472 3.724711 4.678646 3.272334 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688508 0.000000 9 N 9.807966 12.012802 7.606751 0.000000 10 C 1.318946 1.355915 6.152875 10.864179 0.000000 11 C 2.201330 1.318749 5.760660 11.720424 2.083028 12 C 2.440485 3.587388 3.289176 9.909704 3.468228 13 C 3.197769 4.419902 2.953631 9.960096 4.223816 14 C 4.643360 5.818187 2.463185 10.008022 5.714943 15 C 5.690638 6.889101 3.133008 10.287454 6.726473 16 C 4.972324 6.463628 1.301575 8.865604 6.189583 17 C 6.464695 8.097739 2.300820 7.744351 7.717010 18 C 5.742056 7.617904 1.376355 6.843681 7.046238 19 C 8.883550 11.096307 6.464995 1.159436 9.994136 20 C 6.221858 8.289708 2.455755 5.377741 7.517174 21 C 7.231112 9.255793 3.729670 4.819526 8.484296 22 C 7.973817 10.081017 4.867851 3.501386 9.183017 23 C 7.832036 10.037432 5.070809 2.586411 9.013117 24 C 6.911525 9.155955 4.228662 3.501481 8.109334 25 C 6.047875 8.245613 2.849227 4.820530 7.316948 26 C 3.619732 4.165592 4.409663 11.309560 4.257398 27 C 3.999058 4.543953 5.166955 11.523267 4.468963 28 C 4.960955 4.962655 6.509668 12.847504 5.122932 29 C 5.548114 5.067745 7.178359 13.907606 5.570631 30 C 5.277875 4.721653 6.658255 13.739234 5.396407 31 C 4.364538 4.257603 5.336226 12.502409 4.760040 32 H 2.094568 2.144718 6.883983 10.893646 1.077452 33 H 3.224338 2.147066 6.088773 12.467189 3.140598 34 H 3.498946 5.419214 1.960035 8.142844 4.746538 35 H 5.062979 5.866225 3.314876 10.914293 6.005422 36 H 7.352374 8.954736 3.340584 7.705764 8.583067 37 H 7.627501 9.513507 4.076027 5.620161 8.860596 38 H 8.843779 10.900974 5.825753 3.483337 10.020840 39 H 7.088624 9.347273 4.861747 3.484027 8.221174 40 H 5.504800 7.690519 2.492039 5.631846 6.768296 41 H 3.953475 4.920313 4.918825 10.748126 4.542342 42 H 6.459414 5.753517 8.246825 14.915406 6.336285 43 H 6.033155 5.189950 7.413491 14.629180 6.054689 44 H 3.283955 3.899515 3.763511 10.633282 4.107162 45 H 2.619188 4.195461 2.695978 8.930542 3.815038 46 H 5.622619 7.075330 2.924493 9.531889 6.711382 47 H 6.651654 7.841267 3.442856 10.486658 7.717981 48 H 5.879083 6.795459 4.132713 11.228073 6.760475 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439659 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867005 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892139 2.503746 1.499663 2.477768 17 C 7.053995 4.644567 4.772093 3.903874 4.682844 18 C 6.703059 4.263562 4.238170 3.656465 4.325926 19 C 10.730323 8.835645 8.880666 8.881278 9.192113 20 C 7.544536 5.242684 5.249536 4.912653 5.438129 21 C 8.531844 6.310356 6.508814 6.131026 6.724968 22 C 9.485886 7.381370 7.567700 7.321288 7.829313 23 C 9.564047 7.548439 7.584622 7.508221 7.869323 24 C 8.698112 6.686300 6.540813 6.558144 6.809202 25 C 7.652304 5.486151 5.286636 5.199986 5.509005 26 C 3.290227 2.527701 1.516850 2.516212 3.004204 27 C 4.024043 3.636015 2.525889 3.554997 3.567799 28 C 4.604441 4.771119 3.793533 4.696151 4.571907 29 C 4.615523 5.106207 4.334308 5.072640 5.081042 30 C 3.981936 4.383946 3.832051 4.406895 4.702361 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118622 6.635642 7.563240 33 H 1.077240 2.824274 3.703220 4.709219 5.898722 34 H 4.706194 2.637007 1.919494 2.478744 3.008487 35 H 4.633976 2.753437 2.157453 1.089591 2.153817 36 H 7.918470 5.584714 5.821820 4.936868 5.688533 37 H 8.708462 6.490279 6.815686 6.306890 7.008873 38 H 10.312390 8.254307 8.534746 8.253610 8.805088 39 H 9.001232 7.130251 6.869238 7.025203 7.145068 40 H 7.109525 4.979124 4.551650 4.566329 4.737920 41 H 4.533123 3.895092 2.722534 3.780233 3.653969 42 H 5.438909 6.153211 5.413662 6.115909 6.037266 43 H 4.436855 5.042090 4.676264 5.095518 5.453603 44 H 2.638820 1.086271 2.183353 2.663773 4.134488 45 H 3.272223 1.087342 2.157241 2.846667 4.213363 46 H 6.184330 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818615 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187675 6.529842 10.533347 7.362477 28 C 6.071487 8.466737 7.874486 11.876151 8.738685 29 C 6.522989 8.911737 8.507677 12.897964 9.517527 30 C 5.829317 8.135357 7.910534 12.681644 9.046931 31 C 4.500260 6.782288 6.560240 11.425893 7.714579 32 H 7.059789 8.502689 7.734099 10.106499 8.040394 33 H 5.473845 7.181842 7.017173 11.439860 8.010384 34 H 2.469332 4.213052 3.202400 7.087679 3.801854 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847724 7.102203 6.268087 9.800303 6.919753 42 H 7.580171 9.971499 9.579678 13.920241 10.585968 43 H 6.474827 8.685091 8.601757 13.554558 9.808968 44 H 3.044478 4.662463 4.599501 9.535000 5.743884 45 H 2.632087 3.930138 3.455480 7.854075 4.314700 46 H 2.745148 4.782148 4.140264 8.473056 5.014228 47 H 2.699054 4.526417 4.395799 9.382491 5.560955 48 H 3.427902 5.713562 5.374887 10.150473 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884258 6.673727 27 C 8.706274 9.618471 9.368539 8.137979 7.045788 28 C 10.083270 10.999942 10.732041 9.483130 8.411863 29 C 10.820284 11.833696 11.693543 10.504171 9.355619 30 C 10.279732 11.387009 11.407198 10.315792 9.085076 31 C 8.923790 10.050472 10.126112 9.084362 7.825473 32 H 8.968568 9.532299 9.245825 8.346894 7.705929 33 H 8.978000 10.028292 10.214284 9.379853 8.252113 34 H 5.148611 6.027081 5.843525 4.702646 3.516915 35 H 6.802562 8.064264 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285868 9.086421 8.704384 7.417406 6.422625 42 H 11.894830 12.899576 12.733647 11.524867 10.396042 43 H 10.990774 12.148257 12.253188 11.211726 9.951177 44 H 6.708168 7.877780 8.206348 7.444982 6.197170 45 H 5.311045 6.356364 6.568019 5.796259 4.630532 46 H 6.362421 7.338235 7.212561 6.061855 4.842140 47 H 6.749070 7.894653 8.044980 7.085640 5.785041 48 H 7.780549 8.868215 8.852697 7.736782 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137129 5.136039 5.710478 6.256671 6.252351 33 H 3.395647 4.310084 4.739983 4.451017 3.559702 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234963 8.256363 9.528701 9.938638 9.113831 37 H 8.326449 9.154171 10.513559 11.135997 10.473264 38 H 10.034364 10.646033 12.028420 12.830125 12.335305 39 H 8.099995 8.171440 9.468242 10.583397 10.535070 40 H 5.844686 6.096455 7.444655 8.443683 8.269344 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198103 5.176686 5.237492 4.263848 45 H 3.443717 4.433328 5.668800 6.124722 5.451711 46 H 3.360040 3.611565 4.716424 5.485153 5.324311 47 H 3.995879 4.610890 5.522436 5.912919 5.448101 48 H 2.664136 3.038785 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715427 0.000000 33 H 2.933258 4.152842 0.000000 34 H 4.416138 5.390214 5.247597 0.000000 35 H 2.804533 7.004068 4.398965 3.488094 0.000000 36 H 7.763940 9.350255 8.015649 5.249463 5.199872 37 H 9.099214 9.417983 9.050805 5.696290 6.829032 38 H 10.984209 10.354126 10.832742 7.057165 8.936679 39 H 9.376432 8.350486 9.752218 4.963190 8.037914 40 H 7.066505 7.169781 7.724118 2.689796 5.584951 41 H 3.358345 5.063936 5.009550 3.154515 4.414019 42 H 3.376745 6.940007 5.224813 6.904382 5.947382 43 H 2.129402 6.930893 3.786192 6.532395 4.530778 44 H 2.972308 5.153516 2.540644 3.533886 2.451023 45 H 4.130951 4.682945 3.704679 2.395970 3.255688 46 H 4.353308 7.438582 6.392963 2.552154 3.054041 47 H 4.500929 8.579366 6.691770 3.836275 2.508405 48 H 3.199531 7.594393 5.775801 3.651986 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465913 0.000000 41 H 8.175457 8.844510 10.137677 7.346912 5.421280 42 H 10.993847 12.213992 13.900781 11.565368 9.465191 43 H 9.610824 11.099768 13.062888 11.484741 9.181683 44 H 5.522411 6.720060 8.685354 7.982342 5.776444 45 H 4.826683 5.504139 7.207112 6.317752 4.271532 46 H 5.799776 6.801716 8.358186 6.287581 3.971229 47 H 5.429606 6.936232 8.818148 7.500432 5.133890 48 H 6.718162 8.072206 9.856829 7.990606 5.625312 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715950 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371170 6.436790 6.187900 4.651745 4.332314 47 H 4.719874 6.816328 6.074713 4.766474 4.906614 48 H 3.315583 5.103889 4.705185 4.427659 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840485412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441954644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000011 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1711 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2370 620. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000154 0.000005841 0.000002308 2 9 0.000002992 0.000004404 0.000002045 3 9 -0.000002861 -0.000002595 -0.000001363 4 8 -0.000000986 -0.000001309 -0.000000744 5 7 0.000005169 -0.000001127 0.000000042 6 7 0.000004852 -0.000004044 -0.000001132 7 7 0.000007537 -0.000003222 -0.000000556 8 7 -0.000001502 0.000001293 0.000000322 9 7 -0.000003688 -0.000007624 -0.000003382 10 6 0.000006291 -0.000004871 -0.000000898 11 6 0.000006518 -0.000000988 0.000000490 12 6 0.000003264 0.000000595 0.000000620 13 6 0.000000106 0.000000607 0.000000284 14 6 -0.000001091 0.000003384 0.000001153 15 6 -0.000004245 0.000003492 0.000000877 16 6 -0.000000993 0.000003319 0.000001247 17 6 -0.000000310 0.000004176 0.000001573 18 6 -0.000001045 0.000001850 0.000000611 19 6 -0.000003314 -0.000005952 -0.000002808 20 6 -0.000001648 -0.000000238 -0.000000287 21 6 -0.000000884 0.000000043 -0.000000069 22 6 -0.000001356 -0.000001924 -0.000000899 23 6 -0.000002663 -0.000004098 -0.000001892 24 6 -0.000003482 -0.000004311 -0.000002000 25 6 -0.000002997 -0.000002383 -0.000001304 26 6 0.000000199 0.000000824 0.000000366 27 6 -0.000001312 -0.000000962 -0.000000523 28 6 -0.000001493 -0.000000810 -0.000000431 29 6 -0.000000070 0.000000970 0.000000341 30 6 0.000001340 0.000002808 0.000001247 31 6 0.000001339 0.000002763 0.000001201 32 1 0.000006829 -0.000006943 -0.000001950 33 1 0.000007097 0.000000947 0.000001191 34 1 -0.000001419 -0.000001321 -0.000000537 35 1 -0.000000131 0.000004897 0.000001884 36 1 0.000000150 0.000005091 0.000002006 37 1 0.000000212 0.000001646 0.000000677 38 1 -0.000000770 -0.000001681 -0.000000735 39 1 -0.000004564 -0.000005971 -0.000002872 40 1 -0.000003599 -0.000002568 -0.000001437 41 1 -0.000002437 -0.000002374 -0.000001226 42 1 -0.000000263 0.000001011 0.000000354 43 1 0.000002471 0.000004225 0.000001940 44 1 0.000004152 0.000002434 0.000001412 45 1 0.000003250 0.000000118 0.000000423 46 1 -0.000005209 0.000001797 0.000000115 47 1 -0.000005173 0.000005195 0.000001436 48 1 -0.000004418 0.000003586 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007624 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000049 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -1.26D-10 DEPred=-3.75D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00246 0.00338 0.00360 0.00694 Eigenvalues --- 0.00852 0.01122 0.01328 0.01682 0.01773 Eigenvalues --- 0.01836 0.01890 0.01937 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02245 Eigenvalues --- 0.02248 0.02256 0.02263 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02555 Eigenvalues --- 0.02625 0.02667 0.03367 0.03839 0.04663 Eigenvalues --- 0.04831 0.04975 0.05399 0.05480 0.05619 Eigenvalues --- 0.05696 0.05968 0.06026 0.06607 0.06939 Eigenvalues --- 0.07535 0.08333 0.08567 0.09616 0.12744 Eigenvalues --- 0.15550 0.15690 0.15876 0.15930 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16061 0.16135 0.16209 0.16406 0.16955 Eigenvalues --- 0.19095 0.19406 0.20592 0.22043 0.22251 Eigenvalues --- 0.22776 0.23024 0.23072 0.23591 0.23990 Eigenvalues --- 0.24115 0.24587 0.24957 0.24998 0.25082 Eigenvalues --- 0.25189 0.25548 0.25815 0.26136 0.26315 Eigenvalues --- 0.29442 0.30018 0.30602 0.31128 0.32740 Eigenvalues --- 0.33662 0.34348 0.34710 0.34952 0.35022 Eigenvalues --- 0.35094 0.35194 0.35351 0.35841 0.35949 Eigenvalues --- 0.35973 0.35993 0.36028 0.36067 0.36210 Eigenvalues --- 0.36405 0.36478 0.36641 0.37038 0.38505 Eigenvalues --- 0.39049 0.40149 0.41210 0.42249 0.42925 Eigenvalues --- 0.43356 0.44096 0.46115 0.46298 0.46883 Eigenvalues --- 0.47241 0.47573 0.47739 0.47960 0.48416 Eigenvalues --- 0.48867 0.49505 0.50222 0.52616 0.52949 Eigenvalues --- 0.53516 0.54171 0.54511 0.56027 0.60175 Eigenvalues --- 0.64315 0.67275 1.28531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.71992319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52699 0.47301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 -0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R38 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 -0.00000 0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 0.00000 -0.00000 0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 0.00000 2.08567 A47 2.20820 0.00000 -0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 -0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 -0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 -0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 -0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 -0.00000 0.00000 2.10375 A67 2.13462 0.00000 -0.00000 0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 0.00000 2.09047 A71 2.10334 -0.00000 -0.00000 0.00000 0.00000 2.10334 A72 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 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0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.778144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902689 8.103415 6.707359 2 9 0 -1.697001 11.031342 3.033317 3 9 0 2.321680 9.168298 -0.073677 4 8 0 1.177104 8.315083 4.493232 5 7 0 1.079502 11.286950 4.980478 6 7 0 2.365775 11.070346 5.323364 7 7 0 2.157529 13.025850 4.211451 8 7 0 -0.480710 7.326356 6.511798 9 7 0 3.577543 4.015317 12.028163 10 6 0 2.968083 12.140448 4.841984 11 6 0 0.976248 12.449065 4.316288 12 6 0 0.046935 10.313920 5.241100 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258354 8.319586 4.396130 15 6 0 -1.263082 7.089968 3.487264 16 6 0 -1.428189 7.895643 5.824562 17 6 0 -2.170585 7.374872 8.072484 18 6 0 -0.877308 7.027776 7.795508 19 6 0 2.820984 4.525305 11.312745 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209780 6.269738 10.078394 22 6 0 0.686051 5.658907 10.933819 23 6 0 1.889906 5.153181 10.432334 24 6 0 2.181788 5.265547 9.070264 25 6 0 1.276012 5.876123 8.223184 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221571 9.170871 1.995445 28 6 0 1.318250 9.627101 0.694056 29 6 0 0.425105 10.532916 0.153629 30 6 0 -0.603146 11.000365 0.960310 31 6 0 -0.697121 10.542552 2.259206 32 1 0 4.028942 12.289691 4.956906 33 1 0 0.036013 12.825309 3.949074 34 1 0 0.990442 7.853038 5.328557 35 1 0 -2.085187 8.975603 4.125579 36 1 0 -2.727380 7.232331 8.982250 37 1 0 -1.128330 6.670729 10.482284 38 1 0 0.463858 5.576394 11.987640 39 1 0 3.111363 4.873653 8.683857 40 1 0 1.495460 5.957864 7.169240 41 1 0 1.937463 8.463528 2.382131 42 1 0 0.535746 10.864239 -0.867927 43 1 0 -1.327371 11.713815 0.596293 44 1 0 -0.907528 10.831620 5.209935 45 1 0 0.199413 9.921299 6.243553 46 1 0 -0.412940 6.452165 3.721830 47 1 0 -2.178836 6.518877 3.627762 48 1 0 -1.198183 7.387804 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850260 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646706 4.215435 4.784839 0.000000 5 N 5.382830 3.400844 5.619269 3.013126 0.000000 6 N 6.202810 4.663902 5.722568 3.113444 1.348698 7 N 7.487706 4.497051 5.768013 4.819954 2.185708 8 N 2.551088 5.225525 7.390171 2.792944 4.523881 9 N 9.328286 12.567922 13.213059 9.001405 10.430087 10 C 7.365000 5.124880 5.780591 4.238236 2.077108 11 C 6.296670 3.286672 5.643174 4.142639 1.342506 12 C 3.966930 2.903500 5.893536 2.414940 1.442534 13 C 3.993457 2.855920 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437397 3.822601 15 C 3.752919 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955659 4.301389 17 C 1.711817 6.243977 9.474004 4.990197 5.952135 18 C 2.538353 6.275261 8.760105 4.096682 5.467546 19 C 8.171468 11.458169 12.306799 7.973113 9.426039 20 C 3.975386 7.547048 9.487654 4.770104 6.243073 21 C 4.688071 8.632370 10.857002 6.107448 7.267971 22 C 6.059508 9.846823 11.668594 6.984094 8.201947 23 C 6.748947 10.107627 11.255393 6.765992 8.246370 24 C 6.284006 9.205114 9.942973 5.590911 7.361975 25 C 4.971931 7.896189 8.987199 4.457674 6.311165 26 C 5.204323 2.363644 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640698 3.661748 28 C 7.503183 4.066421 1.344167 4.021821 4.602772 29 C 7.741323 3.611699 2.347519 4.931170 4.929024 30 C 6.834383 2.344107 3.602805 4.781377 4.367515 31 C 5.531725 1.355701 4.055130 3.669497 3.334043 32 H 8.284715 6.170094 6.161542 4.913805 3.115324 33 H 6.208091 2.657116 5.897502 4.684051 2.125844 34 H 4.137663 4.753114 5.717188 0.972676 3.452657 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133300 10.547549 6.047201 6.851748 37 H 4.410329 8.650170 11.382827 6.624778 7.513580 38 H 6.752840 10.705403 12.721189 8.010948 9.060341 39 H 7.106809 9.641893 9.785805 5.757268 7.679443 40 H 4.915327 7.282708 7.965512 3.580343 5.776059 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888820 43 H 7.270608 2.557632 4.499343 5.745425 5.019594 44 H 3.696762 2.323967 6.411785 3.345492 2.051405 45 H 3.625308 3.890269 6.706596 2.568937 2.057891 46 H 4.223608 4.805385 5.409381 2.567833 5.214089 47 H 3.538169 4.576884 6.401151 3.903554 5.931368 48 H 4.648460 3.724713 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688507 0.000000 9 N 9.807964 12.012790 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864178 0.000000 11 C 2.201330 1.318749 5.760654 11.720403 2.083028 12 C 2.440485 3.587388 3.289167 9.909683 3.468228 13 C 3.197761 4.419906 2.953628 9.960091 4.223813 14 C 4.643356 5.818186 2.463186 10.008025 5.714940 15 C 5.690631 6.889102 3.133016 10.287472 6.726468 16 C 4.972334 6.463631 1.301575 8.865605 6.189591 17 C 6.464731 8.097759 2.300820 7.744352 7.717042 18 C 5.742078 7.617913 1.376355 6.843681 7.046258 19 C 8.883551 11.096297 6.464996 1.159436 9.994138 20 C 6.221875 8.289712 2.455755 5.377741 7.517190 21 C 7.231158 9.255821 3.729672 4.819526 8.484341 22 C 7.973855 10.081038 4.867853 3.501386 9.183055 23 C 7.832042 10.037426 5.070810 2.586411 9.013123 24 C 6.911499 9.155925 4.228662 3.501481 8.109308 25 C 6.047851 8.245585 2.849226 4.820530 7.316924 26 C 3.619710 4.165591 4.409662 11.309557 4.257381 27 C 3.999032 4.543960 5.166956 11.523271 4.468946 28 C 4.960923 4.962656 6.509670 12.847509 5.122906 29 C 5.548080 5.067735 7.178359 13.907607 5.570599 30 C 5.277843 4.721635 6.658254 13.739229 5.396375 31 C 4.364512 4.257589 5.336224 12.502402 4.760014 32 H 2.094568 2.144718 6.883991 10.893654 1.077452 33 H 3.224338 2.147066 6.088763 12.467160 3.140598 34 H 3.498949 5.419225 1.960036 8.142844 4.746546 35 H 5.062973 5.866218 3.314876 10.914292 6.005415 36 H 7.352417 8.954760 3.340584 7.705765 8.583106 37 H 7.627573 9.513558 4.076030 5.620160 8.860666 38 H 8.843833 10.901010 5.825755 3.483337 10.020895 39 H 7.088570 9.347220 4.861747 3.484027 8.221121 40 H 5.504742 7.690467 2.492037 5.631846 6.768241 41 H 3.953455 4.920328 4.918828 10.748134 4.542334 42 H 6.459378 5.753505 8.246826 14.915408 6.336249 43 H 6.033123 5.189926 7.413489 14.629173 6.054654 44 H 3.283957 3.899512 3.763495 10.633254 4.107162 45 H 2.619195 4.195461 2.695969 8.930515 3.815042 46 H 5.622612 7.075336 2.924504 9.531912 6.711380 47 H 6.651649 7.841266 3.442865 10.486679 7.717977 48 H 5.879069 6.795459 4.132720 11.228092 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503748 1.499663 2.477767 17 C 7.054005 4.644581 4.772099 3.903873 4.682838 18 C 6.703060 4.263563 4.238172 3.656466 4.325928 19 C 10.730305 8.835626 8.880661 8.881280 9.192130 20 C 7.544530 5.242677 5.249535 4.912655 5.438137 21 C 8.531859 6.310367 6.508823 6.131029 6.724970 22 C 9.485893 7.381373 7.567706 7.321291 7.829319 23 C 9.564032 7.548422 7.584619 7.508224 7.869337 24 C 8.698077 6.686267 6.540799 6.558145 6.809224 25 C 7.652272 5.486118 5.286622 5.199987 5.509025 26 C 3.290237 2.527701 1.516850 2.516212 3.004204 27 C 4.024060 3.636015 2.525889 3.554997 3.567798 28 C 4.604456 4.771118 3.793533 4.696151 4.571907 29 C 4.615530 5.106205 4.334308 5.072640 5.081043 30 C 3.981935 4.383945 3.832050 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118616 6.635638 7.563232 33 H 1.077240 2.824274 3.703234 4.709223 5.898733 34 H 4.706204 2.637005 1.919493 2.478744 3.008489 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918483 5.584731 5.821828 4.936867 5.688524 37 H 8.708497 6.490308 6.815705 6.306894 7.008868 38 H 10.312409 8.254319 8.534757 8.253614 8.805090 39 H 9.001180 7.130203 6.869217 7.025203 7.145096 40 H 7.109473 4.979073 4.551624 4.566329 4.737949 41 H 4.533145 3.895093 2.722534 3.780232 3.653967 42 H 5.438916 6.153210 5.413662 6.115909 6.037268 43 H 4.436847 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734458 27 C 4.827998 7.187679 6.529846 10.533351 7.362481 28 C 6.071488 8.466741 7.874490 11.876156 8.738690 29 C 6.522989 8.911740 8.507680 12.897966 9.517529 30 C 5.829317 8.135360 7.910535 12.681640 9.046931 31 C 4.500261 6.782292 6.560241 11.425887 7.714577 32 H 7.059799 8.502729 7.734125 10.106510 8.040418 33 H 5.473842 7.181841 7.017164 11.439833 8.010370 34 H 2.469334 4.213059 3.202404 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102207 6.268092 9.800311 6.919759 42 H 7.580172 9.971502 9.579681 13.920244 10.585971 43 H 6.474828 8.685094 8.601757 13.554552 9.808966 44 H 3.044473 4.662468 4.599493 9.534973 5.743868 45 H 2.632095 3.930161 3.455484 7.854050 4.314692 46 H 2.745149 4.782143 4.140269 8.473078 5.014239 47 H 2.699052 4.526405 4.395800 9.382510 5.560963 48 H 3.427902 5.713556 5.374890 10.150490 6.474978 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.998999 7.884248 6.673717 27 C 8.706286 9.618482 9.368543 8.137975 7.045783 28 C 10.083281 10.999954 10.732046 9.483128 8.411860 29 C 10.820293 11.833705 11.693544 10.504166 9.355613 30 C 10.279739 11.387014 11.407196 10.315782 9.085066 31 C 8.923796 10.050476 10.126107 9.084350 7.825461 32 H 8.968625 9.532350 9.245841 8.346873 7.705910 33 H 8.978000 10.028286 10.214261 9.379816 8.252078 34 H 5.148623 6.027091 5.843526 4.702636 3.516903 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909712 4.235067 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285882 9.086435 8.704392 7.417406 6.422623 42 H 11.894839 12.899585 12.733650 11.524863 10.396038 43 H 10.990779 12.148260 12.253183 11.211715 9.951167 44 H 6.708168 7.877773 8.206325 7.444944 6.197134 45 H 5.311059 6.356367 6.567999 5.796218 4.630492 46 H 6.362426 7.338244 7.212581 6.061883 4.842166 47 H 6.749067 7.894656 8.044997 7.085669 5.785068 48 H 7.780551 8.868222 8.852712 7.736803 6.467261 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137106 5.136012 5.710440 6.256626 6.252310 33 H 3.395673 4.310120 4.740022 4.451052 3.559727 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234968 8.256367 9.528704 9.938641 9.113834 37 H 8.326466 9.154190 10.513577 11.136013 10.473278 38 H 10.034376 10.646049 12.028435 12.830138 12.335314 39 H 8.099978 8.171429 9.468233 10.583385 10.535054 40 H 5.844666 6.096440 7.444643 8.443670 8.269327 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124720 5.451710 46 H 3.360039 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715396 0.000000 33 H 2.933278 4.152841 0.000000 34 H 4.416138 5.390222 5.247608 0.000000 35 H 2.804533 7.004059 4.398963 3.488095 0.000000 36 H 7.763944 9.350303 8.015647 5.249471 5.199871 37 H 9.099229 9.418067 9.050822 5.696310 6.829035 38 H 10.984217 10.354197 10.832745 7.057179 8.936680 39 H 9.376412 8.350433 9.752168 4.963172 8.037911 40 H 7.066485 7.169727 7.724070 2.689766 5.584949 41 H 3.358345 5.063919 5.009586 3.154517 4.414017 42 H 3.376745 6.939957 5.224847 6.904383 5.947381 43 H 2.129402 6.930849 3.786208 6.532395 4.530778 44 H 2.972311 5.153516 2.540637 3.533881 2.451021 45 H 4.130950 4.682951 3.704673 2.395965 3.255695 46 H 4.353308 7.438578 6.392978 2.552156 3.054041 47 H 4.500931 8.579360 6.691777 3.836276 2.508405 48 H 3.199534 7.594378 5.775817 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685989 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465912 0.000000 41 H 8.175462 8.844530 10.137695 7.346904 5.421267 42 H 10.993850 12.214007 13.900794 11.565358 9.465180 43 H 9.610827 11.099782 13.062895 11.484723 9.181665 44 H 5.522418 6.720077 8.685355 7.982292 5.776394 45 H 4.826710 5.504176 7.207126 6.317695 4.271470 46 H 5.799769 6.801713 8.358192 6.287617 3.971267 47 H 5.429591 6.936216 8.818144 7.500471 5.133931 48 H 6.718154 8.072203 9.856832 7.990632 5.625338 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371167 6.436791 6.187902 4.651742 4.332316 47 H 4.719871 6.816330 6.074717 4.766471 4.906619 48 H 3.315581 5.103891 4.705188 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841206773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442675974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2724 401. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000120 0.000005905 0.000002318 2 9 0.000002971 0.000004404 0.000002058 3 9 -0.000002879 -0.000002580 -0.000001348 4 8 -0.000001117 -0.000001420 -0.000000657 5 7 0.000004795 -0.000001419 0.000000099 6 7 0.000004730 -0.000003808 -0.000000932 7 7 0.000007756 -0.000003201 -0.000000352 8 7 -0.000001512 0.000001310 0.000000369 9 7 -0.000003689 -0.000007632 -0.000003400 10 6 0.000006431 -0.000004801 -0.000001230 11 6 0.000006661 -0.000001021 0.000000375 12 6 0.000003257 0.000000605 0.000000594 13 6 0.000000250 0.000000866 0.000000341 14 6 -0.000001158 0.000003278 0.000001133 15 6 -0.000004206 0.000003457 0.000000869 16 6 -0.000000936 0.000003272 0.000001171 17 6 -0.000000183 0.000004193 0.000001615 18 6 -0.000001128 0.000001788 0.000000601 19 6 -0.000003227 -0.000006036 -0.000002700 20 6 -0.000001667 -0.000000190 -0.000000295 21 6 -0.000000826 0.000000024 -0.000000098 22 6 -0.000001406 -0.000001845 -0.000000880 23 6 -0.000002758 -0.000004036 -0.000001890 24 6 -0.000003527 -0.000004312 -0.000002146 25 6 -0.000003005 -0.000002401 -0.000001275 26 6 0.000000094 0.000000874 0.000000342 27 6 -0.000001365 -0.000000922 -0.000000498 28 6 -0.000001488 -0.000000787 -0.000000524 29 6 -0.000000113 0.000000977 0.000000381 30 6 0.000001369 0.000002754 0.000001276 31 6 0.000001514 0.000002627 0.000001189 32 1 0.000006779 -0.000006935 -0.000001923 33 1 0.000007056 0.000000912 0.000001154 34 1 -0.000001366 -0.000001217 -0.000000646 35 1 -0.000000136 0.000004897 0.000001907 36 1 0.000000167 0.000005067 0.000001996 37 1 0.000000213 0.000001700 0.000000688 38 1 -0.000000742 -0.000001669 -0.000000749 39 1 -0.000004550 -0.000006014 -0.000002871 40 1 -0.000003617 -0.000002599 -0.000001424 41 1 -0.000002397 -0.000002386 -0.000001203 42 1 -0.000000256 0.000000999 0.000000372 43 1 0.000002449 0.000004236 0.000001931 44 1 0.000004239 0.000002408 0.000001437 45 1 0.000003249 0.000000094 0.000000388 46 1 -0.000005248 0.000001810 0.000000103 47 1 -0.000005185 0.000005194 0.000001434 48 1 -0.000004411 0.000003580 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007756 RMS 0.000002882 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 0.000000023 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= -3.77D-11 DEPred=-2.78D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00243 0.00304 0.00347 0.00694 Eigenvalues --- 0.00849 0.01115 0.01320 0.01681 0.01768 Eigenvalues --- 0.01832 0.01882 0.01937 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02245 Eigenvalues --- 0.02247 0.02256 0.02263 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02556 Eigenvalues --- 0.02618 0.02656 0.03363 0.03810 0.04667 Eigenvalues --- 0.04828 0.04974 0.05394 0.05473 0.05619 Eigenvalues --- 0.05696 0.05969 0.06000 0.06600 0.06863 Eigenvalues --- 0.07521 0.08295 0.08545 0.09614 0.12731 Eigenvalues --- 0.15488 0.15694 0.15870 0.15918 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16016 Eigenvalues --- 0.16062 0.16134 0.16180 0.16392 0.16969 Eigenvalues --- 0.19091 0.19396 0.20610 0.22045 0.22240 Eigenvalues --- 0.22747 0.23002 0.23062 0.23586 0.23991 Eigenvalues --- 0.24126 0.24592 0.24958 0.24995 0.25083 Eigenvalues --- 0.25183 0.25561 0.25807 0.26132 0.26252 Eigenvalues --- 0.29398 0.30021 0.30552 0.31121 0.32740 Eigenvalues --- 0.33663 0.34361 0.34697 0.34950 0.35021 Eigenvalues --- 0.35090 0.35187 0.35341 0.35840 0.35949 Eigenvalues --- 0.35973 0.35993 0.36028 0.36068 0.36200 Eigenvalues --- 0.36403 0.36479 0.36634 0.37055 0.38492 Eigenvalues --- 0.39066 0.40141 0.41207 0.42254 0.42924 Eigenvalues --- 0.43311 0.44064 0.46111 0.46288 0.46871 Eigenvalues --- 0.47239 0.47576 0.47728 0.47963 0.48403 Eigenvalues --- 0.48869 0.49458 0.50216 0.52573 0.52917 Eigenvalues --- 0.53478 0.54180 0.54520 0.56014 0.60156 Eigenvalues --- 0.64233 0.67345 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.21289967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19396583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.519340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103434 6.707365 2 9 0 -1.697012 11.031330 3.033305 3 9 0 2.321696 9.168306 -0.073667 4 8 0 1.177107 8.315097 4.493239 5 7 0 1.079487 11.286959 4.980483 6 7 0 2.365756 11.070366 5.323393 7 7 0 2.157520 13.025856 4.211456 8 7 0 -0.480709 7.326352 6.511795 9 7 0 3.577538 4.015287 12.028147 10 6 0 2.968067 12.140465 4.842013 11 6 0 0.976240 12.449067 4.316278 12 6 0 0.046921 10.313927 5.241097 13 6 0 0.063432 9.133616 4.239871 14 6 0 -1.258351 8.319582 4.396128 15 6 0 -1.263068 7.089961 3.487267 16 6 0 -1.428187 7.895643 5.824561 17 6 0 -2.170575 7.374892 8.072490 18 6 0 -0.877303 7.027783 7.795509 19 6 0 2.820981 4.525282 11.312733 20 6 0 0.069025 6.385151 8.712401 21 6 0 -0.209758 6.269771 10.078399 22 6 0 0.686071 5.658933 10.933820 23 6 0 1.889905 5.153166 10.432325 24 6 0 2.181768 5.265500 9.070249 25 6 0 1.275995 5.876085 8.223172 26 6 0 0.193141 9.629454 2.812231 27 6 0 1.221578 9.170877 1.995450 28 6 0 1.318259 9.627103 0.694060 29 6 0 0.425109 10.532910 0.153626 30 6 0 -0.603149 11.000353 0.960301 31 6 0 -0.697125 10.542544 2.259199 32 1 0 4.028923 12.289714 4.956952 33 1 0 0.036009 12.825301 3.949043 34 1 0 0.990444 7.853048 5.328563 35 1 0 -2.085188 8.975594 4.125573 36 1 0 -2.727366 7.232360 8.982260 37 1 0 -1.128291 6.670795 10.482296 38 1 0 0.463894 5.576445 11.987646 39 1 0 3.111327 4.873575 8.683834 40 1 0 1.495427 5.957801 7.169223 41 1 0 1.937474 8.463541 2.382142 42 1 0 0.535752 10.864230 -0.867930 43 1 0 -1.327378 11.713797 0.596280 44 1 0 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6.243973 9.474002 4.990190 5.952115 18 C 2.538353 6.275262 8.760101 4.096677 5.467539 19 C 8.171468 11.458179 12.306789 7.973112 9.426052 20 C 3.975386 7.547052 9.487648 4.770101 6.243073 21 C 4.688072 8.632365 10.856989 6.107435 7.267948 22 C 6.059509 9.846821 11.668580 6.984082 8.201932 23 C 6.748947 10.107635 11.255384 6.765990 8.246379 24 C 6.284004 9.205130 9.942971 5.590921 7.362009 25 C 4.971929 7.896205 8.987199 4.457685 6.311197 26 C 5.204317 2.363644 3.615496 2.349790 2.869538 27 C 6.352250 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602776 29 C 7.741320 3.611699 2.347519 4.931170 4.929031 30 C 6.834379 2.344107 3.602805 4.781377 4.367524 31 C 5.531719 1.355701 4.055129 3.669497 3.334051 32 H 8.284685 6.170112 6.161570 4.913804 3.115324 33 H 6.208080 2.657117 5.897472 4.684036 2.125843 34 H 4.137657 4.753116 5.717187 0.972676 3.452656 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133294 10.547547 6.047193 6.851725 37 H 4.410330 8.650155 11.382809 6.624756 7.513535 38 H 6.752841 10.705397 12.721171 8.010932 9.060313 39 H 7.106807 9.641916 9.785809 5.757287 7.679497 40 H 4.915323 7.282732 7.965521 3.580371 5.776116 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888827 43 H 7.270603 2.557632 4.499343 5.745425 5.019604 44 H 3.696745 2.323965 6.411782 3.345492 2.051406 45 H 3.625279 3.890268 6.706598 2.568938 2.057890 46 H 4.223619 4.805385 5.409383 2.567835 5.214089 47 H 3.538189 4.576883 6.401153 3.903555 5.931368 48 H 4.648472 3.724712 4.678647 3.272334 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688510 0.000000 9 N 9.807970 12.012804 7.606751 0.000000 10 C 1.318946 1.355915 6.152878 10.864184 0.000000 11 C 2.201330 1.318749 5.760660 11.720423 2.083028 12 C 2.440485 3.587388 3.289175 9.909701 3.468228 13 C 3.197767 4.419903 2.953631 9.960095 4.223815 14 C 4.643359 5.818186 2.463185 10.008022 5.714942 15 C 5.690637 6.889102 3.133008 10.287455 6.726472 16 C 4.972326 6.463628 1.301575 8.865604 6.189584 17 C 6.464700 8.097739 2.300820 7.744351 7.717014 18 C 5.742061 7.617905 1.376355 6.843681 7.046242 19 C 8.883554 11.096309 6.464995 1.159436 9.994141 20 C 6.221863 8.289709 2.455755 5.377741 7.517179 21 C 7.231117 9.255793 3.729670 4.819526 8.484300 22 C 7.973822 10.081017 4.867851 3.501386 9.183021 23 C 7.832041 10.037434 5.070809 2.586411 9.013122 24 C 6.911529 9.155958 4.228662 3.501481 8.109339 25 C 6.047880 8.245616 2.849227 4.820530 7.316953 26 C 3.619726 4.165592 4.409663 11.309559 4.257393 27 C 3.999051 4.543956 5.166955 11.523266 4.468959 28 C 4.960945 4.962655 6.509669 12.847504 5.122925 29 C 5.548104 5.067742 7.178359 13.907605 5.570622 30 C 5.277866 4.721648 6.658255 13.739232 5.396398 31 C 4.364530 4.257599 5.336226 12.502407 4.760033 32 H 2.094568 2.144718 6.883988 10.893654 1.077452 33 H 3.224338 2.147066 6.088771 12.467185 3.140598 34 H 3.498949 5.419219 1.960035 8.142843 4.746542 35 H 5.062977 5.866223 3.314876 10.914293 6.005420 36 H 7.352380 8.954736 3.340584 7.705764 8.583071 37 H 7.627507 9.513506 4.076027 5.620161 8.860600 38 H 8.843784 10.900974 5.825753 3.483337 10.020844 39 H 7.088628 9.347277 4.861747 3.484027 8.221180 40 H 5.504804 7.690523 2.492039 5.631846 6.768301 41 H 3.953469 4.920318 4.918826 10.748126 4.542340 42 H 6.459404 5.753514 8.246825 14.915405 6.336275 43 H 6.033145 5.189943 7.413491 14.629178 6.054679 44 H 3.283956 3.899514 3.763508 10.633277 4.107162 45 H 2.619190 4.195461 2.695978 8.930538 3.815039 46 H 5.622617 7.075333 2.924494 9.531890 6.711382 47 H 6.651653 7.841267 3.442856 10.486660 7.717980 48 H 5.879079 6.795460 4.132713 11.228074 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892139 2.503747 1.499663 2.477768 17 C 7.053993 4.644567 4.772093 3.903874 4.682844 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730322 8.835642 8.880664 8.881278 9.192114 20 C 7.544534 5.242682 5.249535 4.912653 5.438130 21 C 8.531841 6.310354 6.508814 6.131026 6.724968 22 C 9.485883 7.381367 7.567699 7.321288 7.829314 23 C 9.564046 7.548436 7.584621 7.508221 7.869324 24 C 8.698112 6.686298 6.540812 6.558143 6.809203 25 C 7.652304 5.486149 5.286635 5.199986 5.509005 26 C 3.290230 2.527701 1.516850 2.516212 3.004204 27 C 4.024048 3.636015 2.525889 3.554997 3.567799 28 C 4.604445 4.771118 3.793533 4.696152 4.571908 29 C 4.615526 5.106206 4.334308 5.072641 5.081043 30 C 3.981937 4.383946 3.832051 4.406896 4.702363 31 C 3.265969 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118621 6.635641 7.563238 33 H 1.077241 2.824274 3.703224 4.709220 5.898725 34 H 4.706199 2.637007 1.919494 2.478743 3.008487 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918467 5.584714 5.821820 4.936868 5.688533 37 H 8.708458 6.490277 6.815685 6.306889 7.008873 38 H 10.312386 8.254304 8.534745 8.253610 8.805089 39 H 9.001234 7.130249 6.869237 7.025203 7.145069 40 H 7.109527 4.979123 4.551650 4.566329 4.737920 41 H 4.533130 3.895092 2.722534 3.780233 3.653969 42 H 5.438911 6.153211 5.413662 6.115910 6.037268 43 H 4.436853 5.042089 4.676264 5.095518 5.453604 44 H 2.638818 1.086271 2.183353 2.663772 4.134487 45 H 3.272222 1.087342 2.157241 2.846669 4.213364 46 H 6.184333 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257516 6.734457 27 C 4.827998 7.187675 6.529842 10.533347 7.362477 28 C 6.071487 8.466738 7.874487 11.876151 8.738686 29 C 6.522989 8.911737 8.507677 12.897963 9.517527 30 C 5.829317 8.135356 7.910534 12.681642 9.046931 31 C 4.500260 6.782288 6.560240 11.425892 7.714578 32 H 7.059791 8.502695 7.734105 10.106507 8.040401 33 H 5.473843 7.181837 7.017169 11.439856 8.010380 34 H 2.469332 4.213052 3.202400 7.087678 3.801854 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718322 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032816 2.677115 4.580162 2.144446 41 H 4.847724 7.102203 6.268088 9.800303 6.919754 42 H 7.580172 9.971499 9.579679 13.920240 10.585968 43 H 6.474827 8.685091 8.601756 13.554556 9.808967 44 H 3.044476 4.662460 4.599498 9.534995 5.743880 45 H 2.632088 3.930139 3.455480 7.854071 4.314698 46 H 2.745148 4.782149 4.140264 8.473058 5.014228 47 H 2.699053 4.526417 4.395800 9.382492 5.560956 48 H 3.427902 5.713562 5.374888 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.998999 7.884257 6.673727 27 C 8.706273 9.618471 9.368539 8.137979 7.045789 28 C 10.083270 10.999942 10.732041 9.483130 8.411864 29 C 10.820283 11.833695 11.693542 10.504171 9.355619 30 C 10.279731 11.387008 11.407197 10.315791 9.085076 31 C 8.923789 10.050470 10.126111 9.084361 7.825473 32 H 8.968576 9.532307 9.245833 8.346902 7.705936 33 H 8.977994 10.028286 10.214280 9.379851 8.252112 34 H 5.148611 6.027080 5.843525 4.702645 3.516914 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285868 9.086421 8.704384 7.417407 6.422626 42 H 11.894829 12.899575 12.733647 11.524867 10.396042 43 H 10.990772 12.148255 12.253186 11.211726 9.951177 44 H 6.708164 7.877775 8.206344 7.444978 6.197167 45 H 5.311043 6.356361 6.568016 5.796256 4.630530 46 H 6.362422 7.338236 7.212562 6.061856 4.842141 47 H 6.749071 7.894654 8.044981 7.085641 5.785041 48 H 7.780549 8.868215 8.852698 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137123 5.136032 5.710467 6.256658 6.252340 33 H 3.395655 4.310094 4.739994 4.451028 3.559710 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234963 8.256363 9.528701 9.938638 9.113830 37 H 8.326448 9.154171 10.513559 11.135996 10.473263 38 H 10.034363 10.646033 12.028419 12.830124 12.335303 39 H 8.099994 8.171440 9.468242 10.583397 10.535070 40 H 5.844686 6.096456 7.444656 8.443684 8.269344 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237493 4.263850 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360040 3.611566 4.716425 5.485154 5.324312 47 H 3.995879 4.610891 5.522437 5.912920 5.448102 48 H 2.664136 3.038786 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715418 0.000000 33 H 2.933264 4.152841 0.000000 34 H 4.416138 5.390218 5.247601 0.000000 35 H 2.804533 7.004065 4.398964 3.488094 0.000000 36 H 7.763940 9.350261 8.015642 5.249464 5.199872 37 H 9.099213 9.417990 9.050797 5.696290 6.829031 38 H 10.984207 10.354134 10.832735 7.057164 8.936678 39 H 9.376431 8.350494 9.752218 4.963189 8.037914 40 H 7.066505 7.169788 7.724119 2.689795 5.584951 41 H 3.358345 5.063932 5.009560 3.154515 4.414018 42 H 3.376744 6.939993 5.224823 6.904382 5.947382 43 H 2.129402 6.930880 3.786197 6.532395 4.530778 44 H 2.972309 5.153516 2.540641 3.533886 2.451022 45 H 4.130951 4.682947 3.704677 2.395970 3.255690 46 H 4.353308 7.438582 6.392968 2.552153 3.054041 47 H 4.500930 8.579365 6.691772 3.836274 2.508405 48 H 3.199533 7.594390 5.775806 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685994 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465913 0.000000 41 H 8.175458 8.844510 10.137677 7.346912 5.421281 42 H 10.993847 12.213991 13.900780 11.565368 9.465192 43 H 9.610823 11.099767 13.062886 11.484741 9.181683 44 H 5.522408 6.720055 8.685349 7.982338 5.776441 45 H 4.826685 5.504138 7.207109 6.317749 4.271530 46 H 5.799776 6.801717 8.358187 6.287582 3.971229 47 H 5.429606 6.936232 8.818149 7.500433 5.133890 48 H 6.718162 8.072206 9.856829 7.990606 5.625312 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478450 7.181603 6.118475 1.767023 0.000000 46 H 3.371170 6.436791 6.187901 4.651744 4.332314 47 H 4.719874 6.816330 6.074714 4.766473 4.906615 48 H 3.315583 5.103890 4.705186 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841273492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442742709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3460 3290. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000058 0.000005877 0.000002330 2 9 0.000002967 0.000004413 0.000002079 3 9 -0.000002921 -0.000002573 -0.000001316 4 8 -0.000001020 -0.000001374 -0.000000735 5 7 0.000005085 -0.000001189 0.000000047 6 7 0.000004911 -0.000003919 -0.000000994 7 7 0.000007560 -0.000003191 -0.000000372 8 7 -0.000001526 0.000001335 0.000000390 9 7 -0.000003769 -0.000007564 -0.000003468 10 6 0.000006323 -0.000004986 -0.000001104 11 6 0.000006533 -0.000000915 0.000000329 12 6 0.000003198 0.000000567 0.000000616 13 6 0.000000151 0.000000667 0.000000397 14 6 -0.000001139 0.000003309 0.000001116 15 6 -0.000004209 0.000003484 0.000000881 16 6 -0.000000836 0.000003265 0.000001282 17 6 -0.000000261 0.000004178 0.000001609 18 6 -0.000001039 0.000001829 0.000000485 19 6 -0.000002999 -0.000006188 -0.000002490 20 6 -0.000001650 -0.000000234 -0.000000273 21 6 -0.000000901 0.000000052 -0.000000153 22 6 -0.000001552 -0.000001837 -0.000000833 23 6 -0.000002754 -0.000004018 -0.000001999 24 6 -0.000003473 -0.000004262 -0.000002235 25 6 -0.000003045 -0.000002356 -0.000001291 26 6 0.000000226 0.000000781 0.000000407 27 6 -0.000001245 -0.000000982 -0.000000615 28 6 -0.000001483 -0.000000808 -0.000000481 29 6 -0.000000071 0.000000945 0.000000387 30 6 0.000001397 0.000002800 0.000001158 31 6 0.000001287 0.000002818 0.000001186 32 1 0.000006820 -0.000006941 -0.000001943 33 1 0.000007082 0.000000933 0.000001192 34 1 -0.000001425 -0.000001255 -0.000000586 35 1 -0.000000148 0.000004922 0.000001881 36 1 0.000000148 0.000005074 0.000001998 37 1 0.000000216 0.000001629 0.000000683 38 1 -0.000000760 -0.000001714 -0.000000699 39 1 -0.000004517 -0.000005979 -0.000002852 40 1 -0.000003592 -0.000002566 -0.000001402 41 1 -0.000002438 -0.000002376 -0.000001209 42 1 -0.000000265 0.000001007 0.000000373 43 1 0.000002464 0.000004229 0.000001954 44 1 0.000004179 0.000002435 0.000001417 45 1 0.000003253 0.000000086 0.000000432 46 1 -0.000005227 0.000001807 0.000000111 47 1 -0.000005183 0.000005198 0.000001438 48 1 -0.000004414 0.000003590 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007564 RMS 0.000002881 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 0.000000064 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= 3.82D-11 DEPred=-7.52D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00246 0.00337 0.00391 0.00694 Eigenvalues --- 0.00852 0.01128 0.01333 0.01681 0.01776 Eigenvalues --- 0.01835 0.01889 0.01938 0.02113 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02232 0.02246 Eigenvalues --- 0.02247 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02557 Eigenvalues --- 0.02624 0.02660 0.03362 0.03839 0.04669 Eigenvalues --- 0.04837 0.04974 0.05399 0.05474 0.05617 Eigenvalues --- 0.05697 0.05967 0.06009 0.06613 0.06922 Eigenvalues --- 0.07543 0.08335 0.08562 0.09615 0.12744 Eigenvalues --- 0.15556 0.15695 0.15856 0.15916 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16016 Eigenvalues --- 0.16064 0.16129 0.16158 0.16405 0.16961 Eigenvalues --- 0.19091 0.19410 0.20602 0.22045 0.22242 Eigenvalues --- 0.22779 0.23017 0.23065 0.23593 0.23993 Eigenvalues --- 0.24119 0.24589 0.24956 0.24999 0.25088 Eigenvalues --- 0.25174 0.25572 0.25818 0.26133 0.26313 Eigenvalues --- 0.29457 0.30024 0.30579 0.31157 0.32751 Eigenvalues --- 0.33696 0.34354 0.34717 0.34953 0.35020 Eigenvalues --- 0.35092 0.35205 0.35344 0.35842 0.35949 Eigenvalues --- 0.35974 0.35993 0.36029 0.36073 0.36206 Eigenvalues --- 0.36404 0.36479 0.36639 0.37058 0.38507 Eigenvalues --- 0.39068 0.40131 0.41253 0.42268 0.42921 Eigenvalues --- 0.43318 0.44082 0.46114 0.46306 0.46887 Eigenvalues --- 0.47250 0.47584 0.47767 0.47973 0.48425 Eigenvalues --- 0.48866 0.49497 0.50232 0.52621 0.52883 Eigenvalues --- 0.53532 0.54199 0.54522 0.55991 0.60177 Eigenvalues --- 0.64204 0.67300 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.67813092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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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0.00432 D116 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.764834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902687 8.103419 6.707361 2 9 0 -1.697004 11.031339 3.033314 3 9 0 2.321684 9.168300 -0.073675 4 8 0 1.177105 8.315087 4.493234 5 7 0 1.079498 11.286952 4.980480 6 7 0 2.365770 11.070352 5.323372 7 7 0 2.157528 13.025851 4.211452 8 7 0 -0.480710 7.326356 6.511797 9 7 0 3.577542 4.015309 12.028159 10 6 0 2.968079 12.140452 4.841992 11 6 0 0.976246 12.449065 4.316285 12 6 0 0.046931 10.313922 5.241099 13 6 0 0.063433 9.133613 4.239870 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263078 7.089966 3.487265 16 6 0 -1.428188 7.895643 5.824562 17 6 0 -2.170582 7.374877 8.072485 18 6 0 -0.877307 7.027778 7.795509 19 6 0 2.820984 4.525299 11.312742 20 6 0 0.069022 6.385151 8.712402 21 6 0 -0.209775 6.269746 10.078395 22 6 0 0.686056 5.658913 10.933819 23 6 0 1.889905 5.153177 10.432332 24 6 0 2.181783 5.265535 9.070260 25 6 0 1.276008 5.876114 8.223181 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221572 9.170872 1.995446 28 6 0 1.318252 9.627101 0.694057 29 6 0 0.425106 10.532914 0.153628 30 6 0 -0.603147 11.000361 0.960307 31 6 0 -0.697122 10.542550 2.259204 32 1 0 4.028937 12.289697 4.956919 33 1 0 0.036013 12.825306 3.949064 34 1 0 0.990443 7.853041 5.328559 35 1 0 -2.085187 8.975601 4.125578 36 1 0 -2.727376 7.232338 8.982253 37 1 0 -1.128321 6.670744 10.482287 38 1 0 0.463867 5.576405 11.987641 39 1 0 3.111354 4.873634 8.683851 40 1 0 1.495452 5.957849 7.169236 41 1 0 1.937465 8.463532 2.382134 42 1 0 0.535747 10.864236 -0.867928 43 1 0 -1.327373 11.713810 0.596289 44 1 0 -0.907532 10.831622 5.209932 45 1 0 0.199407 9.921303 6.243553 46 1 0 -0.412935 6.452165 3.721832 47 1 0 -2.178832 6.518874 3.627763 48 1 0 -1.198179 7.387802 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646705 4.215435 4.784839 0.000000 5 N 5.382825 3.400846 5.619270 3.013124 0.000000 6 N 6.202802 4.663907 5.722575 3.113444 1.348698 7 N 7.487701 4.497055 5.768012 4.819951 2.185708 8 N 2.551088 5.225526 7.390170 2.792944 4.523882 9 N 9.328286 12.567926 13.213057 9.001404 10.430091 10 C 7.364993 5.124885 5.780597 4.238235 2.077108 11 C 6.296666 3.286675 5.643170 4.142636 1.342506 12 C 3.966925 2.903500 5.893536 2.414940 1.442534 13 C 3.993455 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752922 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955659 4.301389 17 C 1.711817 6.243976 9.474003 4.990195 5.952130 18 C 2.538353 6.275261 8.760104 4.096681 5.467544 19 C 8.171468 11.458172 12.306797 7.973113 9.426043 20 C 3.975386 7.547050 9.487652 4.770103 6.243074 21 C 4.688071 8.632369 10.856999 6.107445 7.267966 22 C 6.059508 9.846823 11.668590 6.984091 8.201944 23 C 6.748947 10.107630 11.255390 6.765992 8.246372 24 C 6.284005 9.205118 9.942972 5.590913 7.361983 25 C 4.971931 7.896193 8.987199 4.457676 6.311173 26 C 5.204322 2.363644 3.615496 2.349790 2.869535 27 C 6.352252 3.613391 2.343398 2.640699 3.661749 28 C 7.503183 4.066421 1.344167 4.021821 4.602774 29 C 7.741322 3.611699 2.347519 4.931170 4.929027 30 C 6.834382 2.344107 3.602805 4.781377 4.367518 31 C 5.531724 1.355701 4.055130 3.669497 3.334045 32 H 8.284708 6.170099 6.161551 4.913804 3.115324 33 H 6.208089 2.657116 5.897493 4.684046 2.125844 34 H 4.137662 4.753115 5.717188 0.972676 3.452657 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133299 10.547548 6.047199 6.851743 37 H 4.410329 8.650167 11.382822 6.624773 7.513570 38 H 6.752840 10.705403 12.721184 8.010944 9.060335 39 H 7.106808 9.641899 9.785806 5.757273 7.679456 40 H 4.915326 7.282714 7.965513 3.580349 5.776072 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888822 43 H 7.270607 2.557632 4.499343 5.745425 5.019598 44 H 3.696759 2.323966 6.411784 3.345492 2.051405 45 H 3.625301 3.890269 6.706596 2.568937 2.057891 46 H 4.223611 4.805385 5.409381 2.567833 5.214089 47 H 3.538174 4.576884 6.401151 3.903554 5.931368 48 H 4.648463 3.724713 4.678646 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688508 0.000000 9 N 9.807965 12.012794 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864179 0.000000 11 C 2.201330 1.318749 5.760655 11.720409 2.083028 12 C 2.440485 3.587388 3.289169 9.909688 3.468228 13 C 3.197763 4.419905 2.953629 9.960092 4.223813 14 C 4.643357 5.818186 2.463186 10.008024 5.714940 15 C 5.690633 6.889102 3.133014 10.287467 6.726469 16 C 4.972332 6.463630 1.301575 8.865605 6.189589 17 C 6.464723 8.097754 2.300820 7.744352 7.717035 18 C 5.742073 7.617911 1.376355 6.843681 7.046253 19 C 8.883551 11.096300 6.464996 1.159436 9.994138 20 C 6.221871 8.289711 2.455755 5.377742 7.517187 21 C 7.231147 9.255815 3.729672 4.819526 8.484331 22 C 7.973846 10.081033 4.867852 3.501386 9.183047 23 C 7.832041 10.037428 5.070810 2.586412 9.013122 24 C 6.911506 9.155933 4.228662 3.501482 8.109315 25 C 6.047857 8.245592 2.849226 4.820530 7.316931 26 C 3.619715 4.165591 4.409662 11.309558 4.257385 27 C 3.999038 4.543958 5.166956 11.523270 4.468950 28 C 4.960930 4.962656 6.509669 12.847508 5.122912 29 C 5.548088 5.067737 7.178359 13.907606 5.570606 30 C 5.277850 4.721639 6.658254 13.739230 5.396382 31 C 4.364518 4.257592 5.336224 12.502404 4.760020 32 H 2.094568 2.144718 6.883990 10.893653 1.077452 33 H 3.224338 2.147066 6.088765 12.467167 3.140598 34 H 3.498948 5.419223 1.960035 8.142844 4.746545 35 H 5.062974 5.866219 3.314876 10.914292 6.005417 36 H 7.352408 8.954754 3.340584 7.705765 8.583097 37 H 7.627556 9.513546 4.076029 5.620161 8.860650 38 H 8.843821 10.901002 5.825755 3.483337 10.020883 39 H 7.088584 9.347234 4.861747 3.484027 8.221134 40 H 5.504757 7.690480 2.492037 5.631846 6.768255 41 H 3.953459 4.920324 4.918827 10.748132 4.542336 42 H 6.459386 5.753508 8.246826 14.915407 6.336257 43 H 6.033130 5.189932 7.413490 14.629175 6.054661 44 H 3.283956 3.899513 3.763499 10.633261 4.107162 45 H 2.619193 4.195461 2.695972 8.930522 3.815041 46 H 5.622614 7.075334 2.924502 9.531906 6.711380 47 H 6.651650 7.841266 3.442862 10.486674 7.717978 48 H 5.879072 6.795459 4.132718 11.228087 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503747 1.499663 2.477768 17 C 7.054003 4.644578 4.772098 3.903873 4.682839 18 C 6.703060 4.263563 4.238172 3.656466 4.325928 19 C 10.730310 8.835631 8.880662 8.881280 9.192125 20 C 7.544532 5.242679 5.249535 4.912654 5.438135 21 C 8.531855 6.310364 6.508821 6.131028 6.724969 22 C 9.485892 7.381372 7.567705 7.321290 7.829317 23 C 9.564036 7.548427 7.584619 7.508223 7.869333 24 C 8.698086 6.686275 6.540803 6.558144 6.809218 25 C 7.652280 5.486126 5.286625 5.199987 5.509019 26 C 3.290235 2.527701 1.516850 2.516212 3.004204 27 C 4.024056 3.636015 2.525889 3.554997 3.567798 28 C 4.604453 4.771118 3.793533 4.696151 4.571907 29 C 4.615529 5.106206 4.334308 5.072640 5.081043 30 C 3.981936 4.383945 3.832051 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118617 6.635639 7.563234 33 H 1.077240 2.824274 3.703231 4.709222 5.898731 34 H 4.706202 2.637006 1.919493 2.478744 3.008488 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918480 5.584727 5.821826 4.936868 5.688526 37 H 8.708489 6.490302 6.815700 6.306893 7.008869 38 H 10.312405 8.254316 8.534754 8.253613 8.805089 39 H 9.001193 7.130215 6.869222 7.025203 7.145089 40 H 7.109486 4.979086 4.551630 4.566329 4.737941 41 H 4.533140 3.895093 2.722534 3.780232 3.653967 42 H 5.438914 6.153210 5.413662 6.115909 6.037267 43 H 4.436849 5.042088 4.676264 5.095519 5.453605 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184336 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257516 6.734458 27 C 4.827998 7.187678 6.529845 10.533350 7.362480 28 C 6.071487 8.466740 7.874489 11.876155 8.738688 29 C 6.522989 8.911740 8.507679 12.897965 9.517529 30 C 5.829317 8.135359 7.910535 12.681641 9.046931 31 C 4.500261 6.782291 6.560241 11.425889 7.714578 32 H 7.059796 8.502720 7.734120 10.106508 8.040413 33 H 5.473843 7.181841 7.017166 11.439840 8.010373 34 H 2.469334 4.213057 3.202403 7.087679 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721995 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144446 41 H 4.847724 7.102206 6.268090 9.800309 6.919758 42 H 7.580172 9.971501 9.579680 13.920243 10.585970 43 H 6.474828 8.685094 8.601757 13.554553 9.808966 44 H 3.044474 4.662467 4.599495 9.534980 5.743872 45 H 2.632094 3.930156 3.455483 7.854056 4.314694 46 H 2.745149 4.782144 4.140267 8.473073 5.014236 47 H 2.699052 4.526407 4.395800 9.382505 5.560961 48 H 3.427902 5.713557 5.374889 10.150486 6.474975 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053637 8.998999 7.884250 6.673720 27 C 8.706283 9.618480 9.368542 8.137976 7.045784 28 C 10.083279 10.999951 10.732044 9.483128 8.411861 29 C 10.820291 11.833702 11.693544 10.504167 9.355614 30 C 10.279737 11.387013 11.407196 10.315784 9.085069 31 C 8.923795 10.050475 10.126108 9.084353 7.825464 32 H 8.968612 9.532339 9.245838 8.346879 7.705915 33 H 8.978000 10.028288 10.214267 9.379825 8.252087 34 H 5.148620 6.027088 5.843526 4.702638 3.516906 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909713 4.235067 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285878 9.086432 8.704390 7.417406 6.422623 42 H 11.894837 12.899582 12.733649 11.524863 10.396039 43 H 10.990778 12.148259 12.253184 11.211717 9.951169 44 H 6.708168 7.877775 8.206330 7.444953 6.197143 45 H 5.311056 6.356366 6.568004 5.796228 4.630502 46 H 6.362425 7.338242 7.212576 6.061876 4.842159 47 H 6.749067 7.894654 8.044993 7.085661 5.785061 48 H 7.780550 8.868220 8.852708 7.736798 6.467256 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137111 5.136018 5.710448 6.256636 6.252319 33 H 3.395667 4.310112 4.740013 4.451044 3.559722 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234967 8.256366 9.528703 9.938640 9.113833 37 H 8.326462 9.154185 10.513573 11.136009 10.473275 38 H 10.034373 10.646045 12.028431 12.830135 12.335312 39 H 8.099982 8.171431 9.468235 10.583388 10.535057 40 H 5.844671 6.096444 7.444646 8.443673 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360039 3.611564 4.716423 5.485153 5.324311 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715403 0.000000 33 H 2.933274 4.152841 0.000000 34 H 4.416138 5.390221 5.247606 0.000000 35 H 2.804533 7.004061 4.398963 3.488094 0.000000 36 H 7.763944 9.350292 8.015647 5.249469 5.199871 37 H 9.099226 9.418048 9.050818 5.696306 6.829034 38 H 10.984215 10.354181 10.832744 7.057176 8.936680 39 H 9.376417 8.350447 9.752180 4.963176 8.037912 40 H 7.066490 7.169741 7.724081 2.689773 5.584949 41 H 3.358345 5.063923 5.009578 3.154516 4.414017 42 H 3.376744 6.939968 5.224839 6.904383 5.947381 43 H 2.129402 6.930858 3.786205 6.532395 4.530778 44 H 2.972311 5.153516 2.540638 3.533883 2.451021 45 H 4.130950 4.682950 3.704675 2.395967 3.255693 46 H 4.353308 7.438578 6.392974 2.552155 3.054041 47 H 4.500931 8.579361 6.691775 3.836275 2.508405 48 H 3.199533 7.594381 5.775814 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263287 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175461 8.844525 10.137690 7.346906 5.421270 42 H 10.993849 12.214004 13.900791 11.565360 9.465182 43 H 9.610826 11.099779 13.062893 11.484727 9.181669 44 H 5.522416 6.720073 8.685355 7.982304 5.776406 45 H 4.826704 5.504167 7.207123 6.317709 4.271485 46 H 5.799770 6.801714 8.358190 6.287608 3.971257 47 H 5.429594 6.936219 8.818144 7.500461 5.133921 48 H 6.718155 8.072203 9.856831 7.990626 5.625331 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371167 6.436790 6.187901 4.651743 4.332315 47 H 4.719871 6.816329 6.074716 4.766472 4.906618 48 H 3.315581 5.103890 4.705187 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840893556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442362767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3192 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000167 0.000005890 0.000002318 2 9 0.000002990 0.000004396 0.000002048 3 9 -0.000002860 -0.000002587 -0.000001368 4 8 -0.000001124 -0.000001388 -0.000000665 5 7 0.000004889 -0.000001242 0.000000019 6 7 0.000004712 -0.000003877 -0.000000945 7 7 0.000007614 -0.000003218 -0.000000380 8 7 -0.000001484 0.000001325 0.000000310 9 7 -0.000003705 -0.000007616 -0.000003412 10 6 0.000006464 -0.000004838 -0.000001175 11 6 0.000006631 -0.000001034 0.000000411 12 6 0.000003284 0.000000607 0.000000598 13 6 0.000000237 0.000000800 0.000000278 14 6 -0.000001174 0.000003285 0.000001154 15 6 -0.000004207 0.000003479 0.000000874 16 6 -0.000000977 0.000003300 0.000001127 17 6 -0.000000244 0.000004206 0.000001612 18 6 -0.000001130 0.000001778 0.000000654 19 6 -0.000003225 -0.000006041 -0.000002701 20 6 -0.000001657 -0.000000204 -0.000000260 21 6 -0.000000841 0.000000028 -0.000000106 22 6 -0.000001402 -0.000001853 -0.000000886 23 6 -0.000002744 -0.000004041 -0.000001905 24 6 -0.000003506 -0.000004323 -0.000002111 25 6 -0.000003003 -0.000002396 -0.000001278 26 6 0.000000118 0.000000878 0.000000310 27 6 -0.000001408 -0.000000912 -0.000000445 28 6 -0.000001440 -0.000000847 -0.000000468 29 6 -0.000000142 0.000001015 0.000000346 30 6 0.000001326 0.000002776 0.000001307 31 6 0.000001520 0.000002609 0.000001227 32 1 0.000006814 -0.000006931 -0.000001920 33 1 0.000007096 0.000000897 0.000001173 34 1 -0.000001369 -0.000001224 -0.000000635 35 1 -0.000000124 0.000004888 0.000001911 36 1 0.000000167 0.000005067 0.000001998 37 1 0.000000219 0.000001693 0.000000687 38 1 -0.000000743 -0.000001672 -0.000000739 39 1 -0.000004552 -0.000006010 -0.000002868 40 1 -0.000003613 -0.000002595 -0.000001435 41 1 -0.000002403 -0.000002378 -0.000001217 42 1 -0.000000251 0.000001007 0.000000346 43 1 0.000002457 0.000004233 0.000001930 44 1 0.000004219 0.000002416 0.000001435 45 1 0.000003245 0.000000087 0.000000411 46 1 -0.000005243 0.000001803 0.000000101 47 1 -0.000005186 0.000005189 0.000001433 48 1 -0.000004413 0.000003578 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007616 RMS 0.000002882 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 0.000000018 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= -3.00D-11 DEPred=-2.76D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00242 0.00306 0.00349 0.00694 Eigenvalues --- 0.00849 0.01119 0.01324 0.01681 0.01768 Eigenvalues --- 0.01832 0.01884 0.01938 0.02111 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02233 0.02245 Eigenvalues --- 0.02247 0.02256 0.02264 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02558 Eigenvalues --- 0.02614 0.02654 0.03361 0.03808 0.04673 Eigenvalues --- 0.04827 0.04978 0.05398 0.05466 0.05618 Eigenvalues --- 0.05696 0.05968 0.05995 0.06601 0.06875 Eigenvalues --- 0.07514 0.08288 0.08530 0.09615 0.12730 Eigenvalues --- 0.15482 0.15711 0.15844 0.15906 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16016 Eigenvalues --- 0.16064 0.16124 0.16147 0.16390 0.16972 Eigenvalues --- 0.19098 0.19393 0.20642 0.22047 0.22241 Eigenvalues --- 0.22748 0.22987 0.23066 0.23586 0.23997 Eigenvalues --- 0.24150 0.24598 0.24959 0.24995 0.25092 Eigenvalues --- 0.25170 0.25586 0.25804 0.26157 0.26243 Eigenvalues --- 0.29409 0.30029 0.30516 0.31153 0.32742 Eigenvalues --- 0.33685 0.34364 0.34708 0.34951 0.35020 Eigenvalues --- 0.35089 0.35189 0.35345 0.35841 0.35949 Eigenvalues --- 0.35975 0.35992 0.36027 0.36074 0.36197 Eigenvalues --- 0.36405 0.36481 0.36631 0.37074 0.38484 Eigenvalues --- 0.39111 0.40099 0.41187 0.42278 0.42924 Eigenvalues --- 0.43311 0.44028 0.46113 0.46306 0.46871 Eigenvalues --- 0.47239 0.47585 0.47735 0.47977 0.48406 Eigenvalues --- 0.48870 0.49428 0.50225 0.52576 0.52882 Eigenvalues --- 0.53494 0.54198 0.54529 0.56004 0.60157 Eigenvalues --- 0.64133 0.67376 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.41048615D-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= 2.09933080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 -0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 0.00000 0.00000 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0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00000 0.00000 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00000 0.00000 1.24525 D6 -0.84945 0.00000 0.00000 0.00000 0.00000 -0.84945 D7 -2.93283 -0.00000 0.00000 0.00000 0.00000 -2.93283 D8 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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-3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D30 1.25082 0.00000 0.00000 -0.00000 -0.00000 1.25082 D31 -2.92126 0.00000 0.00000 -0.00000 -0.00000 -2.92126 D32 -0.80998 0.00000 0.00000 -0.00000 -0.00000 -0.80998 D33 -2.92477 0.00000 0.00000 -0.00000 -0.00000 -2.92477 D34 -0.81366 0.00000 0.00000 -0.00000 -0.00000 -0.81366 D35 1.29762 0.00000 0.00000 -0.00000 -0.00000 1.29762 D36 -0.84095 -0.00000 0.00000 -0.00000 -0.00000 -0.84095 D37 1.27016 -0.00000 0.00000 -0.00000 -0.00000 1.27016 D38 -2.90175 -0.00000 0.00000 -0.00000 -0.00000 -2.90175 D39 -0.98112 -0.00000 0.00000 0.00000 0.00000 -0.98112 D40 1.14379 0.00000 0.00000 0.00000 0.00000 1.14380 D41 -3.07619 -0.00000 0.00000 -0.00000 -0.00000 -3.07619 D42 -3.08343 -0.00000 0.00000 0.00000 0.00000 -3.08343 D43 -0.95851 0.00000 0.00000 0.00000 0.00000 -0.95851 D44 1.10469 -0.00000 0.00000 0.00000 0.00000 1.10469 D45 1.07339 0.00000 0.00000 0.00000 0.00000 1.07339 D46 -3.08488 0.00000 0.00000 0.00000 0.00000 -3.08488 D47 -1.02168 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0.00000 0.00000 0.00208 D84 3.13676 -0.00000 0.00000 0.00000 0.00000 3.13676 D85 0.00442 -0.00000 0.00000 -0.00000 -0.00000 0.00442 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12371 -0.00000 0.00000 0.00000 0.00000 -3.12371 D88 0.01067 0.00000 0.00000 0.00000 0.00000 0.01068 D89 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D90 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D91 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D92 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D93 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D96 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D97 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D98 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.691205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103432 6.707364 2 9 0 -1.697009 11.031332 3.033308 3 9 0 2.321694 9.168306 -0.073669 4 8 0 1.177107 8.315093 4.493237 5 7 0 1.079489 11.286957 4.980482 6 7 0 2.365760 11.070362 5.323384 7 7 0 2.157519 13.025857 4.211456 8 7 0 -0.480709 7.326352 6.511795 9 7 0 3.577539 4.015293 12.028151 10 6 0 2.968068 12.140463 4.842005 11 6 0 0.976238 12.449067 4.316282 12 6 0 0.046924 10.313924 5.241098 13 6 0 0.063433 9.133614 4.239870 14 6 0 -1.258351 8.319582 4.396128 15 6 0 -1.263070 7.089961 3.487266 16 6 0 -1.428187 7.895643 5.824561 17 6 0 -2.170576 7.374890 8.072489 18 6 0 -0.877304 7.027781 7.795509 19 6 0 2.820981 4.525286 11.312736 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209761 6.269767 10.078398 22 6 0 0.686068 5.658930 10.933821 23 6 0 1.889904 5.153169 10.432327 24 6 0 2.181770 5.265506 9.070251 25 6 0 1.275997 5.876089 8.223174 26 6 0 0.193142 9.629453 2.812231 27 6 0 1.221577 9.170876 1.995449 28 6 0 1.318258 9.627104 0.694060 29 6 0 0.425109 10.532912 0.153627 30 6 0 -0.603147 11.000356 0.960304 31 6 0 -0.697124 10.542546 2.259201 32 1 0 4.028925 12.289712 4.956939 33 1 0 0.036006 12.825303 3.949054 34 1 0 0.990444 7.853045 5.328561 35 1 0 -2.085187 8.975595 4.125574 36 1 0 -2.727368 7.232357 8.982259 37 1 0 -1.128297 6.670787 10.482294 38 1 0 0.463889 5.576440 11.987646 39 1 0 3.111331 4.873585 8.683838 40 1 0 1.495431 5.957808 7.169226 41 1 0 1.937472 8.463539 2.382139 42 1 0 0.535752 10.864234 -0.867929 43 1 0 -1.327376 11.713801 0.596283 44 1 0 -0.907541 10.831621 5.209927 45 1 0 0.199398 9.921306 6.243553 46 1 0 -0.412926 6.452163 3.721836 47 1 0 -2.178822 6.518867 3.627762 48 1 0 -1.198169 7.387796 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215435 4.784839 0.000000 5 N 5.382810 3.400849 5.619270 3.013123 0.000000 6 N 6.202785 4.663911 5.722582 3.113446 1.348698 7 N 7.487687 4.497060 5.768011 4.819948 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523885 9 N 9.328285 12.567930 13.213052 9.001404 10.430100 10 C 7.364977 5.124891 5.780603 4.238235 2.077108 11 C 6.296653 3.286678 5.643166 4.142633 1.342506 12 C 3.966911 2.903500 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752930 3.991088 5.463543 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243972 9.474002 4.990191 5.952118 18 C 2.538353 6.275261 8.760102 4.096678 5.467540 19 C 8.171468 11.458176 12.306792 7.973112 9.426050 20 C 3.975386 7.547051 9.487650 4.770101 6.243073 21 C 4.688072 8.632364 10.856991 6.107437 7.267951 22 C 6.059509 9.846820 11.668583 6.984084 8.201933 23 C 6.748947 10.107633 11.255386 6.765991 8.246378 24 C 6.284004 9.205127 9.942973 5.590920 7.362004 25 C 4.971930 7.896202 8.987201 4.457684 6.311193 26 C 5.204318 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021821 4.602775 29 C 7.741320 3.611699 2.347519 4.931170 4.929029 30 C 6.834379 2.344107 3.602805 4.781377 4.367521 31 C 5.531719 1.355701 4.055129 3.669497 3.334048 32 H 8.284691 6.170105 6.161560 4.913805 3.115324 33 H 6.208078 2.657116 5.897482 4.684041 2.125843 34 H 4.137658 4.753115 5.717187 0.972676 3.452657 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133293 10.547547 6.047194 6.851728 37 H 4.410330 8.650155 11.382811 6.624759 7.513540 38 H 6.752841 10.705396 12.721174 8.010934 9.060316 39 H 7.106807 9.641913 9.785810 5.757285 7.679490 40 H 4.915324 7.282728 7.965521 3.580368 5.776109 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888824 43 H 7.270603 2.557632 4.499343 5.745425 5.019601 44 H 3.696745 2.323965 6.411783 3.345492 2.051406 45 H 3.625284 3.890269 6.706597 2.568937 2.057890 46 H 4.223618 4.805386 5.409384 2.567834 5.214089 47 H 3.538187 4.576883 6.401153 3.903555 5.931368 48 H 4.648470 3.724713 4.678648 3.272333 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688510 0.000000 9 N 9.807972 12.012803 7.606752 0.000000 10 C 1.318946 1.355915 6.152880 10.864186 0.000000 11 C 2.201330 1.318749 5.760659 11.720420 2.083028 12 C 2.440485 3.587388 3.289173 9.909697 3.468228 13 C 3.197765 4.419904 2.953630 9.960094 4.223815 14 C 4.643358 5.818186 2.463185 10.008023 5.714942 15 C 5.690635 6.889102 3.133009 10.287458 6.726471 16 C 4.972329 6.463628 1.301575 8.865604 6.189586 17 C 6.464707 8.097741 2.300820 7.744351 7.717019 18 C 5.742066 7.617906 1.376355 6.843681 7.046246 19 C 8.883556 11.096308 6.464995 1.159436 9.994144 20 C 6.221867 8.289710 2.455755 5.377741 7.517183 21 C 7.231125 9.255797 3.729670 4.819526 8.484308 22 C 7.973829 10.081020 4.867851 3.501386 9.183029 23 C 7.832044 10.037434 5.070809 2.586412 9.013125 24 C 6.911528 9.155956 4.228662 3.501481 8.109338 25 C 6.047878 8.245613 2.849227 4.820530 7.316952 26 C 3.619720 4.165592 4.409663 11.309559 4.257389 27 C 3.999044 4.543957 5.166956 11.523268 4.468955 28 C 4.960937 4.962656 6.509669 12.847505 5.122918 29 C 5.548096 5.067740 7.178359 13.907606 5.570614 30 C 5.277858 4.721644 6.658255 13.739232 5.396390 31 C 4.364524 4.257595 5.336225 12.502406 4.760026 32 H 2.094568 2.144718 6.883990 10.893659 1.077452 33 H 3.224338 2.147066 6.088769 12.467179 3.140598 34 H 3.498950 5.419222 1.960036 8.142844 4.746545 35 H 5.062976 5.866221 3.314876 10.914293 6.005419 36 H 7.352387 8.954738 3.340584 7.705765 8.583077 37 H 7.627519 9.513512 4.076027 5.620161 8.860611 38 H 8.843793 10.900979 5.825753 3.483337 10.020854 39 H 7.088623 9.347272 4.861747 3.484027 8.221175 40 H 5.504798 7.690518 2.492039 5.631847 6.768296 41 H 3.953464 4.920321 4.918827 10.748128 4.542338 42 H 6.459395 5.753511 8.246826 14.915406 6.336266 43 H 6.033138 5.189937 7.413491 14.629177 6.054670 44 H 3.283956 3.899513 3.763504 10.633271 4.107162 45 H 2.619191 4.195461 2.695976 8.930532 3.815040 46 H 5.622616 7.075335 2.924495 9.531894 6.711382 47 H 6.651651 7.841267 3.442857 10.486663 7.717980 48 H 5.879076 6.795460 4.132714 11.228077 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053992 4.644568 4.772093 3.903874 4.682844 18 C 6.703057 4.263561 4.238170 3.656465 4.325927 19 C 10.730319 8.835639 8.880664 8.881278 9.192117 20 C 7.544533 5.242680 5.249535 4.912653 5.438131 21 C 8.531842 6.310354 6.508814 6.131026 6.724969 22 C 9.485883 7.381366 7.567700 7.321288 7.829315 23 C 9.564043 7.548433 7.584620 7.508221 7.869326 24 C 8.698108 6.686293 6.540810 6.558144 6.809206 25 C 7.652300 5.486144 5.286633 5.199986 5.509008 26 C 3.290233 2.527701 1.516850 2.516212 3.004205 27 C 4.024052 3.636015 2.525889 3.554997 3.567800 28 C 4.604449 4.771118 3.793533 4.696152 4.571909 29 C 4.615527 5.106206 4.334308 5.072641 5.081044 30 C 3.981936 4.383946 3.832050 4.406896 4.702363 31 C 3.265969 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703228 4.709221 5.898728 34 H 4.706201 2.637007 1.919494 2.478743 3.008486 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918466 5.584715 5.821821 4.936868 5.688532 37 H 8.708461 6.490280 6.815688 6.306890 7.008873 38 H 10.312387 8.254304 8.534746 8.253611 8.805089 39 H 9.001227 7.130241 6.869234 7.025203 7.145073 40 H 7.109521 4.979116 4.551646 4.566329 4.737924 41 H 4.533136 3.895092 2.722534 3.780233 3.653969 42 H 5.438913 6.153210 5.413662 6.115910 6.037269 43 H 4.436851 5.042089 4.676263 5.095518 5.453605 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257516 6.734457 27 C 4.827998 7.187676 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135356 7.910534 12.681642 9.046930 31 C 4.500260 6.782288 6.560240 11.425891 7.714578 32 H 7.059793 8.502702 7.734111 10.106512 8.040408 33 H 5.473842 7.181834 7.017166 11.439851 8.010376 34 H 2.469333 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971500 9.579679 13.920241 10.585969 43 H 6.474827 8.685090 8.601756 13.554555 9.808966 44 H 3.044474 4.662458 4.599494 9.534989 5.743875 45 H 2.632090 3.930143 3.455480 7.854066 4.314696 46 H 2.745148 4.782148 4.140265 8.473061 5.014230 47 H 2.699053 4.526416 4.395800 9.382496 5.560957 48 H 3.427902 5.713561 5.374888 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.998999 7.884256 6.673726 27 C 8.706275 9.618473 9.368540 8.137979 7.045789 28 C 10.083272 10.999944 10.732042 9.483131 8.411864 29 C 10.820284 11.833697 11.693543 10.504171 9.355619 30 C 10.279731 11.387008 11.407197 10.315790 9.085074 31 C 8.923789 10.050470 10.126110 9.084360 7.825471 32 H 8.968586 9.532317 9.245839 8.346903 7.705937 33 H 8.977991 10.028283 10.214275 9.379846 8.252106 34 H 5.148613 6.027082 5.843525 4.702644 3.516913 35 H 6.802561 8.064263 8.377794 7.511426 6.139610 36 H 2.909716 4.235069 5.267345 5.289224 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086424 8.704386 7.417408 6.422627 42 H 11.894831 12.899576 12.733648 11.524867 10.396043 43 H 10.990772 12.148255 12.253185 11.211724 9.951175 44 H 6.708161 7.877772 8.206338 7.444971 6.197160 45 H 5.311044 6.356360 6.568012 5.796249 4.630523 46 H 6.362423 7.338237 7.212566 6.061860 4.842144 47 H 6.749071 7.894655 8.044985 7.085646 5.785045 48 H 7.780550 8.868217 8.852700 7.736786 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136025 5.710458 6.256647 6.252329 33 H 3.395661 4.310103 4.740004 4.451036 3.559716 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938638 9.113830 37 H 8.326450 9.154174 10.513562 11.135998 10.473264 38 H 10.034364 10.646035 12.028421 12.830126 12.335304 39 H 8.099992 8.171440 9.468242 10.583396 10.535068 40 H 5.844684 6.096455 7.444655 8.443683 8.269343 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443717 4.433326 5.668798 6.124721 5.451710 46 H 3.360041 3.611567 4.716426 5.485156 5.324313 47 H 3.995880 4.610891 5.522438 5.912921 5.448103 48 H 2.664137 3.038786 3.795161 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715411 0.000000 33 H 2.933269 4.152841 0.000000 34 H 4.416138 5.390221 5.247604 0.000000 35 H 2.804533 7.004063 4.398963 3.488094 0.000000 36 H 7.763939 9.350270 8.015637 5.249465 5.199872 37 H 9.099214 9.418004 9.050796 5.696293 6.829032 38 H 10.984207 10.354147 10.832732 7.057167 8.936678 39 H 9.376428 8.350491 9.752212 4.963187 8.037914 40 H 7.066502 7.169784 7.724113 2.689791 5.584951 41 H 3.358345 5.063928 5.009569 3.154516 4.414018 42 H 3.376745 6.939980 5.224831 6.904382 5.947381 43 H 2.129402 6.930869 3.786201 6.532395 4.530778 44 H 2.972310 5.153516 2.540639 3.533884 2.451022 45 H 4.130950 4.682948 3.704676 2.395969 3.255692 46 H 4.353309 7.438581 6.392972 2.552153 3.054041 47 H 4.500931 8.579364 6.691774 3.836274 2.508405 48 H 3.199534 7.594386 5.775810 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844513 10.137680 7.346912 5.421280 42 H 10.993847 12.213993 13.900782 11.565368 9.465191 43 H 9.610823 11.099768 13.062886 11.484739 9.181681 44 H 5.522406 6.720055 8.685346 7.982330 5.776433 45 H 4.826688 5.504142 7.207110 6.317740 4.271520 46 H 5.799775 6.801716 8.358188 6.287588 3.971235 47 H 5.429605 6.936231 8.818149 7.500439 5.133896 48 H 6.718161 8.072206 9.856830 7.990610 5.625316 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715953 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371171 6.436793 6.187903 4.651743 4.332314 47 H 4.719874 6.816330 6.074715 4.766472 4.906616 48 H 3.315582 5.103892 4.705188 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841786999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443256201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 542 176. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000053 0.000005888 0.000002327 2 9 0.000002947 0.000004413 0.000002089 3 9 -0.000002929 -0.000002569 -0.000001309 4 8 -0.000001046 -0.000001405 -0.000000714 5 7 0.000004976 -0.000001322 0.000000082 6 7 0.000004859 -0.000003858 -0.000000969 7 7 0.000007654 -0.000003181 -0.000000358 8 7 -0.000001511 0.000001329 0.000000385 9 7 -0.000003663 -0.000007637 -0.000003372 10 6 0.000006344 -0.000004929 -0.000001156 11 6 0.000006600 -0.000000929 0.000000324 12 6 0.000003210 0.000000583 0.000000626 13 6 0.000000186 0.000000721 0.000000414 14 6 -0.000001147 0.000003291 0.000001118 15 6 -0.000004209 0.000003473 0.000000872 16 6 -0.000000842 0.000003264 0.000001286 17 6 -0.000000243 0.000004187 0.000001609 18 6 -0.000001075 0.000001835 0.000000476 19 6 -0.000003402 -0.000005923 -0.000002866 20 6 -0.000001655 -0.000000216 -0.000000305 21 6 -0.000000865 0.000000019 -0.000000053 22 6 -0.000001315 -0.000001931 -0.000000899 23 6 -0.000002647 -0.000004091 -0.000001872 24 6 -0.000003519 -0.000004295 -0.000001995 25 6 -0.000002960 -0.000002405 -0.000001281 26 6 0.000000187 0.000000794 0.000000416 27 6 -0.000001250 -0.000000976 -0.000000618 28 6 -0.000001493 -0.000000782 -0.000000521 29 6 -0.000000078 0.000000940 0.000000406 30 6 0.000001411 0.000002782 0.000001163 31 6 0.000001342 0.000002789 0.000001160 32 1 0.000006798 -0.000006942 -0.000001940 33 1 0.000007057 0.000000934 0.000001171 34 1 -0.000001410 -0.000001236 -0.000000609 35 1 -0.000000149 0.000004921 0.000001885 36 1 0.000000148 0.000005065 0.000002003 37 1 0.000000190 0.000001657 0.000000681 38 1 -0.000000774 -0.000001691 -0.000000756 39 1 -0.000004562 -0.000005963 -0.000002870 40 1 -0.000003606 -0.000002565 -0.000001421 41 1 -0.000002423 -0.000002384 -0.000001201 42 1 -0.000000264 0.000001000 0.000000386 43 1 0.000002460 0.000004230 0.000001950 44 1 0.000004192 0.000002435 0.000001426 45 1 0.000003249 0.000000086 0.000000411 46 1 -0.000005231 0.000001809 0.000000110 47 1 -0.000005182 0.000005200 0.000001438 48 1 -0.000004413 0.000003588 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007654 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000047 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= -3.55D-11 DEPred=-2.69D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00244 0.00333 0.00373 0.00691 Eigenvalues --- 0.00851 0.01124 0.01329 0.01682 0.01775 Eigenvalues --- 0.01834 0.01886 0.01938 0.02113 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02234 0.02246 Eigenvalues --- 0.02247 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02558 Eigenvalues --- 0.02620 0.02652 0.03360 0.03833 0.04675 Eigenvalues --- 0.04840 0.04974 0.05399 0.05466 0.05617 Eigenvalues --- 0.05696 0.05963 0.05992 0.06611 0.06903 Eigenvalues --- 0.07537 0.08335 0.08550 0.09612 0.12740 Eigenvalues --- 0.15556 0.15704 0.15826 0.15901 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16066 0.16118 0.16148 0.16409 0.16975 Eigenvalues --- 0.19099 0.19411 0.20580 0.22047 0.22234 Eigenvalues --- 0.22783 0.22994 0.23065 0.23591 0.23995 Eigenvalues --- 0.24110 0.24595 0.24958 0.25001 0.25094 Eigenvalues --- 0.25158 0.25594 0.25819 0.26148 0.26303 Eigenvalues --- 0.29465 0.30028 0.30540 0.31182 0.32743 Eigenvalues --- 0.33714 0.34342 0.34722 0.34954 0.35019 Eigenvalues --- 0.35090 0.35208 0.35350 0.35843 0.35949 Eigenvalues --- 0.35972 0.35992 0.36028 0.36079 0.36203 Eigenvalues --- 0.36404 0.36481 0.36631 0.37072 0.38498 Eigenvalues --- 0.39075 0.40111 0.41210 0.42266 0.42922 Eigenvalues --- 0.43304 0.44064 0.46116 0.46308 0.46892 Eigenvalues --- 0.47248 0.47589 0.47730 0.47984 0.48430 Eigenvalues --- 0.48869 0.49462 0.50238 0.52581 0.52845 Eigenvalues --- 0.53520 0.54210 0.54535 0.55963 0.60175 Eigenvalues --- 0.64103 0.67298 1.28564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.21598797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65055286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13900 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90080 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13285 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24524 D6 -0.84945 -0.00000 0.00000 -0.00002 -0.00002 -0.84946 D7 -2.93283 0.00000 0.00000 -0.00002 -0.00002 -2.93284 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.304378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902704 8.103381 6.707347 2 9 0 -1.696986 11.031358 3.033337 3 9 0 2.321659 9.168291 -0.073691 4 8 0 1.177100 8.315062 4.493220 5 7 0 1.079522 11.286937 4.980471 6 7 0 2.365804 11.070317 5.323316 7 7 0 2.157541 13.025843 4.211445 8 7 0 -0.480710 7.326364 6.511802 9 7 0 3.577549 4.015360 12.028187 10 6 0 2.968106 12.140423 4.841938 11 6 0 0.976258 12.449065 4.316306 12 6 0 0.046956 10.313909 5.241103 13 6 0 0.063437 9.133604 4.239869 14 6 0 -1.258357 8.319591 4.396132 15 6 0 -1.263101 7.089977 3.487260 16 6 0 -1.428191 7.895641 5.824562 17 6 0 -2.170600 7.374837 8.072472 18 6 0 -0.877314 7.027766 7.795506 19 6 0 2.820988 4.525338 11.312764 20 6 0 0.069017 6.385149 8.712405 21 6 0 -0.209810 6.269695 10.078388 22 6 0 0.686023 5.658875 10.933818 23 6 0 1.889907 5.153202 10.432347 24 6 0 2.181814 5.265609 9.070287 25 6 0 1.276035 5.876174 8.223201 26 6 0 0.193141 9.629451 2.812232 27 6 0 1.221562 9.170863 1.995438 28 6 0 1.318238 9.627100 0.694051 29 6 0 0.425100 10.532927 0.153633 30 6 0 -0.603142 11.000382 0.960323 31 6 0 -0.697115 10.542562 2.259217 32 1 0 4.028969 12.289655 4.956832 33 1 0 0.036016 12.825322 3.949124 34 1 0 0.990442 7.853024 5.328550 35 1 0 -2.085186 8.975617 4.125589 36 1 0 -2.727401 7.232282 8.982232 37 1 0 -1.128383 6.670644 10.482268 38 1 0 0.463811 5.576329 11.987632 39 1 0 3.111410 4.873757 8.683890 40 1 0 1.495503 5.957946 7.169264 41 1 0 1.937448 8.463511 2.382115 42 1 0 0.535738 10.864255 -0.867921 43 1 0 -1.327362 11.713841 0.596314 44 1 0 -0.907506 10.831614 5.209951 45 1 0 0.199443 9.921285 6.243554 46 1 0 -0.412963 6.452165 3.721817 47 1 0 -2.178860 6.518894 3.627760 48 1 0 -1.198207 7.387819 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850274 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646716 4.215435 4.784839 0.000000 5 N 5.382867 3.400831 5.619263 3.013133 0.000000 6 N 6.202857 4.663881 5.722529 3.113439 1.348698 7 N 7.487739 4.497031 5.768018 4.819970 2.185708 8 N 2.551088 5.225517 7.390174 2.792943 4.523874 9 N 9.328286 12.567906 13.213076 9.001407 10.430065 10 C 7.365044 5.124856 5.780560 4.238241 2.077108 11 C 6.296697 3.286660 5.643195 4.142658 1.342506 12 C 3.966963 2.903498 5.893535 2.414942 1.442535 13 C 3.993470 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066477 5.789311 2.437396 3.822600 15 C 3.752898 3.991088 5.463540 2.909876 5.033094 16 C 1.731084 4.206650 7.104252 2.955661 4.301395 17 C 1.711817 6.243984 9.474008 4.990207 5.952166 18 C 2.538354 6.275258 8.760111 4.096688 5.467556 19 C 8.171469 11.458154 12.306815 7.973115 9.426020 20 C 3.975386 7.547041 9.487663 4.770109 6.243074 21 C 4.688070 8.632373 10.857021 6.107467 7.268002 22 C 6.059507 9.846822 11.668614 6.984110 8.201967 23 C 6.748948 10.107615 11.255407 6.765995 8.246356 24 C 6.284007 9.205091 9.942977 5.590899 7.361930 25 C 4.971933 7.896168 8.987201 4.457659 6.311123 26 C 5.204332 2.363643 3.615496 2.349790 2.869528 27 C 6.352258 3.613391 2.343398 2.640699 3.661744 28 C 7.503186 4.066421 1.344167 4.021821 4.602765 29 C 7.741327 3.611699 2.347519 4.931170 4.929013 30 C 6.834390 2.344108 3.602805 4.781377 4.367501 31 C 5.531735 1.355701 4.055130 3.669497 3.334030 32 H 8.284763 6.170066 6.161492 4.913805 3.115323 33 H 6.208108 2.657117 5.897549 4.684075 2.125844 34 H 4.137673 4.753112 5.717191 0.972676 3.452659 35 H 2.845103 2.360039 6.090267 3.348730 4.011035 36 H 2.442262 7.133308 10.547553 6.047213 6.851787 37 H 4.410326 8.650186 11.382851 6.624807 7.513639 38 H 6.752838 10.705409 12.721214 8.010971 9.060378 39 H 7.106811 9.641861 9.785803 5.757244 7.679372 40 H 4.915331 7.282677 7.965503 3.580306 5.775984 41 H 6.501108 4.497448 2.583663 2.248762 3.931822 42 H 8.765272 4.498088 2.587781 5.970893 5.888808 43 H 7.270616 2.557633 4.499343 5.745425 5.019579 44 H 3.696791 2.323968 6.411788 3.345492 2.051405 45 H 3.625355 3.890270 6.706592 2.568937 2.057892 46 H 4.223590 4.805384 5.409378 2.567830 5.214090 47 H 3.538136 4.576884 6.401150 3.903551 5.931367 48 H 4.648442 3.724712 4.678645 3.272332 5.180107 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688503 0.000000 9 N 9.807958 12.012771 7.606754 0.000000 10 C 1.318946 1.355915 6.152880 10.864172 0.000000 11 C 2.201330 1.318749 5.760645 11.720376 2.083028 12 C 2.440486 3.587388 3.289154 9.909657 3.468228 13 C 3.197751 4.419910 2.953624 9.960085 4.223807 14 C 4.643351 5.818185 2.463188 10.008029 5.714936 15 C 5.690621 6.889103 3.133029 10.287497 6.726461 16 C 4.972345 6.463636 1.301575 8.865606 6.189600 17 C 6.464781 8.097790 2.300819 7.744352 7.717088 18 C 5.742105 7.617924 1.376355 6.843682 7.046282 19 C 8.883549 11.096282 6.464997 1.159436 9.994136 20 C 6.221893 8.289716 2.455756 5.377742 7.517207 21 C 7.231215 9.255858 3.729675 4.819526 8.484397 22 C 7.973902 10.081066 4.867855 3.501386 9.183102 23 C 7.832046 10.037417 5.070812 2.586411 9.013126 24 C 6.911460 9.155881 4.228662 3.501482 8.109269 25 C 6.047814 8.245545 2.849226 4.820530 7.316888 26 C 3.619682 4.165590 4.409660 11.309556 4.257360 27 C 3.998999 4.543965 5.166958 11.523278 4.468923 28 C 4.960884 4.962655 6.509672 12.847519 5.122873 29 C 5.548040 5.067723 7.178360 13.907611 5.570559 30 C 5.277807 4.721616 6.658252 13.739226 5.396336 31 C 4.364482 4.257574 5.336220 12.502395 4.759984 32 H 2.094568 2.144718 6.883996 10.893659 1.077452 33 H 3.224339 2.147066 6.088750 12.467123 3.140598 34 H 3.498947 5.419234 1.960036 8.142845 4.746550 35 H 5.062966 5.866211 3.314875 10.914292 6.005407 36 H 7.352477 8.954799 3.340584 7.705766 8.583163 37 H 7.627664 9.513626 4.076034 5.620159 8.860758 38 H 8.843902 10.901058 5.825758 3.483337 10.020966 39 H 7.088494 9.347146 4.861746 3.484028 8.221044 40 H 5.504660 7.690393 2.492035 5.631846 6.768162 41 H 3.953428 4.920341 4.918832 10.748147 4.542320 42 H 6.459336 5.753492 8.246827 14.915414 6.336207 43 H 6.033088 5.189901 7.413486 14.629165 6.054613 44 H 3.283959 3.899509 3.763476 10.633220 4.107162 45 H 2.619204 4.195461 2.695957 8.930483 3.815048 46 H 5.622604 7.075342 2.924522 9.531946 6.711377 47 H 6.651642 7.841266 3.442880 10.486711 7.717971 48 H 5.879052 6.795458 4.132731 11.228119 6.760451 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439675 1.547857 0.000000 14 C 4.696002 2.528858 1.560184 0.000000 15 C 5.867016 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892145 2.503749 1.499663 2.477767 17 C 7.054026 4.644604 4.772109 3.903873 4.682827 18 C 6.703063 4.263565 4.238175 3.656467 4.325932 19 C 10.730280 8.835603 8.880656 8.881285 9.192153 20 C 7.544524 5.242669 5.249535 4.912657 5.438149 21 C 8.531879 6.310382 6.508836 6.131033 6.724973 22 C 9.485905 7.381379 7.567715 7.321295 7.829328 23 C 9.564013 7.548403 7.584615 7.508228 7.869358 24 C 8.698031 6.686224 6.540783 6.558148 6.809255 25 C 7.652228 5.486077 5.286604 5.199989 5.509054 26 C 3.290248 2.527700 1.516850 2.516211 3.004203 27 C 4.024079 3.636014 2.525889 3.554996 3.567796 28 C 4.604473 4.771117 3.793533 4.696150 4.571906 29 C 4.615539 5.106203 4.334308 5.072640 5.081042 30 C 3.981935 4.383943 3.832050 4.406896 4.702363 31 C 3.265967 3.081813 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118607 6.635632 7.563221 33 H 1.077240 2.824275 3.703251 4.709229 5.898747 34 H 4.706212 2.637000 1.919492 2.478747 3.008496 35 H 4.633967 2.753439 2.157452 1.089591 2.153816 36 H 7.918509 5.584759 5.821839 4.936866 5.688510 37 H 8.708545 6.490348 6.815729 6.306899 7.008861 38 H 10.312437 8.254337 8.534772 8.253619 8.805094 39 H 9.001109 7.130142 6.869189 7.025206 7.145135 40 H 7.109403 4.979006 4.551590 4.566331 4.737990 41 H 4.533169 3.895093 2.722534 3.780231 3.653965 42 H 5.438923 6.153208 5.413662 6.115909 6.037267 43 H 4.436841 5.042086 4.676263 5.095519 5.453606 44 H 2.638810 1.086271 2.183353 2.663768 4.134485 45 H 3.272216 1.087342 2.157242 2.846678 4.213372 46 H 6.184348 4.175263 2.772264 2.157932 1.088373 47 H 6.752466 4.686072 3.498469 2.163384 1.088343 48 H 5.818627 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014919 2.496354 3.708396 1.398922 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791333 24 C 5.521225 4.938419 3.753469 2.446477 2.417718 25 C 4.140598 3.761383 2.479113 3.709048 1.398310 26 C 3.835225 6.191985 5.722557 10.257514 6.734459 27 C 4.827999 7.187685 6.529850 10.533359 7.362487 28 C 6.071488 8.466745 7.874494 11.876165 8.738696 29 C 6.522990 8.911745 8.507682 12.897969 9.517533 30 C 5.829318 8.135365 7.910536 12.681636 9.046930 31 C 4.500261 6.782299 6.560241 11.425881 7.714576 32 H 7.059810 8.502782 7.734156 10.106519 8.040444 33 H 5.473841 7.181848 7.017157 11.439799 8.010354 34 H 2.469338 4.213069 3.202411 7.087680 3.801862 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825425 2.718313 2.721996 4.570513 2.155850 38 H 6.851446 5.050072 4.634566 2.667642 3.396640 39 H 6.157558 5.876127 4.619405 2.667718 3.397246 40 H 3.756444 4.032825 2.677118 4.580161 2.144447 41 H 4.847726 7.102213 6.268098 9.800323 6.919768 42 H 7.580172 9.971506 9.579684 13.920249 10.585975 43 H 6.474828 8.685099 8.601757 13.554545 9.808964 44 H 3.044470 4.662482 4.599486 9.534941 5.743851 45 H 2.632106 3.930196 3.455491 7.854020 4.314683 46 H 2.745150 4.782135 4.140276 8.473110 5.014257 47 H 2.699051 4.526386 4.395803 9.382539 5.560976 48 H 3.427901 5.713546 5.374894 10.150515 6.474989 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015445 9.053649 8.998999 7.884236 6.673705 27 C 8.706302 9.618498 9.368550 8.137972 7.045778 28 C 10.083297 10.999970 10.732054 9.483126 8.411856 29 C 10.820306 11.833717 11.693548 10.504160 9.355606 30 C 10.279748 11.387021 11.407193 10.315770 9.085054 31 C 8.923805 10.050482 10.126102 9.084335 7.825446 32 H 8.968696 9.532413 9.245855 8.346839 7.705878 33 H 8.978004 10.028282 10.214232 9.379766 8.252033 34 H 5.148640 6.027105 5.843528 4.702624 3.516888 35 H 6.802563 8.064265 8.377793 7.511423 6.139607 36 H 2.909707 4.235064 5.267347 5.289230 4.294492 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285901 9.086455 8.704404 7.417407 6.422621 42 H 11.894852 12.899597 12.733655 11.524859 10.396032 43 H 10.990786 12.148265 12.253178 11.211700 9.951153 44 H 6.708171 7.877767 8.206297 7.444897 6.197089 45 H 5.311078 6.356373 6.567974 5.796165 4.630440 46 H 6.362434 7.338259 7.212610 6.061923 4.842205 47 H 6.749064 7.894661 8.045023 7.085711 5.785108 48 H 7.780556 8.868232 8.852734 7.736833 6.467289 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137078 5.135977 5.710391 6.256572 6.252261 33 H 3.395704 4.310161 4.740066 4.451091 3.559756 34 H 3.181704 3.591623 4.973266 5.855020 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234977 8.256374 9.528709 9.938646 9.113840 37 H 8.326489 9.154214 10.513600 11.136033 10.473297 38 H 10.034392 10.646070 12.028457 12.830155 12.335327 39 H 8.099956 8.171417 9.468224 10.583372 10.535033 40 H 5.844640 6.096422 7.444629 8.443654 8.269306 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176693 5.237500 4.263855 45 H 3.443715 4.433323 5.668795 6.124717 5.451708 46 H 3.360038 3.611561 4.716422 5.485152 5.324311 47 H 3.995878 4.610888 5.522435 5.912920 5.448104 48 H 2.664135 3.038784 3.795159 4.214830 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715359 0.000000 33 H 2.933302 4.152841 0.000000 34 H 4.416138 5.390225 5.247619 0.000000 35 H 2.804533 7.004049 4.398962 3.488096 0.000000 36 H 7.763952 9.350370 8.015657 5.249483 5.199870 37 H 9.099248 9.418175 9.050849 5.696337 6.829037 38 H 10.984229 10.354287 10.832753 7.057199 8.936681 39 H 9.376388 8.350355 9.752100 4.963149 8.037909 40 H 7.066459 7.169647 7.724005 2.689727 5.584947 41 H 3.358345 5.063893 5.009627 3.154520 4.414016 42 H 3.376744 6.939898 5.224886 6.904384 5.947380 43 H 2.129402 6.930798 3.786228 6.532395 4.530778 44 H 2.972314 5.153517 2.540628 3.533875 2.451020 45 H 4.130949 4.682959 3.704666 2.395958 3.255702 46 H 4.353308 7.438570 6.392995 2.552164 3.054041 47 H 4.500932 8.579351 6.691785 3.836282 2.508405 48 H 3.199534 7.594357 5.775836 3.651995 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263273 0.000000 38 H 4.685984 2.449230 0.000000 39 H 6.304234 4.943563 4.291632 0.000000 40 H 4.769037 4.285874 4.942337 2.465911 0.000000 41 H 8.175469 8.844556 10.137721 7.346897 5.421251 42 H 10.993854 12.214028 13.900812 11.565347 9.465165 43 H 9.610833 11.099799 13.062905 11.484701 9.181643 44 H 5.522437 6.720103 8.685360 7.982230 5.776331 45 H 4.826750 5.504225 7.207147 6.317621 4.271389 46 H 5.799757 6.801711 8.358201 6.287667 3.971321 47 H 5.429566 6.936196 8.818140 7.500526 5.133991 48 H 6.718140 8.072199 9.856838 7.990671 5.625376 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246963 4.715957 0.000000 45 H 4.478446 7.181599 6.118473 1.767023 0.000000 46 H 3.371164 6.436789 6.187902 4.651740 4.332320 47 H 4.719869 6.816330 6.074718 4.766469 4.906625 48 H 3.315579 5.103890 4.705188 4.427658 4.777180 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704166 0.0657470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841036587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442505768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1993 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3196 492. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000204 0.000005909 0.000002335 2 9 0.000002965 0.000004448 0.000002064 3 9 -0.000002915 -0.000002554 -0.000001344 4 8 -0.000001124 -0.000001394 -0.000000527 5 7 0.000004659 -0.000001349 0.000000152 6 7 0.000004750 -0.000003828 -0.000000926 7 7 0.000007590 -0.000003263 -0.000000338 8 7 -0.000001501 0.000001354 0.000000277 9 7 -0.000003720 -0.000007622 -0.000003458 10 6 0.000006493 -0.000004804 -0.000001201 11 6 0.000006780 -0.000001007 0.000000214 12 6 0.000003268 0.000000586 0.000000580 13 6 0.000000245 0.000000952 0.000000287 14 6 -0.000001108 0.000003320 0.000001196 15 6 -0.000004239 0.000003455 0.000000902 16 6 -0.000001066 0.000003175 0.000001092 17 6 -0.000000247 0.000004268 0.000001671 18 6 -0.000001178 0.000001704 0.000000595 19 6 -0.000003246 -0.000006024 -0.000002658 20 6 -0.000001654 -0.000000164 -0.000000229 21 6 -0.000000832 -0.000000020 -0.000000059 22 6 -0.000001398 -0.000001794 -0.000000939 23 6 -0.000002710 -0.000004064 -0.000001871 24 6 -0.000003618 -0.000004317 -0.000002155 25 6 -0.000002897 -0.000002430 -0.000001277 26 6 0.000000143 0.000000856 0.000000242 27 6 -0.000001413 -0.000000922 -0.000000417 28 6 -0.000001413 -0.000000865 -0.000000554 29 6 -0.000000131 0.000001022 0.000000362 30 6 0.000001317 0.000002757 0.000001338 31 6 0.000001556 0.000002547 0.000001147 32 1 0.000006803 -0.000006913 -0.000001898 33 1 0.000007103 0.000000880 0.000001187 34 1 -0.000001360 -0.000001169 -0.000000739 35 1 -0.000000111 0.000004890 0.000001927 36 1 0.000000192 0.000005060 0.000002015 37 1 0.000000227 0.000001736 0.000000696 38 1 -0.000000741 -0.000001656 -0.000000735 39 1 -0.000004543 -0.000006030 -0.000002881 40 1 -0.000003630 -0.000002619 -0.000001429 41 1 -0.000002405 -0.000002351 -0.000001187 42 1 -0.000000237 0.000001003 0.000000350 43 1 0.000002439 0.000004243 0.000001932 44 1 0.000004247 0.000002406 0.000001469 45 1 0.000003289 0.000000027 0.000000371 46 1 -0.000005255 0.000001810 0.000000094 47 1 -0.000005180 0.000005191 0.000001434 48 1 -0.000004397 0.000003556 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007622 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000056 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= 1.82D-10 DEPred=-3.30D-11 R=-5.50D+00 Trust test=-5.50D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00242 0.00295 0.00353 0.00695 Eigenvalues --- 0.00846 0.01121 0.01324 0.01682 0.01771 Eigenvalues --- 0.01832 0.01882 0.01938 0.02111 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02233 0.02245 Eigenvalues --- 0.02248 0.02256 0.02265 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02559 Eigenvalues --- 0.02606 0.02647 0.03359 0.03817 0.04678 Eigenvalues --- 0.04836 0.04977 0.05397 0.05459 0.05616 Eigenvalues --- 0.05696 0.05965 0.05967 0.06600 0.06878 Eigenvalues --- 0.07523 0.08299 0.08524 0.09614 0.12726 Eigenvalues --- 0.15480 0.15702 0.15789 0.15899 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16065 0.16094 0.16145 0.16388 0.16993 Eigenvalues --- 0.19104 0.19403 0.20580 0.22049 0.22238 Eigenvalues --- 0.22756 0.22976 0.23070 0.23589 0.24002 Eigenvalues --- 0.24143 0.24599 0.24959 0.24996 0.25096 Eigenvalues --- 0.25158 0.25611 0.25809 0.26150 0.26268 Eigenvalues --- 0.29430 0.30029 0.30493 0.31173 0.32752 Eigenvalues --- 0.33708 0.34366 0.34716 0.34952 0.35018 Eigenvalues --- 0.35087 0.35196 0.35346 0.35841 0.35949 Eigenvalues --- 0.35973 0.35992 0.36028 0.36079 0.36193 Eigenvalues --- 0.36405 0.36482 0.36623 0.37083 0.38496 Eigenvalues --- 0.39091 0.40085 0.41213 0.42269 0.42921 Eigenvalues --- 0.43278 0.43998 0.46112 0.46303 0.46885 Eigenvalues --- 0.47237 0.47589 0.47711 0.47987 0.48392 Eigenvalues --- 0.48868 0.49413 0.50237 0.52558 0.52836 Eigenvalues --- 0.53479 0.54203 0.54527 0.55975 0.60169 Eigenvalues --- 0.64060 0.67372 1.28563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.95365504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41418 0.58582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.973456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103412 6.707358 2 9 0 -1.697001 11.031344 3.033318 3 9 0 2.321677 9.168296 -0.073679 4 8 0 1.177104 8.315083 4.493231 5 7 0 1.079504 11.286949 4.980478 6 7 0 2.365777 11.070345 5.323365 7 7 0 2.157535 13.025847 4.211449 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577544 4.015320 12.028164 10 6 0 2.968086 12.140445 4.841984 11 6 0 0.976252 12.449064 4.316286 12 6 0 0.046936 10.313920 5.241100 13 6 0 0.063434 9.133612 4.239870 14 6 0 -1.258354 8.319588 4.396131 15 6 0 -1.263084 7.089969 3.487265 16 6 0 -1.428189 7.895643 5.824562 17 6 0 -2.170586 7.374869 8.072483 18 6 0 -0.877308 7.027776 7.795508 19 6 0 2.820985 4.525307 11.312746 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209784 6.269731 10.078393 22 6 0 0.686047 5.658901 10.933818 23 6 0 1.889906 5.153182 10.432335 24 6 0 2.181792 5.265555 9.070266 25 6 0 1.276016 5.876131 8.223186 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221569 9.170870 1.995444 28 6 0 1.318248 9.627100 0.694055 29 6 0 0.425103 10.532915 0.153628 30 6 0 -0.603147 11.000365 0.960310 31 6 0 -0.697122 10.542552 2.259206 32 1 0 4.028945 12.289687 4.956906 33 1 0 0.036018 12.825308 3.949071 34 1 0 0.990442 7.853038 5.328557 35 1 0 -2.085187 8.975605 4.125581 36 1 0 -2.727382 7.232326 8.982249 37 1 0 -1.128338 6.670716 10.482282 38 1 0 0.463852 5.576382 11.987638 39 1 0 3.111370 4.873668 8.683861 40 1 0 1.495467 5.957877 7.169243 41 1 0 1.937461 8.463527 2.382130 42 1 0 0.535743 10.864238 -0.867928 43 1 0 -1.327372 11.713816 0.596294 44 1 0 -0.907527 10.831622 5.209935 45 1 0 0.199414 9.921300 6.243553 46 1 0 -0.412941 6.452166 3.721829 47 1 0 -2.178838 6.518879 3.627763 48 1 0 -1.198186 7.387806 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382834 3.400844 5.619269 3.013125 0.000000 6 N 6.202813 4.663904 5.722571 3.113444 1.348698 7 N 7.487711 4.497052 5.768012 4.819952 2.185708 8 N 2.551088 5.225525 7.390170 2.792944 4.523880 9 N 9.328286 12.567922 13.213061 9.001405 10.430085 10 C 7.365004 5.124882 5.780593 4.238235 2.077108 11 C 6.296675 3.286672 5.643173 4.142637 1.342506 12 C 3.966934 2.903500 5.893536 2.414940 1.442534 13 C 3.993458 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752916 3.991088 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301390 17 C 1.711817 6.243979 9.474004 4.990198 5.952138 18 C 2.538353 6.275262 8.760105 4.096682 5.467547 19 C 8.171468 11.458169 12.306800 7.973113 9.426037 20 C 3.975386 7.547049 9.487654 4.770105 6.243073 21 C 4.688071 8.632372 10.857004 6.107451 7.267976 22 C 6.059508 9.846825 11.668596 6.984096 8.201951 23 C 6.748947 10.107627 11.255394 6.765993 8.246368 24 C 6.284006 9.205112 9.942972 5.590910 7.361969 25 C 4.971932 7.896187 8.987198 4.457672 6.311159 26 C 5.204324 2.363644 3.615496 2.349790 2.869535 27 C 6.352254 3.613391 2.343398 2.640699 3.661749 28 C 7.503184 4.066421 1.344167 4.021821 4.602773 29 C 7.741323 3.611699 2.347519 4.931170 4.929025 30 C 6.834384 2.344107 3.602805 4.781377 4.367516 31 C 5.531727 1.355701 4.055130 3.669497 3.334044 32 H 8.284718 6.170095 6.161545 4.913804 3.115324 33 H 6.208097 2.657115 5.897498 4.684049 2.125844 34 H 4.137664 4.753114 5.717188 0.972676 3.452656 35 H 2.845103 2.360040 6.090268 3.348731 4.011039 36 H 2.442263 7.133302 10.547549 6.047202 6.851753 37 H 4.410328 8.650174 11.382830 6.624782 7.513589 38 H 6.752839 10.705407 12.721192 8.010952 9.060347 39 H 7.106809 9.641889 9.785803 5.757265 7.679433 40 H 4.915328 7.282705 7.965509 3.580337 5.776048 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888821 43 H 7.270609 2.557632 4.499343 5.745425 5.019596 44 H 3.696767 2.323966 6.411785 3.345492 2.051405 45 H 3.625312 3.890269 6.706596 2.568937 2.057891 46 H 4.223606 4.805385 5.409379 2.567833 5.214089 47 H 3.538165 4.576884 6.401150 3.903554 5.931368 48 H 4.648458 3.724713 4.678645 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688506 0.000000 9 N 9.807960 12.012787 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864174 0.000000 11 C 2.201330 1.318749 5.760653 11.720402 2.083028 12 C 2.440485 3.587388 3.289166 9.909682 3.468228 13 C 3.197762 4.419905 2.953628 9.960091 4.223812 14 C 4.643356 5.818185 2.463186 10.008025 5.714940 15 C 5.690631 6.889101 3.133017 10.287473 6.726468 16 C 4.972334 6.463632 1.301575 8.865605 6.189591 17 C 6.464734 8.097763 2.300819 7.744352 7.717045 18 C 5.742078 7.617914 1.376355 6.843681 7.046258 19 C 8.883548 11.096295 6.464996 1.159436 9.994134 20 C 6.221873 8.289712 2.455755 5.377742 7.517189 21 C 7.231162 9.255827 3.729673 4.819526 8.484346 22 C 7.973858 10.081042 4.867853 3.501386 9.183058 23 C 7.832039 10.037424 5.070810 2.586411 9.013120 24 C 6.911490 9.155917 4.228662 3.501481 8.109299 25 C 6.047842 8.245577 2.849226 4.820530 7.316916 26 C 3.619711 4.165591 4.409662 11.309558 4.257382 27 C 3.999034 4.543958 5.166956 11.523272 4.468947 28 C 4.960926 4.962655 6.509670 12.847510 5.122908 29 C 5.548083 5.067735 7.178359 13.907607 5.570601 30 C 5.277846 4.721636 6.658254 13.739230 5.396377 31 C 4.364514 4.257589 5.336224 12.502403 4.760016 32 H 2.094568 2.144718 6.883989 10.893649 1.077452 33 H 3.224338 2.147066 6.088763 12.467159 3.140598 34 H 3.498947 5.419223 1.960036 8.142844 4.746544 35 H 5.062974 5.866218 3.314875 10.914292 6.005415 36 H 7.352420 8.954765 3.340584 7.705765 8.583110 37 H 7.627581 9.513569 4.076031 5.620160 8.860676 38 H 8.843839 10.901018 5.825756 3.483337 10.020902 39 H 7.088557 9.347207 4.861746 3.484027 8.221107 40 H 5.504728 7.690453 2.492036 5.631846 6.768226 41 H 3.953457 4.920326 4.918828 10.748135 4.542334 42 H 6.459381 5.753506 8.246826 14.915409 6.336252 43 H 6.033126 5.189928 7.413489 14.629173 6.054656 44 H 3.283957 3.899513 3.763495 10.633253 4.107162 45 H 2.619194 4.195461 2.695969 8.930514 3.815042 46 H 5.622612 7.075334 2.924506 9.531914 6.711379 47 H 6.651649 7.841266 3.442865 10.486681 7.717977 48 H 5.879070 6.795458 4.132721 11.228093 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054010 4.644584 4.772101 3.903873 4.682836 18 C 6.703062 4.263564 4.238173 3.656466 4.325928 19 C 10.730303 8.835626 8.880661 8.881281 9.192131 20 C 7.544531 5.242677 5.249535 4.912655 5.438138 21 C 8.531864 6.310371 6.508826 6.131029 6.724969 22 C 9.485898 7.381376 7.567708 7.321292 7.829318 23 C 9.564032 7.548422 7.584619 7.508224 7.869338 24 C 8.698071 6.686263 6.540798 6.558145 6.809226 25 C 7.652266 5.486114 5.286619 5.199987 5.509027 26 C 3.290235 2.527701 1.516850 2.516212 3.004203 27 C 4.024058 3.636015 2.525889 3.554996 3.567797 28 C 4.604454 4.771118 3.793533 4.696150 4.571906 29 C 4.615530 5.106206 4.334308 5.072640 5.081042 30 C 3.981935 4.383945 3.832051 4.406896 4.702362 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118616 6.635638 7.563232 33 H 1.077240 2.824274 3.703233 4.709223 5.898732 34 H 4.706202 2.637004 1.919493 2.478744 3.008490 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918488 5.584734 5.821829 4.936867 5.688522 37 H 8.708508 6.490316 6.815709 6.306895 7.008866 38 H 10.312417 8.254324 8.534760 8.253615 8.805089 39 H 9.001170 7.130197 6.869213 7.025203 7.145099 40 H 7.109462 4.979065 4.551619 4.566329 4.737953 41 H 4.533143 3.895093 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037266 43 H 4.436848 5.042088 4.676264 5.095519 5.453605 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184337 4.175263 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257516 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071487 8.466741 7.874490 11.876157 8.738690 29 C 6.522989 8.911741 8.507680 12.897966 9.517530 30 C 5.829317 8.135361 7.910535 12.681640 9.046931 31 C 4.500261 6.782293 6.560241 11.425888 7.714578 32 H 7.059798 8.502731 7.734125 10.106506 8.040416 33 H 5.473843 7.181846 7.017167 11.439833 8.010371 34 H 2.469334 4.213060 3.202405 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847724 7.102207 6.268092 9.800312 6.919760 42 H 7.580172 9.971502 9.579681 13.920244 10.585971 43 H 6.474828 8.685095 8.601757 13.554552 9.808966 44 H 3.044475 4.662471 4.599494 9.534973 5.743869 45 H 2.632096 3.930165 3.455485 7.854049 4.314693 46 H 2.745149 4.782142 4.140269 8.473080 5.014240 47 H 2.699052 4.526402 4.395800 9.382512 5.560963 48 H 3.427902 5.713555 5.374890 10.150492 6.474978 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053641 8.999000 7.884246 6.673715 27 C 8.706288 9.618485 9.368544 8.137974 7.045782 28 C 10.083284 10.999956 10.732047 9.483127 8.411859 29 C 10.820295 11.833707 11.693545 10.504165 9.355611 30 C 10.279741 11.387016 11.407196 10.315780 9.085065 31 C 8.923799 10.050478 10.126108 9.084348 7.825460 32 H 8.968630 9.532354 9.245837 8.346863 7.705900 33 H 8.978007 10.028291 10.214261 9.379811 8.252073 34 H 5.148626 6.027093 5.843527 4.702634 3.516901 35 H 6.802563 8.064265 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285884 9.086437 8.704392 7.417405 6.422622 42 H 11.894841 12.899587 12.733650 11.524861 10.396036 43 H 10.990781 12.148262 12.253183 11.211713 9.951165 44 H 6.708172 7.877776 8.206325 7.444941 6.197131 45 H 5.311064 6.356370 6.567998 5.796213 4.630487 46 H 6.362426 7.338244 7.212583 6.061886 4.842170 47 H 6.749065 7.894654 8.044998 7.085673 5.785071 48 H 7.780551 8.868222 8.852714 7.736806 6.467264 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137107 5.136014 5.710442 6.256629 6.252313 33 H 3.395671 4.310117 4.740018 4.451049 3.559725 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234969 8.256368 9.528705 9.938641 9.113835 37 H 8.326471 9.154193 10.513581 11.136016 10.473282 38 H 10.034379 10.646052 12.028438 12.830141 12.335317 39 H 8.099975 8.171426 9.468231 10.583382 10.535051 40 H 5.844662 6.096437 7.444640 8.443667 8.269324 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360038 3.611562 4.716422 5.485152 5.324311 47 H 3.995879 4.610888 5.522435 5.912919 5.448103 48 H 2.664136 3.038784 3.795158 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933276 4.152841 0.000000 34 H 4.416138 5.390220 5.247606 0.000000 35 H 2.804533 7.004060 4.398963 3.488095 0.000000 36 H 7.763946 9.350306 8.015654 5.249472 5.199871 37 H 9.099233 9.418077 9.050833 5.696314 6.829036 38 H 10.984220 10.354204 10.832753 7.057182 8.936681 39 H 9.376409 8.350417 9.752159 4.963169 8.037911 40 H 7.066481 7.169711 7.724060 2.689760 5.584948 41 H 3.358345 5.063920 5.009583 3.154517 4.414017 42 H 3.376744 6.939961 5.224844 6.904383 5.947381 43 H 2.129402 6.930852 3.786207 6.532395 4.530778 44 H 2.972311 5.153516 2.540638 3.533881 2.451022 45 H 4.130950 4.682950 3.704674 2.395965 3.255694 46 H 4.353308 7.438577 6.392976 2.552157 3.054041 47 H 4.500931 8.579360 6.691776 3.836277 2.508405 48 H 3.199533 7.594378 5.775816 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175462 8.844533 10.137698 7.346902 5.421263 42 H 10.993850 12.214011 13.900797 11.565356 9.465176 43 H 9.610828 11.099786 13.062898 11.484720 9.181662 44 H 5.522422 6.720085 8.685360 7.982287 5.776387 45 H 4.826714 5.504184 7.207132 6.317688 4.271460 46 H 5.799767 6.801711 8.358191 6.287621 3.971273 47 H 5.429588 6.936212 8.818141 7.500476 5.133938 48 H 6.718152 8.072202 9.856832 7.990636 5.625342 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371166 6.436789 6.187901 4.651743 4.332316 47 H 4.719870 6.816329 6.074716 4.766472 4.906619 48 H 3.315580 5.103889 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840491161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441960373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000008 0.000013 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3444 3303. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1302 830. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000143 0.000005892 0.000002329 2 9 0.000002960 0.000004407 0.000002071 3 9 -0.000002928 -0.000002558 -0.000001318 4 8 -0.000001137 -0.000001367 -0.000000667 5 7 0.000005008 -0.000001278 0.000000055 6 7 0.000004750 -0.000003841 -0.000001013 7 7 0.000007572 -0.000003182 -0.000000389 8 7 -0.000001476 0.000001333 0.000000327 9 7 -0.000003721 -0.000007592 -0.000003426 10 6 0.000006431 -0.000004981 -0.000001105 11 6 0.000006629 -0.000000914 0.000000386 12 6 0.000003278 0.000000607 0.000000611 13 6 0.000000271 0.000000678 0.000000332 14 6 -0.000001206 0.000003274 0.000001152 15 6 -0.000004208 0.000003498 0.000000892 16 6 -0.000000923 0.000003267 0.000001176 17 6 -0.000000324 0.000004215 0.000001618 18 6 -0.000001084 0.000001812 0.000000523 19 6 -0.000003226 -0.000006054 -0.000002692 20 6 -0.000001633 -0.000000224 -0.000000231 21 6 -0.000000898 0.000000034 -0.000000083 22 6 -0.000001381 -0.000001873 -0.000000895 23 6 -0.000002686 -0.000004066 -0.000001918 24 6 -0.000003518 -0.000004309 -0.000002073 25 6 -0.000002965 -0.000002396 -0.000001305 26 6 0.000000170 0.000000825 0.000000355 27 6 -0.000001326 -0.000000940 -0.000000549 28 6 -0.000001389 -0.000000878 -0.000000481 29 6 -0.000000141 0.000001005 0.000000373 30 6 0.000001367 0.000002790 0.000001202 31 6 0.000001407 0.000002712 0.000001220 32 1 0.000006815 -0.000006920 -0.000001934 33 1 0.000007063 0.000000893 0.000001170 34 1 -0.000001378 -0.000001218 -0.000000640 35 1 -0.000000129 0.000004911 0.000001897 36 1 0.000000168 0.000005058 0.000002001 37 1 0.000000218 0.000001686 0.000000680 38 1 -0.000000758 -0.000001680 -0.000000723 39 1 -0.000004554 -0.000005993 -0.000002869 40 1 -0.000003623 -0.000002580 -0.000001426 41 1 -0.000002419 -0.000002373 -0.000001206 42 1 -0.000000253 0.000001006 0.000000356 43 1 0.000002461 0.000004230 0.000001946 44 1 0.000004164 0.000002439 0.000001424 45 1 0.000003244 0.000000075 0.000000424 46 1 -0.000005234 0.000001796 0.000000105 47 1 -0.000005185 0.000005190 0.000001432 48 1 -0.000004413 0.000003585 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007592 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000018 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= -1.37D-10 DEPred=-3.97D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00244 0.00325 0.00354 0.00693 Eigenvalues --- 0.00848 0.01124 0.01323 0.01682 0.01776 Eigenvalues --- 0.01835 0.01887 0.01938 0.02113 0.02123 Eigenvalues --- 0.02184 0.02192 0.02227 0.02235 0.02246 Eigenvalues --- 0.02248 0.02256 0.02266 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02559 Eigenvalues --- 0.02613 0.02657 0.03359 0.03840 0.04681 Eigenvalues --- 0.04841 0.04975 0.05399 0.05461 0.05616 Eigenvalues --- 0.05696 0.05966 0.05992 0.06610 0.06921 Eigenvalues --- 0.07536 0.08341 0.08542 0.09618 0.12743 Eigenvalues --- 0.15555 0.15726 0.15787 0.15898 0.15982 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16068 0.16097 0.16147 0.16422 0.16993 Eigenvalues --- 0.19116 0.19409 0.20552 0.22049 0.22233 Eigenvalues --- 0.22791 0.22977 0.23071 0.23594 0.24000 Eigenvalues --- 0.24132 0.24594 0.24960 0.25000 0.25101 Eigenvalues --- 0.25146 0.25628 0.25823 0.26161 0.26326 Eigenvalues --- 0.29487 0.30037 0.30511 0.31209 0.32755 Eigenvalues --- 0.33736 0.34339 0.34731 0.34955 0.35018 Eigenvalues --- 0.35090 0.35210 0.35357 0.35844 0.35949 Eigenvalues --- 0.35974 0.35992 0.36028 0.36083 0.36204 Eigenvalues --- 0.36404 0.36482 0.36623 0.37082 0.38499 Eigenvalues --- 0.39091 0.40103 0.41242 0.42274 0.42920 Eigenvalues --- 0.43295 0.44023 0.46116 0.46317 0.46895 Eigenvalues --- 0.47249 0.47593 0.47729 0.48004 0.48435 Eigenvalues --- 0.48868 0.49473 0.50253 0.52569 0.52827 Eigenvalues --- 0.53520 0.54206 0.54537 0.55946 0.60174 Eigenvalues --- 0.64032 0.67296 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.11498880D-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: 0.81000 0.19000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 -0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 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-0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 -0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14140 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 -0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 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=-1.917384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103407 6.707356 2 9 0 -1.696997 11.031346 3.033323 3 9 0 2.321675 9.168298 -0.073681 4 8 0 1.177103 8.315077 4.493228 5 7 0 1.079506 11.286945 4.980477 6 7 0 2.365782 11.070338 5.323352 7 7 0 2.157531 13.025848 4.211451 8 7 0 -0.480710 7.326357 6.511798 9 7 0 3.577545 4.015330 12.028170 10 6 0 2.968088 12.140441 4.841973 11 6 0 0.976249 12.449064 4.316294 12 6 0 0.046940 10.313915 5.241101 13 6 0 0.063435 9.133608 4.239869 14 6 0 -1.258355 8.319586 4.396129 15 6 0 -1.263087 7.089969 3.487262 16 6 0 -1.428190 7.895641 5.824561 17 6 0 -2.170588 7.374864 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820985 4.525315 11.312751 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209787 6.269730 10.078393 22 6 0 0.686045 5.658902 10.933819 23 6 0 1.889906 5.153187 10.432338 24 6 0 2.181793 5.265560 9.070269 25 6 0 1.276017 5.876134 8.223188 26 6 0 0.193141 9.629452 2.812231 27 6 0 1.221569 9.170869 1.995443 28 6 0 1.318248 9.627102 0.694055 29 6 0 0.425104 10.532921 0.153630 30 6 0 -0.603145 11.000370 0.960314 31 6 0 -0.697119 10.542555 2.259209 32 1 0 4.028948 12.289682 4.956888 33 1 0 0.036012 12.825311 3.949089 34 1 0 0.990442 7.853033 5.328554 35 1 0 -2.085186 8.975606 4.125581 36 1 0 -2.727384 7.232321 8.982246 37 1 0 -1.128342 6.670713 10.482280 38 1 0 0.463848 5.576383 11.987639 39 1 0 3.111373 4.873675 8.683865 40 1 0 1.495469 5.957880 7.169245 41 1 0 1.937459 8.463524 2.382126 42 1 0 0.535745 10.864246 -0.867925 43 1 0 -1.327368 11.713823 0.596300 44 1 0 -0.907523 10.831617 5.209941 45 1 0 0.199421 9.921293 6.243553 46 1 0 -0.412946 6.452163 3.721826 47 1 0 -2.178842 6.518881 3.627760 48 1 0 -1.198188 7.387807 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382837 3.400840 5.619267 3.013128 0.000000 6 N 6.202820 4.663896 5.722557 3.113443 1.348698 7 N 7.487712 4.497045 5.768014 4.819958 2.185708 8 N 2.551088 5.225523 7.390172 2.792944 4.523879 9 N 9.328286 12.567917 13.213065 9.001405 10.430080 10 C 7.365009 5.124873 5.780582 4.238238 2.077108 11 C 6.296674 3.286668 5.643180 4.142644 1.342506 12 C 3.966937 2.903499 5.893536 2.414940 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752914 3.991089 5.463542 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243977 9.474006 4.990199 5.952141 18 C 2.538353 6.275259 8.760107 4.096683 5.467547 19 C 8.171468 11.458164 12.306804 7.973113 9.426032 20 C 3.975386 7.547046 9.487657 4.770105 6.243072 21 C 4.688070 8.632369 10.857007 6.107452 7.267976 22 C 6.059508 9.846821 11.668599 6.984097 8.201949 23 C 6.748947 10.107623 11.255397 6.765993 8.246364 24 C 6.284006 9.205108 9.942975 5.590909 7.361964 25 C 4.971932 7.896184 8.987201 4.457671 6.311155 26 C 5.204325 2.363644 3.615496 2.349790 2.869532 27 C 6.352254 3.613391 2.343398 2.640699 3.661747 28 C 7.503184 4.066421 1.344167 4.021822 4.602770 29 C 7.741323 3.611699 2.347519 4.931170 4.929021 30 C 6.834384 2.344108 3.602805 4.781377 4.367511 31 C 5.531727 1.355701 4.055130 3.669497 3.334039 32 H 8.284726 6.170086 6.161528 4.913805 3.115324 33 H 6.208092 2.657115 5.897514 4.684057 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133300 10.547551 6.047203 6.851755 37 H 4.410328 8.650171 11.382832 6.624784 7.513590 38 H 6.752839 10.705402 12.721195 8.010953 9.060346 39 H 7.106809 9.641885 9.785807 5.757264 7.679427 40 H 4.915328 7.282702 7.965512 3.580335 5.776042 41 H 6.501105 4.497448 2.583663 2.248762 3.931821 42 H 8.765270 4.498088 2.587781 5.970893 5.888816 43 H 7.270609 2.557632 4.499343 5.745425 5.019590 44 H 3.696767 2.323968 6.411786 3.345492 2.051405 45 H 3.625319 3.890270 6.706594 2.568936 2.057891 46 H 4.223604 4.805386 5.409382 2.567833 5.214090 47 H 3.538162 4.576885 6.401151 3.903553 5.931368 48 H 4.648457 3.724714 4.678646 3.272333 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688506 0.000000 9 N 9.807961 12.012783 7.606753 0.000000 10 C 1.318946 1.355915 6.152880 10.864175 0.000000 11 C 2.201330 1.318749 5.760651 11.720394 2.083028 12 C 2.440485 3.587388 3.289163 9.909675 3.468228 13 C 3.197759 4.419907 2.953627 9.960089 4.223811 14 C 4.643355 5.818185 2.463187 10.008026 5.714939 15 C 5.690628 6.889103 3.133019 10.287479 6.726466 16 C 4.972337 6.463632 1.301575 8.865605 6.189593 17 C 6.464742 8.097764 2.300820 7.744352 7.717052 18 C 5.742084 7.617914 1.376355 6.843681 7.046263 19 C 8.883549 11.096292 6.464996 1.159436 9.994136 20 C 6.221878 8.289711 2.455755 5.377742 7.517193 21 C 7.231169 9.255826 3.729673 4.819526 8.484352 22 C 7.973863 10.081041 4.867853 3.501386 9.183063 23 C 7.832041 10.037422 5.070811 2.586411 9.013122 24 C 6.911489 9.155914 4.228662 3.501481 8.109299 25 C 6.047842 8.245575 2.849227 4.820530 7.316916 26 C 3.619702 4.165591 4.409662 11.309557 4.257375 27 C 3.999023 4.543961 5.166957 11.523273 4.468940 28 C 4.960912 4.962655 6.509671 12.847512 5.122897 29 C 5.548069 5.067731 7.178360 13.907608 5.570588 30 C 5.277833 4.721630 6.658254 13.739228 5.396364 31 C 4.364504 4.257584 5.336223 12.502400 4.760006 32 H 2.094568 2.144718 6.883993 10.893654 1.077452 33 H 3.224338 2.147066 6.088759 12.467148 3.140598 34 H 3.498948 5.419228 1.960036 8.142844 4.746548 35 H 5.062971 5.866216 3.314875 10.914292 6.005413 36 H 7.352430 8.954766 3.340584 7.705765 8.583118 37 H 7.627591 9.513569 4.076031 5.620160 8.860684 38 H 8.843846 10.901017 5.825756 3.483337 10.020909 39 H 7.088553 9.347204 4.861747 3.484027 8.221104 40 H 5.504724 7.690451 2.492037 5.631846 6.768224 41 H 3.953447 4.920331 4.918829 10.748138 4.542330 42 H 6.459366 5.753501 8.246826 14.915410 6.336237 43 H 6.033113 5.189919 7.413489 14.629171 6.054642 44 H 3.283958 3.899511 3.763489 10.633243 4.107162 45 H 2.619197 4.195461 2.695965 8.930504 3.815044 46 H 5.622611 7.075338 2.924508 9.531921 6.711380 47 H 6.651647 7.841266 3.442869 10.486689 7.717975 48 H 5.879064 6.795459 4.132722 11.228099 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867011 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892142 2.503748 1.499663 2.477767 17 C 7.054008 4.644584 4.772101 3.903873 4.682836 18 C 6.703059 4.263562 4.238172 3.656466 4.325930 19 C 10.730297 8.835618 8.880659 8.881281 9.192136 20 C 7.544527 5.242673 5.249534 4.912655 5.438141 21 C 8.531860 6.310367 6.508825 6.131029 6.724971 22 C 9.485893 7.381371 7.567707 7.321292 7.829322 23 C 9.564026 7.548416 7.584617 7.508225 7.869343 24 C 8.698066 6.686256 6.540796 6.558146 6.809232 25 C 7.652261 5.486108 5.286618 5.199988 5.509032 26 C 3.290239 2.527701 1.516850 2.516212 3.004204 27 C 4.024065 3.636015 2.525889 3.554997 3.567798 28 C 4.604460 4.771118 3.793533 4.696151 4.571907 29 C 4.615532 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265967 3.081814 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118614 6.635637 7.563229 33 H 1.077240 2.824274 3.703239 4.709224 5.898737 34 H 4.706206 2.637003 1.919493 2.478745 3.008491 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918486 5.584735 5.821830 4.936867 5.688522 37 H 8.708504 6.490314 6.815709 6.306895 7.008867 38 H 10.312411 8.254320 8.534759 8.253615 8.805092 39 H 9.001164 7.130188 6.869211 7.025204 7.145106 40 H 7.109458 4.979058 4.551617 4.566330 4.737959 41 H 4.533151 3.895093 2.722534 3.780232 3.653967 42 H 5.438917 6.153209 5.413662 6.115910 6.037269 43 H 4.436845 5.042087 4.676264 5.095519 5.453607 44 H 2.638814 1.086272 2.183353 2.663769 4.134486 45 H 3.272219 1.087342 2.157241 2.846674 4.213368 46 H 6.184341 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827999 7.187681 6.529847 10.533354 7.362483 28 C 6.071488 8.466742 7.874491 11.876159 8.738691 29 C 6.522990 8.911741 8.507680 12.897967 9.517530 30 C 5.829317 8.135360 7.910535 12.681639 9.046930 31 C 4.500261 6.782293 6.560240 11.425885 7.714577 32 H 7.059802 8.502741 7.734132 10.106511 8.040424 33 H 5.473841 7.181840 7.017160 11.439822 8.010364 34 H 2.469335 4.213061 3.202406 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919762 42 H 7.580172 9.971503 9.579681 13.920245 10.585972 43 H 6.474828 8.685094 8.601756 13.554550 9.808965 44 H 3.044471 4.662468 4.599488 9.534962 5.743861 45 H 2.632098 3.930168 3.455484 7.854040 4.314688 46 H 2.745149 4.782142 4.140270 8.473087 5.014244 47 H 2.699052 4.526402 4.395802 9.382519 5.560968 48 H 3.427902 5.713554 5.374891 10.150497 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053641 8.998999 7.884246 6.673715 27 C 8.706289 9.618486 9.368546 8.137975 7.045783 28 C 10.083285 10.999957 10.732048 9.483129 8.411860 29 C 10.820295 11.833707 11.693545 10.504166 9.355612 30 C 10.279740 11.387015 11.407195 10.315779 9.085064 31 C 8.923797 10.050476 10.126106 9.084347 7.825458 32 H 8.968640 9.532363 9.245843 8.346866 7.705903 33 H 8.977997 10.028281 10.214251 9.379803 8.252067 34 H 5.148627 6.027094 5.843527 4.702634 3.516900 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704395 7.417407 6.422624 42 H 11.894842 12.899587 12.733651 11.524863 10.396037 43 H 10.990779 12.148260 12.253181 11.211712 9.951164 44 H 6.708164 7.877767 8.206315 7.444931 6.197122 45 H 5.311060 6.356365 6.567990 5.796203 4.630478 46 H 6.362429 7.338248 7.212589 6.061893 4.842176 47 H 6.749068 7.894659 8.045005 7.085680 5.785078 48 H 7.780553 8.868225 8.852718 7.736811 6.467268 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137099 5.136003 5.710426 6.256611 6.252296 33 H 3.395681 4.310130 4.740033 4.451062 3.559734 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234970 8.256369 9.528705 9.938642 9.113835 37 H 8.326470 9.154195 10.513582 11.136016 10.473281 38 H 10.034378 10.646053 12.028440 12.830141 12.335315 39 H 8.099974 8.171428 9.468233 10.583383 10.535050 40 H 5.844661 6.096438 7.444642 8.443668 8.269324 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433324 5.668796 6.124719 5.451710 46 H 3.360040 3.611565 4.716425 5.485155 5.324313 47 H 3.995879 4.610889 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715386 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390223 5.247611 0.000000 35 H 2.804533 7.004057 4.398962 3.488095 0.000000 36 H 7.763945 9.350317 8.015646 5.249474 5.199871 37 H 9.099232 9.418090 9.050823 5.696316 6.829035 38 H 10.984218 10.354215 10.832742 7.057183 8.936680 39 H 9.376407 8.350417 9.752152 4.963167 8.037911 40 H 7.066480 7.169711 7.724055 2.689758 5.584949 41 H 3.358345 5.063912 5.009597 3.154518 4.414016 42 H 3.376745 6.939940 5.224857 6.904383 5.947381 43 H 2.129402 6.930834 3.786213 6.532395 4.530778 44 H 2.972313 5.153517 2.540635 3.533879 2.451021 45 H 4.130950 4.682953 3.704672 2.395963 3.255697 46 H 4.353309 7.438576 6.392983 2.552158 3.054041 47 H 4.500932 8.579358 6.691779 3.836278 2.508405 48 H 3.199535 7.594372 5.775822 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844536 10.137701 7.346904 5.421265 42 H 10.993851 12.214011 13.900797 11.565357 9.465178 43 H 9.610827 11.099783 13.062895 11.484719 9.181661 44 H 5.522419 6.720078 8.685351 7.982277 5.776379 45 H 4.826718 5.504184 7.207127 6.317676 4.271450 46 H 5.799766 6.801713 8.358195 6.287629 3.971280 47 H 5.429587 6.936213 8.818145 7.500485 5.133946 48 H 6.718152 8.072202 9.856834 7.990642 5.625347 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246962 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371168 6.436792 6.187903 4.651742 4.332316 47 H 4.719871 6.816331 6.074717 4.766470 4.906620 48 H 3.315580 5.103892 4.705189 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841829450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443298633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000006 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3160 436. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 0.000005894 0.000002321 2 9 0.000002980 0.000004388 0.000002056 3 9 -0.000002887 -0.000002577 -0.000001347 4 8 -0.000001103 -0.000001404 -0.000000686 5 7 0.000004857 -0.000001317 0.000000046 6 7 0.000004730 -0.000003812 -0.000000921 7 7 0.000007640 -0.000003205 -0.000000404 8 7 -0.000001500 0.000001298 0.000000352 9 7 -0.000003720 -0.000007611 -0.000003430 10 6 0.000006458 -0.000004869 -0.000001151 11 6 0.000006656 -0.000001011 0.000000368 12 6 0.000003258 0.000000613 0.000000621 13 6 0.000000217 0.000000793 0.000000317 14 6 -0.000001173 0.000003269 0.000001132 15 6 -0.000004210 0.000003481 0.000000867 16 6 -0.000000934 0.000003317 0.000001179 17 6 -0.000000224 0.000004215 0.000001610 18 6 -0.000001102 0.000001794 0.000000603 19 6 -0.000003129 -0.000006104 -0.000002601 20 6 -0.000001657 -0.000000208 -0.000000269 21 6 -0.000000855 0.000000046 -0.000000124 22 6 -0.000001477 -0.000001823 -0.000000858 23 6 -0.000002761 -0.000004028 -0.000001939 24 6 -0.000003503 -0.000004302 -0.000002195 25 6 -0.000003028 -0.000002388 -0.000001285 26 6 0.000000130 0.000000848 0.000000336 27 6 -0.000001374 -0.000000920 -0.000000489 28 6 -0.000001440 -0.000000830 -0.000000493 29 6 -0.000000134 0.000000993 0.000000369 30 6 0.000001349 0.000002772 0.000001269 31 6 0.000001484 0.000002654 0.000001217 32 1 0.000006802 -0.000006927 -0.000001923 33 1 0.000007084 0.000000900 0.000001160 34 1 -0.000001378 -0.000001227 -0.000000631 35 1 -0.000000126 0.000004896 0.000001907 36 1 0.000000167 0.000005059 0.000001994 37 1 0.000000226 0.000001684 0.000000686 38 1 -0.000000742 -0.000001679 -0.000000728 39 1 -0.000004540 -0.000006017 -0.000002866 40 1 -0.000003614 -0.000002596 -0.000001422 41 1 -0.000002404 -0.000002379 -0.000001205 42 1 -0.000000254 0.000001002 0.000000357 43 1 0.000002453 0.000004231 0.000001932 44 1 0.000004225 0.000002430 0.000001435 45 1 0.000003244 0.000000087 0.000000399 46 1 -0.000005238 0.000001803 0.000000103 47 1 -0.000005182 0.000005193 0.000001434 48 1 -0.000004411 0.000003576 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007640 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000024 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= -7.28D-12 DEPred=-1.92D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00241 0.00308 0.00350 0.00691 Eigenvalues --- 0.00850 0.01122 0.01326 0.01681 0.01772 Eigenvalues --- 0.01832 0.01883 0.01938 0.02112 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02233 0.02245 Eigenvalues --- 0.02248 0.02256 0.02265 0.02274 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02560 Eigenvalues --- 0.02604 0.02647 0.03359 0.03816 0.04682 Eigenvalues --- 0.04834 0.04972 0.05398 0.05458 0.05616 Eigenvalues --- 0.05696 0.05968 0.05968 0.06601 0.06876 Eigenvalues --- 0.07531 0.08313 0.08519 0.09615 0.12729 Eigenvalues --- 0.15511 0.15699 0.15754 0.15898 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16066 0.16083 0.16145 0.16394 0.16994 Eigenvalues --- 0.19109 0.19406 0.20612 0.22050 0.22234 Eigenvalues --- 0.22763 0.22963 0.23073 0.23589 0.24005 Eigenvalues --- 0.24152 0.24600 0.24961 0.24998 0.25102 Eigenvalues --- 0.25136 0.25633 0.25815 0.26169 0.26276 Eigenvalues --- 0.29454 0.30040 0.30487 0.31206 0.32753 Eigenvalues --- 0.33730 0.34356 0.34727 0.34953 0.35017 Eigenvalues --- 0.35088 0.35198 0.35355 0.35843 0.35949 Eigenvalues --- 0.35975 0.35992 0.36028 0.36083 0.36195 Eigenvalues --- 0.36404 0.36483 0.36621 0.37091 0.38506 Eigenvalues --- 0.39085 0.40085 0.41242 0.42282 0.42919 Eigenvalues --- 0.43277 0.43993 0.46112 0.46316 0.46879 Eigenvalues --- 0.47241 0.47593 0.47721 0.48000 0.48406 Eigenvalues --- 0.48867 0.49414 0.50255 0.52533 0.52809 Eigenvalues --- 0.53496 0.54209 0.54534 0.55946 0.60169 Eigenvalues --- 0.63989 0.67379 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.25019677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11396913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84945 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 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-0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000024 0.000004 NO Predicted change in Energy=-7.577424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103429 6.707365 2 9 0 -1.697010 11.031335 3.033307 3 9 0 2.321688 9.168299 -0.073671 4 8 0 1.177106 8.315096 4.493238 5 7 0 1.079493 11.286958 4.980481 6 7 0 2.365761 11.070362 5.323392 7 7 0 2.157530 13.025850 4.211451 8 7 0 -0.480709 7.326356 6.511797 9 7 0 3.577541 4.015294 12.028150 10 6 0 2.968075 12.140458 4.842009 11 6 0 0.976248 12.449064 4.316274 12 6 0 0.046924 10.313928 5.241097 13 6 0 0.063432 9.133617 4.239871 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263073 7.089965 3.487268 16 6 0 -1.428187 7.895646 5.824563 17 6 0 -2.170578 7.374886 8.072489 18 6 0 -0.877304 7.027782 7.795510 19 6 0 2.820983 4.525287 11.312735 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209768 6.269753 10.078396 22 6 0 0.686062 5.658916 10.933818 23 6 0 1.889906 5.153170 10.432327 24 6 0 2.181779 5.265522 9.070254 25 6 0 1.276004 5.876105 8.223177 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221574 9.170874 1.995449 28 6 0 1.318254 9.627100 0.694058 29 6 0 0.425106 10.532908 0.153625 30 6 0 -0.603150 11.000354 0.960302 31 6 0 -0.697126 10.542546 2.259199 32 1 0 4.028931 12.289706 4.956948 33 1 0 0.036019 12.825300 3.949039 34 1 0 0.990443 7.853049 5.328563 35 1 0 -2.085188 8.975599 4.125577 36 1 0 -2.727371 7.232349 8.982258 37 1 0 -1.128310 6.670760 10.482291 38 1 0 0.463877 5.576413 11.987642 39 1 0 3.111345 4.873613 8.683843 40 1 0 1.495444 5.957835 7.169231 41 1 0 1.937469 8.463537 2.382139 42 1 0 0.535747 10.864227 -0.867932 43 1 0 -1.327378 11.713799 0.596280 44 1 0 -0.907539 10.831628 5.209924 45 1 0 0.199395 9.921311 6.243552 46 1 0 -0.412929 6.452167 3.721837 47 1 0 -2.178825 6.518871 3.627766 48 1 0 -1.198174 7.387800 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215436 4.784839 0.000000 5 N 5.382817 3.400853 5.619272 3.013121 0.000000 6 N 6.202788 4.663917 5.722593 3.113446 1.348698 7 N 7.487696 4.497066 5.768008 4.819942 2.185708 8 N 2.551088 5.225529 7.390168 2.792944 4.523884 9 N 9.328286 12.567933 13.213050 9.001404 10.430100 10 C 7.364982 5.124898 5.780610 4.238232 2.077108 11 C 6.296664 3.286681 5.643159 4.142627 1.342506 12 C 3.966918 2.903501 5.893536 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822602 15 C 3.752926 3.991087 5.463540 2.909879 5.033095 16 C 1.731084 4.206652 7.104250 2.955658 4.301387 17 C 1.711817 6.243977 9.474002 4.990192 5.952124 18 C 2.538353 6.275264 8.760101 4.096679 5.467543 19 C 8.171468 11.458179 12.306791 7.973112 9.426050 20 C 3.975386 7.547054 9.487649 4.770102 6.243075 21 C 4.688072 8.632372 10.856994 6.107441 7.267962 22 C 6.059509 9.846827 11.668584 6.984088 8.201943 23 C 6.748947 10.107635 11.255385 6.765991 8.246378 24 C 6.284005 9.205125 9.942967 5.590916 7.361994 25 C 4.971930 7.896199 8.987195 4.457679 6.311182 26 C 5.204320 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741322 3.611699 2.347519 4.931170 4.929032 30 C 6.834381 2.344107 3.602805 4.781377 4.367525 31 C 5.531723 1.355701 4.055130 3.669497 3.334051 32 H 8.284694 6.170113 6.161573 4.913803 3.115324 33 H 6.208092 2.657117 5.897469 4.684035 2.125843 34 H 4.137658 4.753115 5.717187 0.972676 3.452654 35 H 2.845103 2.360039 6.090269 3.348731 4.011041 36 H 2.442264 7.133299 10.547547 6.047196 6.851735 37 H 4.410330 8.650168 11.382817 6.624766 7.513560 38 H 6.752841 10.705406 12.721178 8.010940 9.060331 39 H 7.106807 9.641907 9.785802 5.757278 7.679472 40 H 4.915325 7.282721 7.965512 3.580356 5.776087 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888828 43 H 7.270606 2.557632 4.499343 5.745425 5.019605 44 H 3.696756 2.323964 6.411782 3.345492 2.051406 45 H 3.625288 3.890268 6.706598 2.568938 2.057890 46 H 4.223615 4.805384 5.409379 2.567835 5.214088 47 H 3.538181 4.576883 6.401150 3.903555 5.931368 48 H 4.648467 3.724711 4.678645 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688508 0.000000 9 N 9.807965 12.012799 7.606752 0.000000 10 C 1.318946 1.355915 6.152876 10.864178 0.000000 11 C 2.201330 1.318749 5.760658 11.720420 2.083028 12 C 2.440485 3.587388 3.289174 9.909699 3.468228 13 C 3.197768 4.419902 2.953630 9.960095 4.223815 14 C 4.643359 5.818186 2.463186 10.008023 5.714942 15 C 5.690637 6.889100 3.133010 10.287459 6.726471 16 C 4.972327 6.463629 1.301575 8.865604 6.189585 17 C 6.464708 8.097749 2.300820 7.744352 7.717022 18 C 5.742063 7.617909 1.376355 6.843681 7.046245 19 C 8.883550 11.096305 6.464995 1.159436 9.994136 20 C 6.221863 8.289711 2.455755 5.377742 7.517180 21 C 7.231131 9.255809 3.729671 4.819526 8.484316 22 C 7.973833 10.081030 4.867852 3.501387 9.183034 23 C 7.832038 10.037431 5.070809 2.586412 9.013118 24 C 6.911511 9.155941 4.228661 3.501481 8.109319 25 C 6.047861 8.245599 2.849226 4.820530 7.316934 26 C 3.619727 4.165591 4.409663 11.309559 4.257394 27 C 3.999053 4.543954 5.166955 11.523267 4.468960 28 C 4.960948 4.962654 6.509668 12.847505 5.122927 29 C 5.548107 5.067742 7.178359 13.907605 5.570625 30 C 5.277868 4.721648 6.658255 13.739233 5.396400 31 C 4.364532 4.257599 5.336226 12.502408 4.760034 32 H 2.094568 2.144718 6.883985 10.893647 1.077452 33 H 3.224338 2.147066 6.088771 12.467182 3.140598 34 H 3.498947 5.419217 1.960035 8.142844 4.746540 35 H 5.062977 5.866223 3.314876 10.914293 6.005420 36 H 7.352389 8.954748 3.340584 7.705765 8.583082 37 H 7.627533 9.513535 4.076029 5.620161 8.860629 38 H 8.843803 10.900996 5.825754 3.483337 10.020866 39 H 7.088598 9.347247 4.861747 3.484027 8.221146 40 H 5.504770 7.690491 2.492037 5.631846 6.768266 41 H 3.953471 4.920316 4.918825 10.748127 4.542341 42 H 6.459407 5.753514 8.246825 14.915406 6.336277 43 H 6.033148 5.189944 7.413491 14.629178 6.054681 44 H 3.283956 3.899514 3.763508 10.633276 4.107162 45 H 2.619189 4.195461 2.695976 8.930536 3.815039 46 H 5.622617 7.075330 2.924497 9.531896 6.711381 47 H 6.651653 7.841266 3.442858 10.486663 7.717980 48 H 5.879080 6.795458 4.132715 11.228079 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477767 17 C 7.054003 4.644574 4.772096 3.903873 4.682841 18 C 6.703062 4.263565 4.238171 3.656465 4.325926 19 C 10.730319 8.835642 8.880665 8.881279 9.192118 20 C 7.544536 5.242684 5.249536 4.912654 5.438131 21 C 8.531856 6.310366 6.508820 6.131027 6.724967 22 C 9.485895 7.381376 7.567704 7.321289 7.829313 23 C 9.564045 7.548436 7.584622 7.508222 7.869327 24 C 8.698098 6.686288 6.540807 6.558143 6.809209 25 C 7.652290 5.486139 5.286629 5.199986 5.509011 26 C 3.290229 2.527701 1.516850 2.516212 3.004203 27 C 4.024046 3.636015 2.525889 3.554997 3.567798 28 C 4.604444 4.771119 3.793533 4.696151 4.571906 29 C 4.615524 5.106206 4.334308 5.072640 5.081041 30 C 3.981936 4.383946 3.832051 4.406895 4.702361 31 C 3.265968 3.081816 2.546878 3.134167 3.707932 32 H 3.123256 4.454303 5.118621 6.635641 7.563238 33 H 1.077240 2.824274 3.703223 4.709220 5.898724 34 H 4.706197 2.637007 1.919493 2.478743 3.008488 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918479 5.584723 5.821824 4.936868 5.688528 37 H 8.708486 6.490298 6.815697 6.306892 7.008869 38 H 10.312407 8.254318 8.534753 8.253612 8.805086 39 H 9.001208 7.130231 6.869228 7.025202 7.145078 40 H 7.109499 4.979102 4.551637 4.566328 4.737930 41 H 4.533128 3.895092 2.722534 3.780233 3.653968 42 H 5.438910 6.153211 5.413662 6.115909 6.037266 43 H 4.436853 5.042089 4.676264 5.095518 5.453603 44 H 2.638819 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846668 4.213364 46 H 6.184331 4.175263 2.772265 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818616 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827997 7.187676 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911739 8.507678 12.897964 9.517528 30 C 5.829317 8.135359 7.910535 12.681643 9.046932 31 C 4.500261 6.782291 6.560241 11.425892 7.714579 32 H 7.059791 8.502703 7.734108 10.106501 8.040401 33 H 5.473846 7.181848 7.017174 11.439855 8.010383 34 H 2.469332 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756442 4.032819 2.677115 4.580162 2.144446 41 H 4.847723 7.102203 6.268088 9.800304 6.919754 42 H 7.580172 9.971501 9.579679 13.920241 10.585969 43 H 6.474828 8.685094 8.601758 13.554557 9.808968 44 H 3.044478 4.662469 4.599502 9.534995 5.743882 45 H 2.632090 3.930148 3.455483 7.854070 4.314700 46 H 2.745148 4.782145 4.140264 8.473063 5.014230 47 H 2.699052 4.526411 4.395798 9.382495 5.560956 48 H 3.427902 5.713559 5.374888 10.150478 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.999000 7.884253 6.673722 27 C 8.706279 9.618476 9.368540 8.137975 7.045784 28 C 10.083275 10.999947 10.732042 9.483126 8.411859 29 C 10.820289 11.833701 11.693543 10.504167 9.355614 30 C 10.279737 11.387013 11.407198 10.315787 9.085071 31 C 8.923795 10.050476 10.126111 9.084357 7.825468 32 H 8.968591 9.532320 9.245829 8.346880 7.705915 33 H 8.978009 10.028299 10.214280 9.379839 8.252099 34 H 5.148616 6.027085 5.843525 4.702640 3.516908 35 H 6.802563 8.064265 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704385 7.417403 6.422621 42 H 11.894835 12.899580 12.733647 11.524863 10.396038 43 H 10.990779 12.148261 12.253187 11.211721 9.951172 44 H 6.708175 7.877784 8.206344 7.444969 6.197158 45 H 5.311056 6.356371 6.568016 5.796245 4.630518 46 H 6.362421 7.338236 7.212567 6.061864 4.842149 47 H 6.749065 7.894650 8.044984 7.085650 5.785050 48 H 7.780548 8.868216 8.852701 7.736789 6.467249 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137124 5.136034 5.710470 6.256661 6.252342 33 H 3.395652 4.310091 4.739991 4.451025 3.559707 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234966 8.256364 9.528702 9.938640 9.113833 37 H 8.326459 9.154180 10.513568 11.136006 10.473274 38 H 10.034371 10.646040 12.028427 12.830132 12.335312 39 H 8.099986 8.171432 9.468234 10.583388 10.535061 40 H 5.844675 6.096445 7.444646 8.443674 8.269335 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433327 5.668800 6.124722 5.451711 46 H 3.360038 3.611563 4.716422 5.485152 5.324309 47 H 3.995879 4.610889 5.522435 5.912918 5.448101 48 H 2.664135 3.038785 3.795158 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715420 0.000000 33 H 2.933262 4.152841 0.000000 34 H 4.416138 5.390216 5.247599 0.000000 35 H 2.804533 7.004066 4.398964 3.488094 0.000000 36 H 7.763943 9.350272 8.015655 5.249466 5.199872 37 H 9.099224 9.418020 9.050824 5.696300 6.829035 38 H 10.984216 10.354156 10.832754 7.057172 8.936680 39 H 9.376422 8.350457 9.752196 4.963181 8.037912 40 H 7.066494 7.169751 7.724095 2.689780 5.584949 41 H 3.358345 5.063933 5.009557 3.154515 4.414018 42 H 3.376745 6.939996 5.224820 6.904382 5.947382 43 H 2.129402 6.930883 3.786195 6.532395 4.530778 44 H 2.972308 5.153516 2.540642 3.533885 2.451022 45 H 4.130951 4.682946 3.704678 2.395970 3.255689 46 H 4.353307 7.438580 6.392966 2.552154 3.054041 47 H 4.500930 8.579365 6.691771 3.836274 2.508405 48 H 3.199531 7.594390 5.775804 3.651987 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175458 8.844518 10.137684 7.346904 5.421270 42 H 10.993849 12.214001 13.900788 11.565360 9.465183 43 H 9.610827 11.099778 13.062895 11.484732 9.181673 44 H 5.522418 6.720076 8.685363 7.982323 5.776424 45 H 4.826695 5.504161 7.207125 6.317731 4.271506 46 H 5.799772 6.801712 8.358185 6.287594 3.971243 47 H 5.429598 6.936221 8.818142 7.500446 5.133906 48 H 6.718158 8.072203 9.856828 7.990615 5.625321 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715951 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371168 6.436788 6.187899 4.651744 4.332315 47 H 4.719872 6.816328 6.074714 4.766473 4.906615 48 H 3.315582 5.103888 4.705184 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839557601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441026837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3444. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3444. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000123 0.000005884 0.000002309 2 9 0.000002979 0.000004412 0.000002048 3 9 -0.000002867 -0.000002586 -0.000001356 4 8 -0.000001102 -0.000001352 -0.000000699 5 7 0.000004993 -0.000001324 0.000000044 6 7 0.000004780 -0.000003878 -0.000000970 7 7 0.000007667 -0.000003157 -0.000000330 8 7 -0.000001521 0.000001327 0.000000379 9 7 -0.000003688 -0.000007623 -0.000003386 10 6 0.000006380 -0.000004900 -0.000001207 11 6 0.000006597 -0.000000968 0.000000411 12 6 0.000003221 0.000000564 0.000000604 13 6 0.000000255 0.000000754 0.000000328 14 6 -0.000001153 0.000003305 0.000001152 15 6 -0.000004208 0.000003470 0.000000876 16 6 -0.000000934 0.000003259 0.000001185 17 6 -0.000000225 0.000004166 0.000001596 18 6 -0.000001097 0.000001807 0.000000583 19 6 -0.000003284 -0.000005992 -0.000002770 20 6 -0.000001656 -0.000000207 -0.000000294 21 6 -0.000000839 0.000000016 -0.000000094 22 6 -0.000001351 -0.000001894 -0.000000892 23 6 -0.000002738 -0.000004047 -0.000001900 24 6 -0.000003503 -0.000004319 -0.000002051 25 6 -0.000003007 -0.000002385 -0.000001271 26 6 0.000000121 0.000000873 0.000000368 27 6 -0.000001324 -0.000000937 -0.000000543 28 6 -0.000001508 -0.000000796 -0.000000460 29 6 -0.000000096 0.000000978 0.000000366 30 6 0.000001390 0.000002768 0.000001230 31 6 0.000001435 0.000002681 0.000001216 32 1 0.000006793 -0.000006935 -0.000001938 33 1 0.000007058 0.000000910 0.000001169 34 1 -0.000001387 -0.000001257 -0.000000597 35 1 -0.000000142 0.000004907 0.000001895 36 1 0.000000159 0.000005086 0.000001998 37 1 0.000000204 0.000001677 0.000000688 38 1 -0.000000752 -0.000001677 -0.000000751 39 1 -0.000004558 -0.000005989 -0.000002866 40 1 -0.000003606 -0.000002583 -0.000001427 41 1 -0.000002414 -0.000002386 -0.000001217 42 1 -0.000000262 0.000001005 0.000000373 43 1 0.000002457 0.000004235 0.000001937 44 1 0.000004204 0.000002412 0.000001420 45 1 0.000003251 0.000000113 0.000000408 46 1 -0.000005240 0.000001808 0.000000107 47 1 -0.000005185 0.000005187 0.000001433 48 1 -0.000004420 0.000003590 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007667 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000023 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= -5.91D-12 DEPred=-7.58D-12 R= 7.80D-01 Trust test= 7.80D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00243 0.00319 0.00350 0.00693 Eigenvalues --- 0.00849 0.01125 0.01326 0.01683 0.01777 Eigenvalues --- 0.01836 0.01888 0.01939 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02248 0.02256 0.02266 0.02273 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02322 0.02560 Eigenvalues --- 0.02605 0.02659 0.03358 0.03837 0.04685 Eigenvalues --- 0.04839 0.04979 0.05403 0.05458 0.05616 Eigenvalues --- 0.05696 0.05968 0.05989 0.06611 0.06931 Eigenvalues --- 0.07537 0.08329 0.08529 0.09614 0.12740 Eigenvalues --- 0.15557 0.15720 0.15736 0.15898 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16068 0.16079 0.16146 0.16409 0.16993 Eigenvalues --- 0.19124 0.19414 0.20585 0.22051 0.22239 Eigenvalues --- 0.22785 0.22969 0.23074 0.23592 0.24006 Eigenvalues --- 0.24140 0.24602 0.24961 0.25000 0.25106 Eigenvalues --- 0.25136 0.25645 0.25820 0.26186 0.26327 Eigenvalues --- 0.29491 0.30040 0.30509 0.31246 0.32747 Eigenvalues --- 0.33754 0.34332 0.34739 0.34955 0.35016 Eigenvalues --- 0.35088 0.35208 0.35359 0.35845 0.35949 Eigenvalues --- 0.35975 0.35992 0.36029 0.36087 0.36199 Eigenvalues --- 0.36404 0.36483 0.36622 0.37101 0.38504 Eigenvalues --- 0.39098 0.40089 0.41240 0.42286 0.42921 Eigenvalues --- 0.43285 0.44013 0.46116 0.46329 0.46898 Eigenvalues --- 0.47248 0.47594 0.47731 0.48005 0.48428 Eigenvalues --- 0.48868 0.49433 0.50263 0.52534 0.52806 Eigenvalues --- 0.53524 0.54216 0.54543 0.55941 0.60172 Eigenvalues --- 0.63976 0.67355 1.28651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.33034093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82064578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 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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 0.000029 0.000004 NO Predicted change in Energy=-1.017300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103403 6.707354 2 9 0 -1.696994 11.031347 3.033327 3 9 0 2.321675 9.168299 -0.073682 4 8 0 1.177103 8.315072 4.493226 5 7 0 1.079508 11.286943 4.980476 6 7 0 2.365787 11.070333 5.323338 7 7 0 2.157527 13.025850 4.211452 8 7 0 -0.480711 7.326356 6.511798 9 7 0 3.577545 4.015336 12.028174 10 6 0 2.968089 12.140439 4.841961 11 6 0 0.976246 12.449066 4.316301 12 6 0 0.046944 10.313912 5.241102 13 6 0 0.063436 9.133606 4.239869 14 6 0 -1.258355 8.319586 4.396129 15 6 0 -1.263089 7.089969 3.487261 16 6 0 -1.428190 7.895639 5.824560 17 6 0 -2.170590 7.374860 8.072479 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820986 4.525320 11.312754 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209789 6.269729 10.078393 22 6 0 0.686043 5.658902 10.933820 23 6 0 1.889906 5.153190 10.432340 24 6 0 2.181794 5.265564 9.070272 25 6 0 1.276017 5.876136 8.223189 26 6 0 0.193142 9.629451 2.812232 27 6 0 1.221569 9.170868 1.995442 28 6 0 1.318248 9.627103 0.694055 29 6 0 0.425106 10.532924 0.153632 30 6 0 -0.603142 11.000374 0.960317 31 6 0 -0.697117 10.542556 2.259211 32 1 0 4.028950 12.289679 4.956868 33 1 0 0.036006 12.825316 3.949106 34 1 0 0.990442 7.853028 5.328553 35 1 0 -2.085186 8.975606 4.125581 36 1 0 -2.727387 7.232316 8.982244 37 1 0 -1.128345 6.670709 10.482279 38 1 0 0.463845 5.576382 11.987639 39 1 0 3.111375 4.873681 8.683868 40 1 0 1.495471 5.957883 7.169247 41 1 0 1.937458 8.463521 2.382124 42 1 0 0.535746 10.864251 -0.867922 43 1 0 -1.327365 11.713829 0.596304 44 1 0 -0.907520 10.831613 5.209944 45 1 0 0.199428 9.921289 6.243553 46 1 0 -0.412949 6.452162 3.721824 47 1 0 -2.178846 6.518882 3.627758 48 1 0 -1.198190 7.387808 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850263 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382841 3.400836 5.619265 3.013130 0.000000 6 N 6.202827 4.663889 5.722544 3.113442 1.348698 7 N 7.487714 4.497038 5.768017 4.819965 2.185708 8 N 2.551088 5.225521 7.390173 2.792944 4.523879 9 N 9.328286 12.567914 13.213067 9.001405 10.430077 10 C 7.365015 5.124865 5.780572 4.238240 2.077108 11 C 6.296674 3.286664 5.643187 4.142651 1.342506 12 C 3.966939 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752912 3.991089 5.463543 2.909876 5.033095 16 C 1.731084 4.206650 7.104253 2.955660 4.301392 17 C 1.711817 6.243977 9.474006 4.990200 5.952143 18 C 2.538353 6.275258 8.760108 4.096684 5.467548 19 C 8.171469 11.458161 12.306807 7.973113 9.426030 20 C 3.975386 7.547043 9.487659 4.770105 6.243072 21 C 4.688070 8.632366 10.857009 6.107453 7.267977 22 C 6.059508 9.846818 11.668601 6.984098 8.201949 23 C 6.748947 10.107620 11.255399 6.765993 8.246362 24 C 6.284006 9.205105 9.942977 5.590908 7.361961 25 C 4.971932 7.896181 8.987203 4.457670 6.311152 26 C 5.204325 2.363644 3.615496 2.349790 2.869530 27 C 6.352255 3.613391 2.343398 2.640699 3.661746 28 C 7.503185 4.066421 1.344167 4.021822 4.602768 29 C 7.741324 3.611699 2.347519 4.931171 4.929017 30 C 6.834385 2.344108 3.602805 4.781377 4.367506 31 C 5.531728 1.355701 4.055130 3.669497 3.334035 32 H 8.284733 6.170076 6.161512 4.913806 3.115323 33 H 6.208088 2.657115 5.897531 4.684065 2.125844 34 H 4.137667 4.753114 5.717190 0.972676 3.452660 35 H 2.845103 2.360039 6.090268 3.348731 4.011036 36 H 2.442263 7.133300 10.547551 6.047204 6.851759 37 H 4.410328 8.650169 11.382834 6.624785 7.513593 38 H 6.752839 10.705400 12.721197 8.010954 9.060347 39 H 7.106809 9.641882 9.785809 5.757262 7.679422 40 H 4.915328 7.282699 7.965513 3.580333 5.776038 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765270 4.498088 2.587781 5.970893 5.888812 43 H 7.270610 2.557633 4.499343 5.745425 5.019585 44 H 3.696767 2.323968 6.411787 3.345492 2.051405 45 H 3.625325 3.890270 6.706593 2.568935 2.057892 46 H 4.223602 4.805386 5.409384 2.567832 5.214091 47 H 3.538159 4.576885 6.401153 3.903553 5.931368 48 H 4.648455 3.724715 4.678647 3.272332 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688507 0.000000 9 N 9.807964 12.012783 7.606753 0.000000 10 C 1.318946 1.355915 6.152883 10.864179 0.000000 11 C 2.201330 1.318749 5.760650 11.720390 2.083028 12 C 2.440486 3.587388 3.289160 9.909669 3.468228 13 C 3.197755 4.419909 2.953626 9.960087 4.223810 14 C 4.643354 5.818186 2.463187 10.008027 5.714938 15 C 5.690626 6.889104 3.133021 10.287483 6.726465 16 C 4.972340 6.463633 1.301575 8.865605 6.189595 17 C 6.464751 8.097766 2.300819 7.744352 7.717059 18 C 5.742090 7.617915 1.376355 6.843682 7.046268 19 C 8.883553 11.096291 6.464996 1.159436 9.994140 20 C 6.221884 8.289712 2.455755 5.377742 7.517199 21 C 7.231178 9.255828 3.729673 4.819526 8.484360 22 C 7.973871 10.081042 4.867853 3.501386 9.183071 23 C 7.832046 10.037422 5.070811 2.586412 9.013127 24 C 6.911491 9.155914 4.228662 3.501482 8.109302 25 C 6.047844 8.245575 2.849227 4.820530 7.316919 26 C 3.619693 4.165591 4.409662 11.309556 4.257369 27 C 3.999012 4.543964 5.166958 11.523274 4.468932 28 C 4.960899 4.962656 6.509672 12.847514 5.122886 29 C 5.548055 5.067728 7.178360 13.907608 5.570574 30 C 5.277821 4.721624 6.658253 13.739227 5.396351 31 C 4.364493 4.257580 5.336222 12.502398 4.759996 32 H 2.094568 2.144718 6.883997 10.893662 1.077452 33 H 3.224338 2.147066 6.088756 12.467140 3.140598 34 H 3.498950 5.419234 1.960036 8.142844 4.746552 35 H 5.062969 5.866213 3.314875 10.914292 6.005410 36 H 7.352440 8.954768 3.340584 7.705765 8.583126 37 H 7.627603 9.513572 4.076031 5.620160 8.860694 38 H 8.843856 10.901019 5.825756 3.483337 10.020917 39 H 7.088551 9.347202 4.861747 3.484028 8.221104 40 H 5.504723 7.690450 2.492037 5.631846 6.768224 41 H 3.953439 4.920337 4.918830 10.748140 4.542326 42 H 6.459352 5.753497 8.246827 14.915410 6.336223 43 H 6.033101 5.189910 7.413488 14.629168 6.054628 44 H 3.283958 3.899510 3.763484 10.633235 4.107162 45 H 2.619200 4.195461 2.695964 8.930498 3.815045 46 H 5.622609 7.075342 2.924511 9.531926 6.711380 47 H 6.651645 7.841267 3.442871 10.486694 7.717974 48 H 5.879059 6.795460 4.132724 11.228103 6.760457 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439672 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867014 3.896916 2.550007 1.529059 0.000000 16 C 5.365618 2.892142 2.503748 1.499663 2.477767 17 C 7.054007 4.644585 4.772102 3.903873 4.682835 18 C 6.703058 4.263560 4.238172 3.656466 4.325931 19 C 10.730292 8.835613 8.880658 8.881282 9.192140 20 C 7.544525 5.242670 5.249534 4.912655 5.438143 21 C 8.531857 6.310365 6.508825 6.131029 6.724973 22 C 9.485889 7.381368 7.567707 7.321292 7.829324 23 C 9.564022 7.548411 7.584616 7.508225 7.869346 24 C 8.698062 6.686250 6.540793 6.558146 6.809235 25 C 7.652258 5.486103 5.286616 5.199988 5.509036 26 C 3.290244 2.527700 1.516850 2.516212 3.004204 27 C 4.024072 3.636014 2.525889 3.554997 3.567799 28 C 4.604466 4.771117 3.793533 4.696151 4.571909 29 C 4.615536 5.106204 4.334308 5.072641 5.081045 30 C 3.981935 4.383944 3.832050 4.406896 4.702365 31 C 3.265967 3.081814 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118612 6.635635 7.563227 33 H 1.077240 2.824274 3.703244 4.709225 5.898741 34 H 4.706211 2.637003 1.919493 2.478745 3.008491 35 H 4.633968 2.753438 2.157452 1.089591 2.153816 36 H 7.918484 5.584737 5.821831 4.936867 5.688521 37 H 8.708502 6.490314 6.815709 6.306895 7.008867 38 H 10.312408 8.254317 8.534759 8.253615 8.805094 39 H 9.001160 7.130181 6.869208 7.025205 7.145110 40 H 7.109455 4.979052 4.551614 4.566331 4.737963 41 H 4.533160 3.895092 2.722534 3.780232 3.653967 42 H 5.438920 6.153209 5.413662 6.115910 6.037270 43 H 4.436843 5.042087 4.676264 5.095519 5.453608 44 H 2.638812 1.086272 2.183353 2.663768 4.134485 45 H 3.272217 1.087342 2.157241 2.846675 4.213369 46 H 6.184345 4.175263 2.772265 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818626 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257514 6.734458 27 C 4.827999 7.187681 6.529848 10.533355 7.362484 28 C 6.071489 8.466742 7.874492 11.876160 8.738692 29 C 6.522990 8.911741 8.507681 12.897967 9.517531 30 C 5.829317 8.135360 7.910535 12.681637 9.046929 31 C 4.500261 6.782293 6.560240 11.425883 7.714575 32 H 7.059805 8.502750 7.734141 10.106520 8.040433 33 H 5.473839 7.181834 7.017155 11.439815 8.010358 34 H 2.469336 4.213063 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847726 7.102210 6.268095 9.800316 6.919764 42 H 7.580173 9.971503 9.579682 13.920246 10.585972 43 H 6.474828 8.685094 8.601755 13.554548 9.808964 44 H 3.044468 4.662465 4.599484 9.534955 5.743855 45 H 2.632100 3.930172 3.455484 7.854034 4.314685 46 H 2.745149 4.782141 4.140272 8.473091 5.014246 47 H 2.699052 4.526401 4.395803 9.382524 5.560970 48 H 3.427902 5.713554 5.374892 10.150500 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053640 8.998998 7.884244 6.673714 27 C 8.706290 9.618487 9.368546 8.137976 7.045784 28 C 10.083286 10.999959 10.732049 9.483129 8.411861 29 C 10.820296 11.833707 11.693546 10.504166 9.355612 30 C 10.279739 11.387014 11.407193 10.315778 9.085063 31 C 8.923796 10.050475 10.126104 9.084345 7.825457 32 H 8.968652 9.532375 9.245852 8.346871 7.705909 33 H 8.977990 10.028273 10.214244 9.379797 8.252062 34 H 5.148628 6.027094 5.843526 4.702632 3.516899 35 H 6.802562 8.064264 8.377793 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086442 8.704397 7.417409 6.422625 42 H 11.894842 12.899588 12.733652 11.524863 10.396038 43 H 10.990778 12.148258 12.253179 11.211710 9.951162 44 H 6.708159 7.877761 8.206308 7.444923 6.197114 45 H 5.311059 6.356362 6.567984 5.796196 4.630472 46 H 6.362431 7.338251 7.212593 6.061898 4.842180 47 H 6.749070 7.894662 8.045010 7.085686 5.785083 48 H 7.780554 8.868227 8.852721 7.736814 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137090 5.135992 5.710411 6.256593 6.252280 33 H 3.395692 4.310145 4.740049 4.451076 3.559745 34 H 3.181704 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234970 8.256369 9.528706 9.938642 9.113835 37 H 8.326471 9.154196 10.513583 11.136017 10.473281 38 H 10.034378 10.646055 12.028441 12.830141 12.335314 39 H 8.099972 8.171428 9.468234 10.583383 10.535049 40 H 5.844660 6.096438 7.444642 8.443668 8.269323 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176692 5.237499 4.263855 45 H 3.443715 4.433323 5.668795 6.124718 5.451709 46 H 3.360041 3.611566 4.716427 5.485157 5.324314 47 H 3.995880 4.610890 5.522438 5.912922 5.448106 48 H 2.664137 3.038785 3.795161 4.214834 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715373 0.000000 33 H 2.933292 4.152841 0.000000 34 H 4.416138 5.390227 5.247615 0.000000 35 H 2.804533 7.004053 4.398961 3.488095 0.000000 36 H 7.763945 9.350329 8.015639 5.249475 5.199870 37 H 9.099231 9.418104 9.050815 5.696318 6.829034 38 H 10.984217 10.354229 10.832733 7.057184 8.936679 39 H 9.376405 8.350419 9.752147 4.963165 8.037911 40 H 7.066478 7.169712 7.724052 2.689755 5.584949 41 H 3.358345 5.063904 5.009611 3.154518 4.414016 42 H 3.376745 6.939920 5.224871 6.904384 5.947381 43 H 2.129402 6.930817 3.786220 6.532395 4.530778 44 H 2.972314 5.153517 2.540631 3.533878 2.451020 45 H 4.130950 4.682955 3.704669 2.395962 3.255700 46 H 4.353310 7.438575 6.392989 2.552158 3.054041 47 H 4.500933 8.579356 6.691781 3.836278 2.508405 48 H 3.199536 7.594367 5.775829 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844538 10.137703 7.346905 5.421266 42 H 10.993851 12.214011 13.900798 11.565357 9.465178 43 H 9.610827 11.099782 13.062894 11.484717 9.181660 44 H 5.522417 6.720074 8.685346 7.982268 5.776371 45 H 4.826722 5.504185 7.207125 6.317667 4.271442 46 H 5.799766 6.801714 8.358197 6.287635 3.971285 47 H 5.429586 6.936214 8.818148 7.500491 5.133952 48 H 6.718151 8.072203 9.856836 7.990646 5.625351 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246963 4.715957 0.000000 45 H 4.478446 7.181600 6.118474 1.767023 0.000000 46 H 3.371169 6.436794 6.187905 4.651741 4.332317 47 H 4.719871 6.816332 6.074719 4.766469 4.906622 48 H 3.315580 5.103893 4.705191 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842790068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444259231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000015 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2342 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2547 485. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000223 0.000005887 0.000002314 2 9 0.000003040 0.000004363 0.000002012 3 9 -0.000002821 -0.000002600 -0.000001405 4 8 -0.000001126 -0.000001452 -0.000000624 5 7 0.000004769 -0.000001312 0.000000056 6 7 0.000004406 -0.000003780 -0.000000981 7 7 0.000007776 -0.000003145 -0.000000511 8 7 -0.000001503 0.000001382 0.000000136 9 7 -0.000003651 -0.000007665 -0.000003384 10 6 0.000006614 -0.000004749 -0.000001091 11 6 0.000006559 -0.000001382 0.000000485 12 6 0.000003377 0.000000754 0.000000613 13 6 0.000000167 0.000000982 0.000000232 14 6 -0.000001164 0.000003279 0.000001172 15 6 -0.000004225 0.000003466 0.000000855 16 6 -0.000000975 0.000003307 0.000001121 17 6 -0.000000293 0.000004272 0.000001652 18 6 -0.000001188 0.000001742 0.000000709 19 6 -0.000003449 -0.000005893 -0.000002875 20 6 -0.000001634 -0.000000201 -0.000000270 21 6 -0.000000823 -0.000000001 0.000000025 22 6 -0.000001295 -0.000001876 -0.000000924 23 6 -0.000002671 -0.000004090 -0.000001829 24 6 -0.000003554 -0.000004336 -0.000002012 25 6 -0.000002890 -0.000002454 -0.000001293 26 6 0.000000086 0.000000891 0.000000227 27 6 -0.000001548 -0.000000866 -0.000000282 28 6 -0.000001405 -0.000000870 -0.000000494 29 6 -0.000000161 0.000001042 0.000000301 30 6 0.000001236 0.000002776 0.000001446 31 6 0.000001654 0.000002463 0.000001281 32 1 0.000006829 -0.000006911 -0.000001904 33 1 0.000007125 0.000000929 0.000001151 34 1 -0.000001344 -0.000001186 -0.000000695 35 1 -0.000000090 0.000004851 0.000001935 36 1 0.000000167 0.000005046 0.000002019 37 1 0.000000206 0.000001719 0.000000682 38 1 -0.000000753 -0.000001651 -0.000000776 39 1 -0.000004577 -0.000006015 -0.000002887 40 1 -0.000003629 -0.000002607 -0.000001450 41 1 -0.000002381 -0.000002372 -0.000001217 42 1 -0.000000238 0.000001007 0.000000320 43 1 0.000002445 0.000004242 0.000001906 44 1 0.000004308 0.000002395 0.000001469 45 1 0.000003231 0.000000069 0.000000351 46 1 -0.000005251 0.000001806 0.000000091 47 1 -0.000005172 0.000005193 0.000001430 48 1 -0.000004406 0.000003551 0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007776 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000071 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= -2.73D-12 DEPred=-1.02D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00258 0.00291 0.00345 0.00690 Eigenvalues --- 0.00847 0.01120 0.01321 0.01682 0.01770 Eigenvalues --- 0.01832 0.01882 0.01939 0.02112 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02234 0.02244 Eigenvalues --- 0.02249 0.02256 0.02266 0.02273 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02322 0.02560 Eigenvalues --- 0.02597 0.02646 0.03361 0.03817 0.04686 Eigenvalues --- 0.04838 0.04971 0.05393 0.05452 0.05615 Eigenvalues --- 0.05696 0.05943 0.05966 0.06594 0.06864 Eigenvalues --- 0.07531 0.08319 0.08505 0.09609 0.12726 Eigenvalues --- 0.15509 0.15694 0.15714 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16067 0.16076 0.16146 0.16391 0.17008 Eigenvalues --- 0.19116 0.19409 0.20557 0.22052 0.22220 Eigenvalues --- 0.22778 0.22942 0.23071 0.23591 0.24005 Eigenvalues --- 0.24134 0.24605 0.24962 0.24999 0.25106 Eigenvalues --- 0.25129 0.25649 0.25816 0.26185 0.26282 Eigenvalues --- 0.29462 0.30051 0.30457 0.31216 0.32741 Eigenvalues --- 0.33751 0.34340 0.34729 0.34954 0.35014 Eigenvalues --- 0.35085 0.35199 0.35359 0.35844 0.35949 Eigenvalues --- 0.35974 0.35992 0.36027 0.36088 0.36192 Eigenvalues --- 0.36405 0.36483 0.36608 0.37106 0.38490 Eigenvalues --- 0.39068 0.40101 0.41224 0.42288 0.42920 Eigenvalues --- 0.43270 0.43944 0.46114 0.46327 0.46892 Eigenvalues --- 0.47237 0.47593 0.47683 0.48005 0.48412 Eigenvalues --- 0.48870 0.49398 0.50264 0.52482 0.52755 Eigenvalues --- 0.53472 0.54196 0.54554 0.55921 0.60163 Eigenvalues --- 0.63933 0.67378 1.28635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.26962680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36588729D-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 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02856 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.772346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902674 8.103449 6.707371 2 9 0 -1.697023 11.031320 3.033292 3 9 0 2.321706 9.168309 -0.073660 4 8 0 1.177108 8.315110 4.493246 5 7 0 1.079477 11.286967 4.980486 6 7 0 2.365740 11.070382 5.323425 7 7 0 2.157521 13.025857 4.211456 8 7 0 -0.480708 7.326352 6.511795 9 7 0 3.577536 4.015262 12.028134 10 6 0 2.968057 12.140476 4.842042 11 6 0 0.976240 12.449066 4.316264 12 6 0 0.046909 10.313936 5.241094 13 6 0 0.063430 9.133622 4.239871 14 6 0 -1.258350 8.319582 4.396128 15 6 0 -1.263059 7.089958 3.487270 16 6 0 -1.428185 7.895646 5.824562 17 6 0 -2.170568 7.374907 8.072496 18 6 0 -0.877299 7.027789 7.795511 19 6 0 2.820980 4.525263 11.312722 20 6 0 0.069028 6.385152 8.712400 21 6 0 -0.209743 6.269791 10.078402 22 6 0 0.686085 5.658946 10.933820 23 6 0 1.889905 5.153154 10.432318 24 6 0 2.181757 5.265470 9.070237 25 6 0 1.275985 5.876061 8.223164 26 6 0 0.193140 9.629455 2.812231 27 6 0 1.221582 9.170882 1.995455 28 6 0 1.318264 9.627103 0.694063 29 6 0 0.425110 10.532901 0.153622 30 6 0 -0.603154 11.000341 0.960293 31 6 0 -0.697131 10.542537 2.259192 32 1 0 4.028911 12.289731 4.957000 33 1 0 0.036015 12.825292 3.949006 34 1 0 0.990445 7.853061 5.328570 35 1 0 -2.085189 8.975588 4.125570 36 1 0 -2.727357 7.232378 8.982268 37 1 0 -1.128265 6.670835 10.482304 38 1 0 0.463917 5.576472 11.987650 39 1 0 3.111304 4.873525 8.683817 40 1 0 1.495407 5.957764 7.169211 41 1 0 1.937482 8.463553 2.382151 42 1 0 0.535753 10.864218 -0.867935 43 1 0 -1.327387 11.713778 0.596266 44 1 0 -0.907556 10.831633 5.209910 45 1 0 0.199371 9.921322 6.243552 46 1 0 -0.412911 6.452166 3.721844 47 1 0 -2.178808 6.518859 3.627766 48 1 0 -1.198157 7.387790 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850245 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646695 4.215435 4.784839 0.000000 5 N 5.382792 3.400864 5.619273 3.013116 0.000000 6 N 6.202756 4.663933 5.722616 3.113449 1.348698 7 N 7.487674 4.497083 5.768002 4.819932 2.185708 8 N 2.551088 5.225533 7.390165 2.792944 4.523888 9 N 9.328285 12.567943 13.213039 9.001404 10.430116 10 C 7.364953 5.124917 5.780628 4.238229 2.077108 11 C 6.296646 3.286693 5.643144 4.142615 1.342506 12 C 3.966896 2.903502 5.893536 2.414939 1.442534 13 C 3.993442 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066477 5.789313 2.437398 3.822602 15 C 3.752939 3.991084 5.463543 2.909880 5.033096 16 C 1.731084 4.206651 7.104250 2.955656 4.301383 17 C 1.711817 6.243971 9.473999 4.990185 5.952103 18 C 2.538353 6.275264 8.760098 4.096674 5.467535 19 C 8.171467 11.458188 12.306780 7.973111 9.426064 20 C 3.975386 7.547057 9.487643 4.770098 6.243075 21 C 4.688073 8.632365 10.856979 6.107426 7.267936 22 C 6.059509 9.846824 11.668569 6.984075 8.201925 23 C 6.748946 10.107644 11.255376 6.765989 8.246388 24 C 6.284003 9.205143 9.942967 5.590927 7.362032 25 C 4.971928 7.896216 8.987197 4.457692 6.311219 26 C 5.204314 2.363643 3.615496 2.349789 2.869542 27 C 6.352248 3.613391 2.343398 2.640698 3.661752 28 C 7.503181 4.066421 1.344167 4.021821 4.602781 29 C 7.741318 3.611699 2.347519 4.931170 4.929039 30 C 6.834376 2.344107 3.602805 4.781377 4.367534 31 C 5.531715 1.355701 4.055129 3.669496 3.334060 32 H 8.284662 6.170135 6.161603 4.913802 3.115324 33 H 6.208081 2.657120 5.897435 4.684019 2.125843 34 H 4.137652 4.753116 5.717186 0.972676 3.452652 35 H 2.845102 2.360038 6.090271 3.348732 4.011043 36 H 2.442265 7.133292 10.547544 6.047187 6.851711 37 H 4.410332 8.650150 11.382796 6.624742 7.513508 38 H 6.752843 10.705398 12.721158 8.010921 9.060298 39 H 7.106805 9.641933 9.785808 5.757300 7.679533 40 H 4.915321 7.282747 7.965523 3.580389 5.776152 41 H 6.501101 4.497448 2.583663 2.248761 3.931817 42 H 8.765266 4.498087 2.587781 5.970892 5.888836 43 H 7.270600 2.557632 4.499343 5.745424 5.019617 44 H 3.696738 2.323961 6.411777 3.345492 2.051406 45 H 3.625255 3.890266 6.706601 2.568941 2.057889 46 H 4.223627 4.805383 5.409382 2.567836 5.214087 47 H 3.538203 4.576879 6.401153 3.903556 5.931369 48 H 4.648479 3.724708 4.678648 3.272335 5.180114 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688510 0.000000 9 N 9.807971 12.012814 7.606750 0.000000 10 C 1.318946 1.355915 6.152874 10.864184 0.000000 11 C 2.201329 1.318749 5.760664 11.720440 2.083029 12 C 2.440485 3.587388 3.289182 9.909719 3.468227 13 C 3.197774 4.419900 2.953633 9.960099 4.223819 14 C 4.643362 5.818187 2.463184 10.008020 5.714945 15 C 5.690643 6.889100 3.133002 10.287442 6.726476 16 C 4.972318 6.463626 1.301575 8.865603 6.189578 17 C 6.464674 8.097729 2.300820 7.744351 7.716991 18 C 5.742044 7.617900 1.376355 6.843680 7.046228 19 C 8.883553 11.096317 6.464994 1.159436 9.994139 20 C 6.221850 8.289708 2.455755 5.377741 7.517167 21 C 7.231085 9.255777 3.729669 4.819526 8.484270 22 C 7.973796 10.081006 4.867850 3.501386 9.182995 23 C 7.832036 10.037439 5.070808 2.586411 9.013117 24 C 6.911545 9.155978 4.228662 3.501481 8.109354 25 C 6.047894 8.245634 2.849227 4.820529 7.316966 26 C 3.619745 4.165593 4.409663 11.309561 4.257408 27 C 3.999073 4.543949 5.166954 11.523262 4.468974 28 C 4.960972 4.962654 6.509667 12.847499 5.122947 29 C 5.548134 5.067750 7.178358 13.907603 5.570651 30 C 5.277893 4.721663 6.658255 13.739235 5.396428 31 C 4.364553 4.257611 5.336227 12.502412 4.760056 32 H 2.094568 2.144718 6.883980 10.893645 1.077452 33 H 3.224338 2.147066 6.088779 12.467209 3.140598 34 H 3.498945 5.419209 1.960034 8.142843 4.746535 35 H 5.062982 5.866229 3.314877 10.914293 6.005427 36 H 7.352349 8.954723 3.340584 7.705764 8.583044 37 H 7.627458 9.513476 4.076025 5.620161 8.860553 38 H 8.843747 10.900954 5.825752 3.483337 10.020807 39 H 7.088663 9.347311 4.861748 3.484026 8.221213 40 H 5.504841 7.690556 2.492039 5.631847 6.768335 41 H 3.953486 4.920304 4.918823 10.748118 4.542347 42 H 6.459434 5.753523 8.246824 14.915402 6.336306 43 H 6.033173 5.189965 7.413492 14.629184 6.054711 44 H 3.283954 3.899516 3.763522 10.633303 4.107162 45 H 2.619184 4.195461 2.695985 8.930561 3.815036 46 H 5.622622 7.075327 2.924486 9.531873 6.711383 47 H 6.651657 7.841267 3.442849 10.486642 7.717984 48 H 5.879091 6.795460 4.132708 11.228060 6.760482 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439655 1.547857 0.000000 14 C 4.695999 2.528857 1.560186 0.000000 15 C 5.867003 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892138 2.503746 1.499663 2.477768 17 C 7.053989 4.644559 4.772089 3.903874 4.682848 18 C 6.703060 4.263563 4.238169 3.656464 4.325924 19 C 10.730337 8.835659 8.880668 8.881276 9.192102 20 C 7.544540 5.242690 5.249536 4.912652 5.438124 21 C 8.531836 6.310351 6.508809 6.131024 6.724966 22 C 9.485882 7.381369 7.567696 7.321286 7.829308 23 C 9.564059 7.548451 7.584624 7.508219 7.869312 24 C 8.698137 6.686324 6.540821 6.558142 6.809187 25 C 7.652326 5.486174 5.286645 5.199985 5.508991 26 C 3.290223 2.527701 1.516850 2.516213 3.004204 27 C 4.024033 3.636015 2.525888 3.554998 3.567800 28 C 4.604432 4.771118 3.793533 4.696152 4.571907 29 C 4.615520 5.106207 4.334308 5.072640 5.081041 30 C 3.981938 4.383947 3.832050 4.406895 4.702359 31 C 3.265971 3.081817 2.546878 3.134166 3.707931 32 H 3.123257 4.454303 5.118626 6.635645 7.563245 33 H 1.077240 2.824273 3.703212 4.709217 5.898716 34 H 4.706190 2.637010 1.919494 2.478744 3.008486 35 H 4.633978 2.753436 2.157453 1.089591 2.153817 36 H 7.918462 5.584705 5.821816 4.936869 5.688537 37 H 8.708441 6.490262 6.815675 6.306887 7.008876 38 H 10.312379 8.254300 8.534739 8.253608 8.805086 39 H 9.001268 7.130283 6.869252 7.025202 7.145049 40 H 7.109560 4.979159 4.551667 4.566328 4.737899 41 H 4.533111 3.895091 2.722534 3.780235 3.653971 42 H 5.438906 6.153212 5.413662 6.115909 6.037265 43 H 4.436861 5.042090 4.676263 5.095517 5.453600 44 H 2.638821 1.086271 2.183352 2.663775 4.134489 45 H 3.272224 1.087342 2.157241 2.846665 4.213362 46 H 6.184326 4.175263 2.772266 2.157932 1.088373 47 H 6.752460 4.686070 3.498470 2.163383 1.088343 48 H 5.818612 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715878 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014925 2.496354 3.708396 1.398922 22 C 5.964686 4.392284 3.763892 2.446749 2.417197 23 C 6.305743 5.195419 4.257278 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140597 3.761378 2.479111 3.709048 1.398310 26 C 3.835222 6.191970 5.722551 10.257518 6.734457 27 C 4.827997 7.187673 6.529840 10.533343 7.362474 28 C 6.071486 8.466735 7.874484 11.876146 8.738682 29 C 6.522988 8.911736 8.507676 12.897962 9.517526 30 C 5.829316 8.135355 7.910533 12.681645 9.046931 31 C 4.500260 6.782286 6.560240 11.425896 7.714580 32 H 7.059783 8.502667 7.734085 10.106496 8.040382 33 H 5.473847 7.181843 7.017178 11.439879 8.010394 34 H 2.469330 4.213047 3.202396 7.087678 3.801851 35 H 2.117664 4.260011 4.326822 9.773998 5.691223 36 H 3.478345 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718324 2.721995 4.570515 2.155849 38 H 6.851442 5.050080 4.634566 2.667642 3.396640 39 H 6.157558 5.876121 4.619404 2.667717 3.397246 40 H 3.756442 4.032814 2.677114 4.580162 2.144446 41 H 4.847723 7.102200 6.268084 9.800295 6.919748 42 H 7.580171 9.971498 9.579677 13.920238 10.585966 43 H 6.474826 8.685090 8.601756 13.554561 9.808969 44 H 3.044482 4.662462 4.599508 9.535019 5.743896 45 H 2.632082 3.930124 3.455479 7.854093 4.314707 46 H 2.745148 4.782152 4.140261 8.473041 5.014220 47 H 2.699054 4.526424 4.395798 9.382476 5.560949 48 H 3.427902 5.713565 5.374885 10.150461 6.474964 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015417 9.053627 8.999000 7.884263 6.673733 27 C 8.706265 9.618463 9.368535 8.137980 7.045790 28 C 10.083262 10.999934 10.732036 9.483130 8.411864 29 C 10.820277 11.833690 11.693540 10.504174 9.355621 30 C 10.279727 11.387006 11.407199 10.315797 9.085081 31 C 8.923786 10.050469 10.126114 9.084370 7.825480 32 H 8.968535 9.532270 9.245819 8.346912 7.705945 33 H 8.978000 10.028297 10.214301 9.379879 8.252137 34 H 5.148602 6.027073 5.843524 4.702651 3.516921 35 H 6.802561 8.064263 8.377794 7.511427 6.139612 36 H 2.909719 4.235071 5.267345 5.289221 4.294482 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285858 9.086411 8.704377 7.417405 6.422626 42 H 11.894823 12.899570 12.733644 11.524868 10.396044 43 H 10.990771 12.148255 12.253190 11.211733 9.951184 44 H 6.708171 7.877787 8.206366 7.445008 6.197196 45 H 5.311039 6.356364 6.568035 5.796289 4.630561 46 H 6.362418 7.338228 7.212548 6.061836 4.842122 47 H 6.749071 7.894650 8.044967 7.085619 5.785021 48 H 7.780546 8.868210 8.852687 7.736768 6.467229 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373279 2.710990 2.385988 1.380418 32 H 5.137143 5.136055 5.710501 6.256698 6.252377 33 H 3.395632 4.310063 4.739961 4.450998 3.559689 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709832 3.938308 4.876803 4.950070 4.039188 36 H 7.234960 8.256360 9.528699 9.938636 9.113829 37 H 8.326438 9.154159 10.513548 11.135987 10.473255 38 H 10.034356 10.646022 12.028409 12.830117 12.335299 39 H 8.100005 8.171445 9.468245 10.583402 10.535080 40 H 5.844698 6.096463 7.444661 8.443691 8.269354 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899246 4.198100 5.176682 5.237488 4.263845 45 H 3.443718 4.433329 5.668802 6.124723 5.451711 46 H 3.360039 3.611566 4.716424 5.485152 5.324308 47 H 3.995879 4.610891 5.522437 5.912918 5.448099 48 H 2.664135 3.038787 3.795160 4.214828 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715446 0.000000 33 H 2.933248 4.152842 0.000000 34 H 4.416138 5.390211 5.247591 0.000000 35 H 2.804533 7.004073 4.398966 3.488094 0.000000 36 H 7.763937 9.350227 8.015650 5.249458 5.199872 37 H 9.099205 9.417932 9.050794 5.696277 6.829030 38 H 10.984203 10.354084 10.832741 7.057155 8.936678 39 H 9.376443 8.350525 9.752253 4.963201 8.037915 40 H 7.066517 7.169821 7.724150 2.689814 5.584952 41 H 3.358345 5.063947 5.009529 3.154514 4.414020 42 H 3.376745 6.940036 5.224794 6.904382 5.947383 43 H 2.129402 6.930919 3.786184 6.532395 4.530777 44 H 2.972304 5.153515 2.540646 3.533890 2.451023 45 H 4.130950 4.682942 3.704682 2.395975 3.255684 46 H 4.353306 7.438585 6.392955 2.552152 3.054042 47 H 4.500928 8.579370 6.691767 3.836273 2.508405 48 H 3.199529 7.594403 5.775791 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263301 0.000000 38 H 4.685997 2.449232 0.000000 39 H 6.304223 4.943564 4.291632 0.000000 40 H 4.769020 4.285873 4.942338 2.465913 0.000000 41 H 8.175454 8.844496 10.137664 7.346914 5.421287 42 H 10.993846 12.213982 13.900772 11.565372 9.465197 43 H 9.610822 11.099761 13.062883 11.484752 9.181693 44 H 5.522408 6.720051 8.685355 7.982375 5.776477 45 H 4.826668 5.504117 7.207105 6.317793 4.271575 46 H 5.799780 6.801718 8.358182 6.287557 3.971203 47 H 5.429615 6.936241 8.818149 7.500404 5.133860 48 H 6.718166 8.072208 9.856826 7.990587 5.625294 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658139 6.246952 4.715947 0.000000 45 H 4.478452 7.181605 6.118475 1.767023 0.000000 46 H 3.371172 6.436788 6.187897 4.651746 4.332314 47 H 4.719876 6.816327 6.074710 4.766475 4.906611 48 H 3.315586 5.103888 4.705181 4.427658 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839911943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441381202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000010 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 804. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1098 588. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000071 0.000005849 0.000002330 2 9 0.000002926 0.000004469 0.000002083 3 9 -0.000002907 -0.000002579 -0.000001322 4 8 -0.000000913 -0.000001302 -0.000000749 5 7 0.000005227 -0.000001163 0.000000046 6 7 0.000005072 -0.000003988 -0.000000912 7 7 0.000007513 -0.000003160 -0.000000230 8 7 -0.000001506 0.000001276 0.000000427 9 7 -0.000003710 -0.000007621 -0.000003398 10 6 0.000006190 -0.000005035 -0.000001218 11 6 0.000006532 -0.000000856 0.000000209 12 6 0.000003128 0.000000464 0.000000615 13 6 0.000000084 0.000000584 0.000000391 14 6 -0.000001049 0.000003383 0.000001146 15 6 -0.000004237 0.000003497 0.000000902 16 6 -0.000000935 0.000003243 0.000001327 17 6 -0.000000252 0.000004160 0.000001556 18 6 -0.000001044 0.000001852 0.000000538 19 6 -0.000003283 -0.000005947 -0.000002788 20 6 -0.000001664 -0.000000223 -0.000000322 21 6 -0.000000895 0.000000041 -0.000000094 22 6 -0.000001368 -0.000001919 -0.000000918 23 6 -0.000002638 -0.000004116 -0.000001884 24 6 -0.000003508 -0.000004293 -0.000002008 25 6 -0.000003004 -0.000002372 -0.000001295 26 6 0.000000278 0.000000748 0.000000463 27 6 -0.000001127 -0.000001032 -0.000000702 28 6 -0.000001602 -0.000000735 -0.000000434 29 6 0.000000002 0.000000904 0.000000384 30 6 0.000001444 0.000002795 0.000001097 31 6 0.000001176 0.000002927 0.000001116 32 1 0.000006794 -0.000006948 -0.000001948 33 1 0.000007072 0.000000954 0.000001196 34 1 -0.000001473 -0.000001310 -0.000000543 35 1 -0.000000166 0.000004930 0.000001866 36 1 0.000000154 0.000005109 0.000001998 37 1 0.000000207 0.000001633 0.000000682 38 1 -0.000000780 -0.000001686 -0.000000723 39 1 -0.000004556 -0.000005961 -0.000002876 40 1 -0.000003591 -0.000002563 -0.000001424 41 1 -0.000002453 -0.000002368 -0.000001216 42 1 -0.000000277 0.000001003 0.000000403 43 1 0.000002468 0.000004221 0.000001963 44 1 0.000004111 0.000002452 0.000001406 45 1 0.000003285 0.000000089 0.000000447 46 1 -0.000005203 0.000001805 0.000000124 47 1 -0.000005178 0.000005196 0.000001442 48 1 -0.000004416 0.000003593 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007621 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000079 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= 2.46D-11 DEPred=-4.77D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00244 0.00332 0.00355 0.00691 Eigenvalues --- 0.00850 0.01135 0.01333 0.01683 0.01782 Eigenvalues --- 0.01837 0.01895 0.01941 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02244 Eigenvalues --- 0.02250 0.02256 0.02268 0.02274 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02322 0.02561 Eigenvalues --- 0.02600 0.02665 0.03360 0.03850 0.04688 Eigenvalues --- 0.04843 0.04973 0.05404 0.05459 0.05615 Eigenvalues --- 0.05697 0.05969 0.05983 0.06610 0.06967 Eigenvalues --- 0.07546 0.08350 0.08530 0.09614 0.12744 Eigenvalues --- 0.15564 0.15678 0.15729 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16019 Eigenvalues --- 0.16070 0.16074 0.16148 0.16408 0.16990 Eigenvalues --- 0.19128 0.19420 0.20582 0.22052 0.22238 Eigenvalues --- 0.22793 0.22974 0.23071 0.23602 0.24008 Eigenvalues --- 0.24144 0.24604 0.24960 0.25003 0.25109 Eigenvalues --- 0.25123 0.25659 0.25826 0.26188 0.26358 Eigenvalues --- 0.29515 0.30046 0.30532 0.31310 0.32729 Eigenvalues --- 0.33767 0.34336 0.34768 0.34957 0.35014 Eigenvalues --- 0.35088 0.35214 0.35367 0.35846 0.35950 Eigenvalues --- 0.35974 0.35992 0.36031 0.36091 0.36200 Eigenvalues --- 0.36405 0.36484 0.36627 0.37105 0.38530 Eigenvalues --- 0.39081 0.40097 0.41269 0.42285 0.42920 Eigenvalues --- 0.43289 0.44039 0.46117 0.46332 0.46935 Eigenvalues --- 0.47244 0.47601 0.47686 0.48011 0.48429 Eigenvalues --- 0.48864 0.49427 0.50287 0.52546 0.52810 Eigenvalues --- 0.53548 0.54213 0.54537 0.55914 0.60182 Eigenvalues --- 0.63928 0.67341 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.15203972D-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: 0.50057 0.49943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 -0.00000 0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 0.00000 2.08567 A47 2.20820 -0.00000 -0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A49 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 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D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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=-4.460606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103427 6.707364 2 9 0 -1.697008 11.031336 3.033309 3 9 0 2.321688 9.168300 -0.073671 4 8 0 1.177105 8.315092 4.493237 5 7 0 1.079494 11.286956 4.980481 6 7 0 2.365764 11.070358 5.323385 7 7 0 2.157528 13.025851 4.211452 8 7 0 -0.480710 7.326356 6.511797 9 7 0 3.577542 4.015299 12.028152 10 6 0 2.968075 12.140457 4.842003 11 6 0 0.976246 12.449065 4.316279 12 6 0 0.046926 10.313926 5.241097 13 6 0 0.063432 9.133615 4.239871 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263075 7.089965 3.487267 16 6 0 -1.428188 7.895645 5.824562 17 6 0 -2.170579 7.374884 8.072488 18 6 0 -0.877305 7.027781 7.795510 19 6 0 2.820984 4.525291 11.312737 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209770 6.269751 10.078396 22 6 0 0.686060 5.658916 10.933819 23 6 0 1.889906 5.153172 10.432328 24 6 0 2.181780 5.265525 9.070255 25 6 0 1.276005 5.876107 8.223178 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221574 9.170873 1.995448 28 6 0 1.318255 9.627100 0.694058 29 6 0 0.425107 10.532910 0.153626 30 6 0 -0.603148 11.000356 0.960304 31 6 0 -0.697124 10.542547 2.259201 32 1 0 4.028932 12.289703 4.956938 33 1 0 0.036015 12.825303 3.949049 34 1 0 0.990442 7.853045 5.328562 35 1 0 -2.085188 8.975599 4.125577 36 1 0 -2.727372 7.232347 8.982257 37 1 0 -1.128312 6.670756 10.482290 38 1 0 0.463875 5.576412 11.987642 39 1 0 3.111347 4.873618 8.683845 40 1 0 1.495445 5.957838 7.169232 41 1 0 1.937468 8.463535 2.382138 42 1 0 0.535748 10.864231 -0.867930 43 1 0 -1.327376 11.713803 0.596283 44 1 0 -0.907537 10.831626 5.209926 45 1 0 0.199399 9.921308 6.243553 46 1 0 -0.412931 6.452166 3.721835 47 1 0 -2.178828 6.518872 3.627765 48 1 0 -1.198176 7.387800 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850257 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646703 4.215435 4.784839 0.000000 5 N 5.382818 3.400851 5.619271 3.013122 0.000000 6 N 6.202792 4.663913 5.722585 3.113445 1.348698 7 N 7.487696 4.497062 5.768010 4.819946 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523883 9 N 9.328285 12.567929 13.213051 9.001403 10.430096 10 C 7.364985 5.124893 5.780605 4.238233 2.077108 11 C 6.296663 3.286679 5.643164 4.142630 1.342506 12 C 3.966919 2.903501 5.893536 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752925 3.991087 5.463541 2.909879 5.033095 16 C 1.731084 4.206652 7.104251 2.955658 4.301387 17 C 1.711817 6.243976 9.474002 4.990193 5.952125 18 C 2.538353 6.275263 8.760102 4.096679 5.467543 19 C 8.171468 11.458176 12.306791 7.973111 9.426047 20 C 3.975386 7.547052 9.487650 4.770102 6.243074 21 C 4.688072 8.632371 10.856995 6.107442 7.267963 22 C 6.059509 9.846825 11.668585 6.984088 8.201942 23 C 6.748947 10.107633 11.255386 6.765991 8.246376 24 C 6.284005 9.205123 9.942968 5.590915 7.361991 25 C 4.971930 7.896197 8.987196 4.457678 6.311180 26 C 5.204320 2.363644 3.615496 2.349790 2.869537 27 C 6.352252 3.613391 2.343398 2.640698 3.661750 28 C 7.503183 4.066421 1.344167 4.021821 4.602776 29 C 7.741322 3.611699 2.347519 4.931170 4.929030 30 C 6.834381 2.344107 3.602805 4.781377 4.367522 31 C 5.531723 1.355701 4.055130 3.669497 3.334049 32 H 8.284698 6.170108 6.161564 4.913804 3.115324 33 H 6.208089 2.657117 5.897479 4.684039 2.125844 34 H 4.137659 4.753115 5.717187 0.972676 3.452656 35 H 2.845103 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133298 10.547547 6.047196 6.851737 37 H 4.410330 8.650167 11.382818 6.624768 7.513562 38 H 6.752841 10.705404 12.721179 8.010940 9.060331 39 H 7.106808 9.641904 9.785803 5.757276 7.679468 40 H 4.915325 7.282719 7.965512 3.580354 5.776084 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888826 43 H 7.270606 2.557632 4.499343 5.745425 5.019602 44 H 3.696756 2.323965 6.411782 3.345492 2.051406 45 H 3.625291 3.890268 6.706597 2.568938 2.057890 46 H 4.223614 4.805384 5.409380 2.567834 5.214088 47 H 3.538179 4.576883 6.401152 3.903555 5.931368 48 H 4.648466 3.724711 4.678647 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688508 0.000000 9 N 9.807965 12.012797 7.606752 0.000000 10 C 1.318946 1.355915 6.152877 10.864178 0.000000 11 C 2.201330 1.318749 5.760657 11.720415 2.083029 12 C 2.440485 3.587388 3.289172 9.909695 3.468227 13 C 3.197766 4.419904 2.953630 9.960093 4.223815 14 C 4.643358 5.818186 2.463186 10.008023 5.714941 15 C 5.690635 6.889101 3.133011 10.287461 6.726471 16 C 4.972329 6.463629 1.301575 8.865604 6.189586 17 C 6.464713 8.097750 2.300820 7.744352 7.717026 18 C 5.742067 7.617909 1.376355 6.843681 7.046248 19 C 8.883550 11.096303 6.464995 1.159436 9.994137 20 C 6.221866 8.289711 2.455755 5.377741 7.517182 21 C 7.231136 9.255810 3.729672 4.819526 8.484320 22 C 7.973837 10.081030 4.867852 3.501386 9.183038 23 C 7.832039 10.037430 5.070809 2.586411 9.013120 24 C 6.911510 9.155939 4.228662 3.501481 8.109319 25 C 6.047861 8.245597 2.849226 4.820530 7.316934 26 C 3.619722 4.165592 4.409663 11.309558 4.257391 27 C 3.999047 4.543956 5.166955 11.523267 4.468956 28 C 4.960941 4.962656 6.509668 12.847504 5.122921 29 C 5.548099 5.067741 7.178359 13.907605 5.570618 30 C 5.277861 4.721645 6.658255 13.739231 5.396393 31 C 4.364526 4.257597 5.336225 12.502405 4.760029 32 H 2.094568 2.144718 6.883987 10.893649 1.077452 33 H 3.224338 2.147066 6.088769 12.467176 3.140598 34 H 3.498948 5.419220 1.960035 8.142843 4.746543 35 H 5.062976 5.866222 3.314876 10.914292 6.005419 36 H 7.352395 8.954748 3.340584 7.705765 8.583086 37 H 7.627540 9.513537 4.076029 5.620160 8.860635 38 H 8.843808 10.900997 5.825754 3.483337 10.020870 39 H 7.088594 9.347244 4.861747 3.484027 8.221144 40 H 5.504768 7.690489 2.492037 5.631846 6.768264 41 H 3.953466 4.920320 4.918826 10.748127 4.542339 42 H 6.459398 5.753512 8.246825 14.915405 6.336270 43 H 6.033141 5.189940 7.413490 14.629176 6.054674 44 H 3.283956 3.899513 3.763505 10.633271 4.107162 45 H 2.619191 4.195461 2.695975 8.930531 3.815040 46 H 5.622616 7.075332 2.924498 9.531899 6.711381 47 H 6.651651 7.841267 3.442859 10.486666 7.717979 48 H 5.879077 6.795460 4.132716 11.228081 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477767 17 C 7.054001 4.644575 4.772096 3.903873 4.682841 18 C 6.703061 4.263564 4.238171 3.656466 4.325926 19 C 10.730315 8.835637 8.880663 8.881278 9.192120 20 C 7.544534 5.242682 5.249535 4.912654 5.438132 21 C 8.531855 6.310365 6.508820 6.131028 6.724968 22 C 9.485893 7.381374 7.567704 7.321290 7.829314 23 C 9.564041 7.548432 7.584620 7.508222 7.869329 24 C 8.698094 6.686284 6.540805 6.558143 6.809212 25 C 7.652287 5.486135 5.286628 5.199986 5.509014 26 C 3.290232 2.527701 1.516850 2.516212 3.004204 27 C 4.024050 3.636015 2.525888 3.554997 3.567798 28 C 4.604448 4.771118 3.793533 4.696151 4.571907 29 C 4.615527 5.106206 4.334308 5.072640 5.081042 30 C 3.981936 4.383946 3.832051 4.406896 4.702362 31 C 3.265969 3.081815 2.546878 3.134167 3.707933 32 H 3.123257 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703226 4.709221 5.898727 34 H 4.706199 2.637007 1.919494 2.478743 3.008488 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918477 5.584723 5.821824 4.936868 5.688528 37 H 8.708485 6.490298 6.815697 6.306893 7.008869 38 H 10.312404 8.254316 8.534753 8.253612 8.805088 39 H 9.001204 7.130226 6.869226 7.025202 7.145081 40 H 7.109496 4.979097 4.551635 4.566328 4.737933 41 H 4.533133 3.895092 2.722534 3.780233 3.653968 42 H 5.438912 6.153211 5.413662 6.115909 6.037267 43 H 4.436852 5.042089 4.676264 5.095518 5.453604 44 H 2.638817 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846669 4.213365 46 H 6.184333 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257516 6.734457 27 C 4.827998 7.187677 6.529843 10.533348 7.362478 28 C 6.071487 8.466739 7.874488 11.876152 8.738687 29 C 6.522989 8.911739 8.507679 12.897963 9.517528 30 C 5.829317 8.135359 7.910535 12.681641 9.046931 31 C 4.500261 6.782291 6.560241 11.425890 7.714579 32 H 7.059793 8.502708 7.734112 10.106503 8.040406 33 H 5.473844 7.181844 7.017170 11.439849 8.010379 34 H 2.469332 4.213055 3.202401 7.087678 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718320 2.721996 4.570514 2.155850 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847724 7.102204 6.268089 9.800304 6.919755 42 H 7.580172 9.971501 9.579680 13.920241 10.585969 43 H 6.474828 8.685094 8.601757 13.554555 9.808967 44 H 3.044477 4.662467 4.599499 9.534989 5.743879 45 H 2.632091 3.930150 3.455483 7.854065 4.314698 46 H 2.745149 4.782146 4.140266 8.473065 5.014232 47 H 2.699052 4.526410 4.395798 9.382498 5.560957 48 H 3.427902 5.713559 5.374888 10.150480 6.474973 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.998999 7.884251 6.673721 27 C 8.706280 9.618476 9.368540 8.137975 7.045784 28 C 10.083276 10.999948 10.732042 9.483126 8.411859 29 C 10.820289 11.833701 11.693542 10.504167 9.355614 30 C 10.279737 11.387012 11.407197 10.315785 9.085070 31 C 8.923795 10.050475 10.126110 9.084355 7.825466 32 H 8.968598 9.532326 9.245832 8.346881 7.705917 33 H 8.978004 10.028293 10.214275 9.379834 8.252095 34 H 5.148617 6.027085 5.843525 4.702639 3.516907 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909714 4.235069 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285874 9.086427 8.704386 7.417403 6.422622 42 H 11.894835 12.899580 12.733647 11.524862 10.396038 43 H 10.990778 12.148260 12.253186 11.211720 9.951171 44 H 6.708172 7.877781 8.206339 7.444964 6.197153 45 H 5.311056 6.356369 6.568012 5.796240 4.630513 46 H 6.362423 7.338238 7.212570 6.061868 4.842152 47 H 6.749066 7.894652 8.044986 7.085653 5.785053 48 H 7.780549 8.868217 8.852704 7.736791 6.467251 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137119 5.136028 5.710462 6.256651 6.252333 33 H 3.395659 4.310100 4.740001 4.451033 3.559714 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234966 8.256365 9.528702 9.938640 9.113833 37 H 8.326460 9.154181 10.513569 11.136007 10.473274 38 H 10.034371 10.646041 12.028427 12.830132 12.335311 39 H 8.099984 8.171431 9.468234 10.583388 10.535060 40 H 5.844674 6.096445 7.444646 8.443674 8.269333 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176687 5.237494 4.263850 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360038 3.611563 4.716423 5.485152 5.324310 47 H 3.995879 4.610890 5.522436 5.912920 5.448103 48 H 2.664136 3.038786 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715413 0.000000 33 H 2.933267 4.152841 0.000000 34 H 4.416138 5.390219 5.247602 0.000000 35 H 2.804533 7.004064 4.398964 3.488094 0.000000 36 H 7.763943 9.350278 8.015650 5.249467 5.199872 37 H 9.099224 9.418028 9.050820 5.696301 6.829035 38 H 10.984215 10.354164 10.832749 7.057172 8.936680 39 H 9.376420 8.350456 9.752192 4.963179 8.037912 40 H 7.066493 7.169750 7.724091 2.689778 5.584949 41 H 3.358345 5.063929 5.009566 3.154516 4.414018 42 H 3.376745 6.939985 5.224828 6.904382 5.947382 43 H 2.129402 6.930873 3.786200 6.532395 4.530778 44 H 2.972309 5.153516 2.540640 3.533885 2.451022 45 H 4.130950 4.682948 3.704676 2.395969 3.255691 46 H 4.353307 7.438580 6.392969 2.552154 3.054041 47 H 4.500931 8.579364 6.691773 3.836274 2.508405 48 H 3.199532 7.594387 5.775808 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844520 10.137685 7.346904 5.421270 42 H 10.993849 12.214001 13.900788 11.565360 9.465182 43 H 9.610826 11.099778 13.062893 11.484730 9.181672 44 H 5.522416 6.720074 8.685359 7.982317 5.776418 45 H 4.826697 5.504162 7.207123 6.317724 4.271500 46 H 5.799772 6.801713 8.358187 6.287598 3.971247 47 H 5.429598 6.936221 8.818143 7.500450 5.133910 48 H 6.718157 8.072204 9.856829 7.990618 5.625324 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478450 7.181603 6.118474 1.767023 0.000000 46 H 3.371168 6.436789 6.187900 4.651744 4.332315 47 H 4.719872 6.816329 6.074715 4.766473 4.906616 48 H 3.315583 5.103890 4.705185 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840605728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442074952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3533 1026. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000096 0.000005912 0.000002318 2 9 0.000002969 0.000004408 0.000002060 3 9 -0.000002876 -0.000002583 -0.000001349 4 8 -0.000001114 -0.000001417 -0.000000665 5 7 0.000004768 -0.000001415 0.000000068 6 7 0.000004781 -0.000003861 -0.000000927 7 7 0.000007762 -0.000003281 -0.000000318 8 7 -0.000001504 0.000001294 0.000000423 9 7 -0.000003696 -0.000007627 -0.000003405 10 6 0.000006397 -0.000004702 -0.000001271 11 6 0.000006699 -0.000000941 0.000000383 12 6 0.000003211 0.000000576 0.000000593 13 6 0.000000287 0.000000859 0.000000351 14 6 -0.000001170 0.000003260 0.000001125 15 6 -0.000004196 0.000003462 0.000000871 16 6 -0.000000934 0.000003266 0.000001174 17 6 -0.000000149 0.000004173 0.000001608 18 6 -0.000001126 0.000001790 0.000000593 19 6 -0.000003189 -0.000006060 -0.000002665 20 6 -0.000001675 -0.000000183 -0.000000303 21 6 -0.000000827 0.000000027 -0.000000123 22 6 -0.000001426 -0.000001835 -0.000000879 23 6 -0.000002767 -0.000004031 -0.000001890 24 6 -0.000003528 -0.000004307 -0.000002170 25 6 -0.000003029 -0.000002389 -0.000001274 26 6 0.000000074 0.000000892 0.000000345 27 6 -0.000001343 -0.000000934 -0.000000516 28 6 -0.000001504 -0.000000780 -0.000000518 29 6 -0.000000117 0.000000981 0.000000386 30 6 0.000001391 0.000002744 0.000001264 31 6 0.000001503 0.000002640 0.000001183 32 1 0.000006768 -0.000006946 -0.000001924 33 1 0.000007056 0.000000899 0.000001162 34 1 -0.000001373 -0.000001217 -0.000000642 35 1 -0.000000144 0.000004909 0.000001902 36 1 0.000000167 0.000005070 0.000001990 37 1 0.000000214 0.000001698 0.000000689 38 1 -0.000000744 -0.000001671 -0.000000743 39 1 -0.000004541 -0.000006014 -0.000002872 40 1 -0.000003614 -0.000002597 -0.000001419 41 1 -0.000002394 -0.000002390 -0.000001203 42 1 -0.000000257 0.000000999 0.000000378 43 1 0.000002450 0.000004235 0.000001935 44 1 0.000004238 0.000002410 0.000001434 45 1 0.000003257 0.000000087 0.000000408 46 1 -0.000005248 0.000001813 0.000000105 47 1 -0.000005189 0.000005191 0.000001436 48 1 -0.000004413 0.000003585 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007762 RMS 0.000002882 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 0.000000024 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= -5.59D-11 DEPred=-4.46D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00294 0.00343 0.00691 Eigenvalues --- 0.00847 0.01125 0.01323 0.01682 0.01773 Eigenvalues --- 0.01834 0.01886 0.01940 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02243 Eigenvalues --- 0.02250 0.02256 0.02268 0.02273 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02323 0.02560 Eigenvalues --- 0.02593 0.02655 0.03359 0.03815 0.04689 Eigenvalues --- 0.04835 0.04976 0.05398 0.05453 0.05615 Eigenvalues --- 0.05696 0.05967 0.05971 0.06593 0.06872 Eigenvalues --- 0.07529 0.08307 0.08493 0.09615 0.12731 Eigenvalues --- 0.15512 0.15653 0.15729 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16064 0.16072 0.16147 0.16402 0.17003 Eigenvalues --- 0.19126 0.19405 0.20640 0.22054 0.22226 Eigenvalues --- 0.22764 0.22939 0.23071 0.23594 0.24009 Eigenvalues --- 0.24163 0.24607 0.24961 0.25000 0.25113 Eigenvalues --- 0.25122 0.25677 0.25811 0.26190 0.26316 Eigenvalues --- 0.29467 0.30056 0.30479 0.31282 0.32737 Eigenvalues --- 0.33750 0.34325 0.34743 0.34954 0.35014 Eigenvalues --- 0.35085 0.35187 0.35364 0.35844 0.35949 Eigenvalues --- 0.35975 0.35992 0.36029 0.36088 0.36189 Eigenvalues --- 0.36404 0.36484 0.36616 0.37126 0.38512 Eigenvalues --- 0.39111 0.40112 0.41260 0.42295 0.42920 Eigenvalues --- 0.43259 0.43983 0.46112 0.46333 0.46915 Eigenvalues --- 0.47243 0.47595 0.47700 0.48009 0.48409 Eigenvalues --- 0.48869 0.49399 0.50284 0.52516 0.52792 Eigenvalues --- 0.53500 0.54183 0.54552 0.55916 0.60159 Eigenvalues --- 0.63879 0.67410 1.28670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.30427769D-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= 2.24436504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 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 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.943040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103438 6.707366 2 9 0 -1.697013 11.031328 3.033303 3 9 0 2.321699 9.168308 -0.073665 4 8 0 1.177108 8.315098 4.493241 5 7 0 1.079485 11.286960 4.980483 6 7 0 2.365753 11.070369 5.323395 7 7 0 2.157516 13.025859 4.211457 8 7 0 -0.480709 7.326350 6.511795 9 7 0 3.577537 4.015282 12.028145 10 6 0 2.968063 12.140469 4.842015 11 6 0 0.976236 12.449068 4.316279 12 6 0 0.046919 10.313927 5.241097 13 6 0 0.063432 9.133616 4.239871 14 6 0 -1.258351 8.319581 4.396128 15 6 0 -1.263066 7.089960 3.487267 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170573 7.374896 8.072491 18 6 0 -0.877302 7.027784 7.795510 19 6 0 2.820980 4.525278 11.312731 20 6 0 0.069025 6.385151 8.712401 21 6 0 -0.209754 6.269779 10.078400 22 6 0 0.686075 5.658939 10.933821 23 6 0 1.889904 5.153164 10.432324 24 6 0 2.181764 5.265490 9.070246 25 6 0 1.275991 5.876076 8.223170 26 6 0 0.193142 9.629454 2.812231 27 6 0 1.221580 9.170878 1.995451 28 6 0 1.318261 9.627104 0.694061 29 6 0 0.425111 10.532910 0.153626 30 6 0 -0.603148 11.000352 0.960301 31 6 0 -0.697125 10.542543 2.259198 32 1 0 4.028919 12.289720 4.956955 33 1 0 0.036005 12.825301 3.949042 34 1 0 0.990444 7.853049 5.328564 35 1 0 -2.085187 8.975592 4.125572 36 1 0 -2.727364 7.232366 8.982262 37 1 0 -1.128283 6.670809 10.482299 38 1 0 0.463901 5.576457 11.987648 39 1 0 3.111319 4.873558 8.683830 40 1 0 1.495420 5.957787 7.169220 41 1 0 1.937476 8.463543 2.382143 42 1 0 0.535754 10.864230 -0.867930 43 1 0 -1.327378 11.713794 0.596278 44 1 0 -0.907546 10.831623 5.209922 45 1 0 0.199390 9.921310 6.243553 46 1 0 -0.412920 6.452163 3.721839 47 1 0 -2.178817 6.518863 3.627763 48 1 0 -1.198164 7.387793 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850249 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646699 4.215436 4.784839 0.000000 5 N 5.382802 3.400853 5.619271 3.013122 0.000000 6 N 6.202776 4.663916 5.722590 3.113447 1.348698 7 N 7.487680 4.497065 5.768009 4.819945 2.185708 8 N 2.551088 5.225530 7.390168 2.792945 4.523887 9 N 9.328285 12.567934 13.213047 9.001403 10.430106 10 C 7.364968 5.124897 5.780609 4.238234 2.077108 11 C 6.296648 3.286681 5.643161 4.142629 1.342506 12 C 3.966905 2.903501 5.893536 2.414940 1.442534 13 C 3.993446 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822602 15 C 3.752934 3.991087 5.463544 2.909879 5.033096 16 C 1.731084 4.206651 7.104251 2.955658 4.301385 17 C 1.711817 6.243971 9.474002 4.990189 5.952112 18 C 2.538353 6.275262 8.760101 4.096677 5.467538 19 C 8.171468 11.458180 12.306788 7.973111 9.426055 20 C 3.975386 7.547053 9.487648 4.770100 6.243074 21 C 4.688072 8.632363 10.856987 6.107432 7.267944 22 C 6.059509 9.846820 11.668577 6.984080 8.201928 23 C 6.748946 10.107636 11.255383 6.765990 8.246382 24 C 6.284004 9.205133 9.942972 5.590923 7.362016 25 C 4.971929 7.896208 8.987200 4.457688 6.311204 26 C 5.204316 2.363644 3.615496 2.349790 2.869538 27 C 6.352250 3.613391 2.343398 2.640699 3.661750 28 C 7.503181 4.066421 1.344167 4.021821 4.602776 29 C 7.741319 3.611699 2.347519 4.931170 4.929031 30 C 6.834377 2.344107 3.602805 4.781377 4.367524 31 C 5.531718 1.355701 4.055129 3.669497 3.334051 32 H 8.284681 6.170112 6.161570 4.913805 3.115324 33 H 6.208075 2.657117 5.897471 4.684036 2.125843 34 H 4.137656 4.753116 5.717187 0.972676 3.452657 35 H 2.845102 2.360039 6.090270 3.348731 4.011040 36 H 2.442264 7.133292 10.547546 6.047192 6.851720 37 H 4.410331 8.650151 11.382805 6.624751 7.513525 38 H 6.752842 10.705395 12.721167 8.010928 9.060307 39 H 7.106806 9.641921 9.785811 5.757292 7.679509 40 H 4.915323 7.282737 7.965524 3.580377 5.776128 41 H 6.501102 4.497448 2.583663 2.248761 3.931819 42 H 8.765267 4.498087 2.587781 5.970893 5.888827 43 H 7.270602 2.557632 4.499343 5.745425 5.019605 44 H 3.696740 2.323965 6.411781 3.345492 2.051406 45 H 3.625274 3.890268 6.706598 2.568938 2.057890 46 H 4.223622 4.805385 5.409384 2.567835 5.214089 47 H 3.538193 4.576883 6.401154 3.903555 5.931368 48 H 4.648474 3.724712 4.678648 3.272334 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688511 0.000000 9 N 9.807974 12.012809 7.606751 0.000000 10 C 1.318946 1.355915 6.152880 10.864188 0.000000 11 C 2.201330 1.318749 5.760661 11.720426 2.083028 12 C 2.440485 3.587388 3.289176 9.909703 3.468228 13 C 3.197768 4.419903 2.953631 9.960095 4.223816 14 C 4.643359 5.818187 2.463185 10.008021 5.714942 15 C 5.690637 6.889102 3.133007 10.287452 6.726473 16 C 4.972326 6.463627 1.301575 8.865603 6.189584 17 C 6.464697 8.097735 2.300820 7.744351 7.717010 18 C 5.742060 7.617904 1.376355 6.843680 7.046241 19 C 8.883557 11.096313 6.464994 1.159436 9.994145 20 C 6.221863 8.289710 2.455755 5.377741 7.517180 21 C 7.231112 9.255788 3.729670 4.819526 8.484295 22 C 7.973818 10.081013 4.867850 3.501386 9.183017 23 C 7.832044 10.037437 5.070808 2.586411 9.013125 24 C 6.911538 9.155968 4.228662 3.501481 8.109349 25 C 6.047888 8.245624 2.849227 4.820530 7.316962 26 C 3.619726 4.165593 4.409663 11.309559 4.257394 27 C 3.999051 4.543956 5.166955 11.523266 4.468959 28 C 4.960946 4.962656 6.509669 12.847503 5.122925 29 C 5.548105 5.067743 7.178359 13.907605 5.570623 30 C 5.277866 4.721648 6.658255 13.739233 5.396399 31 C 4.364531 4.257599 5.336226 12.502408 4.760033 32 H 2.094568 2.144718 6.883989 10.893659 1.077452 33 H 3.224338 2.147066 6.088772 12.467188 3.140598 34 H 3.498950 5.419220 1.960035 8.142843 4.746544 35 H 5.062977 5.866223 3.314876 10.914292 6.005420 36 H 7.352375 8.954730 3.340584 7.705764 8.583065 37 H 7.627496 9.513495 4.076026 5.620161 8.860588 38 H 8.843777 10.900967 5.825752 3.483337 10.020836 39 H 7.088643 9.347292 4.861748 3.484027 8.221196 40 H 5.504820 7.690538 2.492039 5.631847 6.768317 41 H 3.953470 4.920318 4.918826 10.748125 4.542340 42 H 6.459404 5.753514 8.246825 14.915405 6.336275 43 H 6.033146 5.189944 7.413491 14.629179 6.054680 44 H 3.283955 3.899514 3.763509 10.633280 4.107162 45 H 2.619190 4.195461 2.695979 8.930541 3.815039 46 H 5.622618 7.075333 2.924492 9.531887 6.711383 47 H 6.651653 7.841267 3.442854 10.486656 7.717981 48 H 5.879080 6.795461 4.132712 11.228071 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892138 2.503746 1.499663 2.477768 17 C 7.053989 4.644563 4.772091 3.903874 4.682846 18 C 6.703057 4.263561 4.238169 3.656465 4.325926 19 C 10.730325 8.835645 8.880665 8.881277 9.192111 20 C 7.544535 5.242682 5.249535 4.912653 5.438129 21 C 8.531836 6.310350 6.508811 6.131025 6.724968 22 C 9.485880 7.381365 7.567697 7.321287 7.829313 23 C 9.564048 7.548438 7.584621 7.508220 7.869321 24 C 8.698120 6.686304 6.540814 6.558143 6.809199 25 C 7.652312 5.486155 5.286638 5.199986 5.509001 26 C 3.290231 2.527701 1.516850 2.516213 3.004205 27 C 4.024048 3.636015 2.525889 3.554998 3.567800 28 C 4.604445 4.771118 3.793533 4.696152 4.571909 29 C 4.615526 5.106206 4.334308 5.072641 5.081044 30 C 3.981937 4.383946 3.832051 4.406896 4.702363 31 C 3.265969 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118621 6.635642 7.563239 33 H 1.077241 2.824274 3.703224 4.709219 5.898725 34 H 4.706200 2.637008 1.919494 2.478743 3.008486 35 H 4.633974 2.753437 2.157453 1.089591 2.153817 36 H 7.918462 5.584710 5.821819 4.936868 5.688534 37 H 8.708448 6.490270 6.815681 6.306888 7.008874 38 H 10.312380 8.254299 8.534742 8.253609 8.805089 39 H 9.001246 7.130257 6.869242 7.025203 7.145064 40 H 7.109540 4.979133 4.551655 4.566329 4.737914 41 H 4.533130 3.895092 2.722534 3.780234 3.653970 42 H 5.438911 6.153211 5.413662 6.115910 6.037268 43 H 4.436853 5.042089 4.676264 5.095518 5.453604 44 H 2.638818 1.086271 2.183352 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846668 4.213364 46 H 6.184333 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498470 2.163384 1.088343 48 H 5.818618 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964687 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761378 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257516 6.734457 27 C 4.827998 7.187675 6.529842 10.533346 7.362477 28 C 6.071487 8.466737 7.874486 11.876150 8.738685 29 C 6.522989 8.911737 8.507677 12.897963 9.517527 30 C 5.829317 8.135355 7.910533 12.681642 9.046930 31 C 4.500260 6.782287 6.560240 11.425892 7.714578 32 H 7.059791 8.502691 7.734104 10.106511 8.040402 33 H 5.473842 7.181833 7.017168 11.439859 8.010381 34 H 2.469332 4.213051 3.202399 7.087678 3.801853 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718322 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032816 2.677114 4.580162 2.144446 41 H 4.847724 7.102203 6.268087 9.800302 6.919753 42 H 7.580172 9.971499 9.579678 13.920240 10.585968 43 H 6.474827 8.685090 8.601756 13.554557 9.808967 44 H 3.044475 4.662457 4.599497 9.534998 5.743880 45 H 2.632088 3.930136 3.455479 7.854074 4.314699 46 H 2.745148 4.782150 4.140264 8.473054 5.014227 47 H 2.699054 4.526420 4.395800 9.382489 5.560954 48 H 3.427902 5.713563 5.374887 10.150471 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015420 9.053629 8.998999 7.884259 6.673729 27 C 8.706271 9.618469 9.368538 8.137981 7.045790 28 C 10.083267 10.999940 10.732040 9.483132 8.411865 29 C 10.820281 11.833693 11.693542 10.504173 9.355620 30 C 10.279729 11.387006 11.407197 10.315793 9.085078 31 C 8.923787 10.050469 10.126111 9.084364 7.825475 32 H 8.968569 9.532303 9.245836 8.346913 7.705946 33 H 8.977989 10.028283 10.214283 9.379858 8.252118 34 H 5.148608 6.027078 5.843524 4.702647 3.516917 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909717 4.235070 5.267345 5.289222 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285866 9.086419 8.704383 7.417408 6.422627 42 H 11.894827 12.899573 12.733646 11.524868 10.396044 43 H 10.990770 12.148254 12.253187 11.211728 9.951179 44 H 6.708161 7.877773 8.206346 7.444983 6.197172 45 H 5.311039 6.356358 6.568019 5.796263 4.630537 46 H 6.362422 7.338235 7.212559 6.061851 4.842136 47 H 6.749072 7.894654 8.044979 7.085635 5.785036 48 H 7.780549 8.868215 8.852696 7.736779 6.467240 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137123 5.136032 5.710468 6.256659 6.252340 33 H 3.395654 4.310094 4.739994 4.451027 3.559710 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234962 8.256362 9.528701 9.938637 9.113829 37 H 8.326444 9.154167 10.513555 11.135992 10.473259 38 H 10.034360 10.646029 12.028416 12.830121 12.335300 39 H 8.099998 8.171443 9.468245 10.583400 10.535073 40 H 5.844691 6.096460 7.444659 8.443688 8.269348 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360041 3.611567 4.716426 5.485155 5.324312 47 H 3.995880 4.610891 5.522438 5.912921 5.448103 48 H 2.664137 3.038787 3.795161 4.214832 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715419 0.000000 33 H 2.933264 4.152841 0.000000 34 H 4.416138 5.390220 5.247602 0.000000 35 H 2.804533 7.004065 4.398963 3.488094 0.000000 36 H 7.763938 9.350256 8.015637 5.249462 5.199872 37 H 9.099209 9.417978 9.050788 5.696286 6.829031 38 H 10.984204 10.354125 10.832729 7.057161 8.936678 39 H 9.376435 8.350512 9.752229 4.963193 8.037914 40 H 7.066509 7.169805 7.724130 2.689801 5.584951 41 H 3.358345 5.063933 5.009560 3.154515 4.414018 42 H 3.376745 6.939993 5.224822 6.904382 5.947382 43 H 2.129402 6.930881 3.786197 6.532395 4.530778 44 H 2.972309 5.153516 2.540641 3.533886 2.451022 45 H 4.130950 4.682947 3.704677 2.395971 3.255690 46 H 4.353309 7.438583 6.392968 2.552151 3.054041 47 H 4.500931 8.579366 6.691772 3.836273 2.508405 48 H 3.199533 7.594391 5.775806 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263297 0.000000 38 H 4.685995 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769023 4.285873 4.942337 2.465913 0.000000 41 H 8.175457 8.844506 10.137673 7.346915 5.421285 42 H 10.993847 12.213987 13.900777 11.565371 9.465195 43 H 9.610822 11.099763 13.062883 11.484744 9.181687 44 H 5.522404 6.720048 8.685345 7.982346 5.776450 45 H 4.826680 5.504129 7.207104 6.317759 4.271542 46 H 5.799778 6.801718 8.358187 6.287576 3.971222 47 H 5.429609 6.936236 8.818150 7.500425 5.133881 48 H 6.718163 8.072207 9.856829 7.990602 5.625307 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246957 4.715951 0.000000 45 H 4.478450 7.181603 6.118475 1.767023 0.000000 46 H 3.371171 6.436792 6.187902 4.651744 4.332314 47 H 4.719875 6.816330 6.074715 4.766472 4.906615 48 H 3.315584 5.103891 4.705186 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841628523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443097737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000008 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000066 0.000005877 0.000002331 2 9 0.000002954 0.000004413 0.000002092 3 9 -0.000002921 -0.000002575 -0.000001315 4 8 -0.000001028 -0.000001391 -0.000000724 5 7 0.000005012 -0.000001228 0.000000065 6 7 0.000004907 -0.000003887 -0.000000967 7 7 0.000007602 -0.000003213 -0.000000357 8 7 -0.000001519 0.000001334 0.000000374 9 7 -0.000003744 -0.000007582 -0.000003447 10 6 0.000006340 -0.000004952 -0.000001127 11 6 0.000006542 -0.000000924 0.000000297 12 6 0.000003209 0.000000567 0.000000620 13 6 0.000000152 0.000000723 0.000000404 14 6 -0.000001145 0.000003292 0.000001109 15 6 -0.000004212 0.000003475 0.000000871 16 6 -0.000000846 0.000003289 0.000001254 17 6 -0.000000235 0.000004183 0.000001619 18 6 -0.000001069 0.000001821 0.000000523 19 6 -0.000003060 -0.000006148 -0.000002549 20 6 -0.000001663 -0.000000222 -0.000000286 21 6 -0.000000881 0.000000040 -0.000000136 22 6 -0.000001536 -0.000001844 -0.000000839 23 6 -0.000002748 -0.000004025 -0.000001975 24 6 -0.000003474 -0.000004263 -0.000002219 25 6 -0.000003031 -0.000002366 -0.000001280 26 6 0.000000205 0.000000778 0.000000412 27 6 -0.000001258 -0.000000978 -0.000000603 28 6 -0.000001491 -0.000000792 -0.000000505 29 6 -0.000000074 0.000000940 0.000000399 30 6 0.000001397 0.000002793 0.000001167 31 6 0.000001336 0.000002786 0.000001165 32 1 0.000006819 -0.000006945 -0.000001934 33 1 0.000007072 0.000000936 0.000001184 34 1 -0.000001414 -0.000001246 -0.000000601 35 1 -0.000000145 0.000004915 0.000001889 36 1 0.000000148 0.000005067 0.000001994 37 1 0.000000212 0.000001632 0.000000683 38 1 -0.000000760 -0.000001713 -0.000000713 39 1 -0.000004521 -0.000005977 -0.000002853 40 1 -0.000003590 -0.000002565 -0.000001408 41 1 -0.000002431 -0.000002379 -0.000001202 42 1 -0.000000263 0.000001004 0.000000376 43 1 0.000002460 0.000004231 0.000001953 44 1 0.000004191 0.000002440 0.000001426 45 1 0.000003254 0.000000085 0.000000414 46 1 -0.000005228 0.000001807 0.000000109 47 1 -0.000005181 0.000005201 0.000001439 48 1 -0.000004413 0.000003586 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007602 RMS 0.000002881 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 0.000000058 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= 6.55D-11 DEPred=-3.94D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00163 0.00243 0.00329 0.00378 0.00691 Eigenvalues --- 0.00850 0.01133 0.01335 0.01682 0.01780 Eigenvalues --- 0.01835 0.01888 0.01940 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02234 0.02244 Eigenvalues --- 0.02250 0.02256 0.02269 0.02274 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02322 0.02562 Eigenvalues --- 0.02599 0.02651 0.03360 0.03838 0.04689 Eigenvalues --- 0.04845 0.04973 0.05401 0.05456 0.05613 Eigenvalues --- 0.05697 0.05955 0.05972 0.06597 0.06910 Eigenvalues --- 0.07553 0.08348 0.08510 0.09610 0.12740 Eigenvalues --- 0.15557 0.15631 0.15733 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16019 Eigenvalues --- 0.16063 0.16072 0.16149 0.16408 0.16999 Eigenvalues --- 0.19124 0.19423 0.20621 0.22054 0.22227 Eigenvalues --- 0.22795 0.22957 0.23077 0.23600 0.24007 Eigenvalues --- 0.24140 0.24607 0.24960 0.25004 0.25106 Eigenvalues --- 0.25123 0.25667 0.25825 0.26206 0.26363 Eigenvalues --- 0.29517 0.30058 0.30504 0.31290 0.32740 Eigenvalues --- 0.33773 0.34304 0.34759 0.34956 0.35013 Eigenvalues --- 0.35086 0.35206 0.35368 0.35846 0.35950 Eigenvalues --- 0.35976 0.35992 0.36030 0.36092 0.36193 Eigenvalues --- 0.36404 0.36484 0.36617 0.37126 0.38535 Eigenvalues --- 0.39092 0.40113 0.41301 0.42308 0.42917 Eigenvalues --- 0.43266 0.43994 0.46114 0.46339 0.46922 Eigenvalues --- 0.47252 0.47595 0.47722 0.48013 0.48432 Eigenvalues --- 0.48866 0.49418 0.50297 0.52491 0.52784 Eigenvalues --- 0.53524 0.54183 0.54558 0.55893 0.60185 Eigenvalues --- 0.63872 0.67336 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.44980666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62895639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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-0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-5.321913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902706 8.103376 6.707346 2 9 0 -1.696984 11.031359 3.033339 3 9 0 2.321656 9.168290 -0.073692 4 8 0 1.177100 8.315059 4.493218 5 7 0 1.079526 11.286935 4.980470 6 7 0 2.365809 11.070313 5.323310 7 7 0 2.157545 13.025841 4.211444 8 7 0 -0.480709 7.326366 6.511803 9 7 0 3.577550 4.015366 12.028191 10 6 0 2.968110 12.140419 4.841932 11 6 0 0.976261 12.449065 4.316308 12 6 0 0.046959 10.313908 5.241104 13 6 0 0.063438 9.133603 4.239869 14 6 0 -1.258358 8.319592 4.396132 15 6 0 -1.263105 7.089979 3.487259 16 6 0 -1.428191 7.895641 5.824562 17 6 0 -2.170602 7.374832 8.072470 18 6 0 -0.877315 7.027765 7.795506 19 6 0 2.820989 4.525343 11.312768 20 6 0 0.069016 6.385150 8.712406 21 6 0 -0.209815 6.269687 10.078387 22 6 0 0.686018 5.658868 10.933818 23 6 0 1.889907 5.153205 10.432350 24 6 0 2.181819 5.265620 9.070290 25 6 0 1.276040 5.876184 8.223204 26 6 0 0.193141 9.629451 2.812232 27 6 0 1.221560 9.170862 1.995436 28 6 0 1.318237 9.627099 0.694050 29 6 0 0.425098 10.532928 0.153634 30 6 0 -0.603142 11.000383 0.960324 31 6 0 -0.697114 10.542564 2.259218 32 1 0 4.028974 12.289649 4.956822 33 1 0 0.036018 12.825324 3.949130 34 1 0 0.990442 7.853022 5.328549 35 1 0 -2.085186 8.975619 4.125591 36 1 0 -2.727405 7.232274 8.982230 37 1 0 -1.128392 6.670628 10.482266 38 1 0 0.463802 5.576316 11.987631 39 1 0 3.111419 4.873775 8.683896 40 1 0 1.495512 5.957962 7.169269 41 1 0 1.937446 8.463509 2.382113 42 1 0 0.535736 10.864256 -0.867921 43 1 0 -1.327361 11.713844 0.596317 44 1 0 -0.907502 10.831614 5.209953 45 1 0 0.199447 9.921284 6.243554 46 1 0 -0.412968 6.452166 3.721814 47 1 0 -2.178865 6.518897 3.627760 48 1 0 -1.198212 7.387822 2.442294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850276 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646717 4.215435 4.784839 0.000000 5 N 5.382873 3.400830 5.619262 3.013134 0.000000 6 N 6.202863 4.663879 5.722524 3.113439 1.348698 7 N 7.487745 4.497030 5.768018 4.819972 2.185708 8 N 2.551088 5.225516 7.390175 2.792943 4.523872 9 N 9.328287 12.567905 13.213080 9.001408 10.430063 10 C 7.365050 5.124854 5.780555 4.238242 2.077108 11 C 6.296702 3.286660 5.643197 4.142660 1.342506 12 C 3.966969 2.903497 5.893534 2.414942 1.442535 13 C 3.993472 2.855920 4.869042 1.405149 2.493544 14 C 2.844703 3.066477 5.789311 2.437396 3.822600 15 C 3.752895 3.991087 5.463540 2.909875 5.033094 16 C 1.731084 4.206650 7.104252 2.955661 4.301396 17 C 1.711817 6.243985 9.474009 4.990208 5.952171 18 C 2.538354 6.275258 8.760112 4.096689 5.467558 19 C 8.171469 11.458153 12.306818 7.973116 9.426018 20 C 3.975387 7.547040 9.487665 4.770110 6.243074 21 C 4.688069 8.632375 10.857024 6.107471 7.268007 22 C 6.059507 9.846823 11.668618 6.984113 8.201971 23 C 6.748948 10.107613 11.255409 6.765996 8.246354 24 C 6.284008 9.205088 9.942978 5.590897 7.361923 25 C 4.971934 7.896164 8.987201 4.457657 6.311115 26 C 5.204333 2.363643 3.615496 2.349790 2.869527 27 C 6.352258 3.613391 2.343398 2.640698 3.661743 28 C 7.503187 4.066421 1.344167 4.021821 4.602764 29 C 7.741327 3.611699 2.347519 4.931170 4.929011 30 C 6.834391 2.344108 3.602805 4.781377 4.367500 31 C 5.531737 1.355701 4.055130 3.669497 3.334029 32 H 8.284770 6.170063 6.161485 4.913805 3.115323 33 H 6.208112 2.657118 5.897554 4.684078 2.125844 34 H 4.137675 4.753112 5.717191 0.972676 3.452658 35 H 2.845102 2.360038 6.090267 3.348730 4.011034 36 H 2.442262 7.133310 10.547554 6.047214 6.851793 37 H 4.410326 8.650189 11.382856 6.624813 7.513651 38 H 6.752837 10.705411 12.721219 8.010976 9.060385 39 H 7.106811 9.641855 9.785803 5.757240 7.679360 40 H 4.915332 7.282671 7.965501 3.580299 5.775970 41 H 6.501108 4.497448 2.583663 2.248762 3.931822 42 H 8.765272 4.498088 2.587781 5.970893 5.888806 43 H 7.270617 2.557633 4.499343 5.745425 5.019578 44 H 3.696797 2.323968 6.411787 3.345492 2.051404 45 H 3.625361 3.890269 6.706592 2.568938 2.057893 46 H 4.223587 4.805383 5.409378 2.567830 5.214091 47 H 3.538130 4.576883 6.401150 3.903551 5.931367 48 H 4.648438 3.724711 4.678646 3.272333 5.180107 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688502 0.000000 9 N 9.807957 12.012768 7.606755 0.000000 10 C 1.318946 1.355915 6.152880 10.864171 0.000000 11 C 2.201330 1.318749 5.760643 11.720372 2.083029 12 C 2.440486 3.587388 3.289152 9.909655 3.468228 13 C 3.197750 4.419911 2.953623 9.960085 4.223807 14 C 4.643351 5.818185 2.463189 10.008031 5.714935 15 C 5.690620 6.889104 3.133032 10.287503 6.726460 16 C 4.972346 6.463637 1.301575 8.865607 6.189601 17 C 6.464788 8.097795 2.300819 7.744352 7.717095 18 C 5.742108 7.617926 1.376355 6.843682 7.046285 19 C 8.883548 11.096280 6.464998 1.159436 9.994135 20 C 6.221895 8.289716 2.455756 5.377743 7.517209 21 C 7.231224 9.255865 3.729675 4.819526 8.484407 22 C 7.973909 10.081071 4.867855 3.501386 9.183110 23 C 7.832046 10.037415 5.070812 2.586412 9.013126 24 C 6.911452 9.155872 4.228662 3.501482 8.109261 25 C 6.047806 8.245537 2.849226 4.820531 7.316881 26 C 3.619679 4.165590 4.409660 11.309556 4.257358 27 C 3.998995 4.543965 5.166958 11.523281 4.468920 28 C 4.960879 4.962655 6.509672 12.847521 5.122869 29 C 5.548035 5.067722 7.178360 13.907612 5.570555 30 C 5.277803 4.721615 6.658251 13.739226 5.396332 31 C 4.364478 4.257573 5.336219 12.502395 4.759981 32 H 2.094568 2.144718 6.883995 10.893659 1.077452 33 H 3.224339 2.147066 6.088747 12.467118 3.140598 34 H 3.498946 5.419235 1.960036 8.142846 4.746550 35 H 5.062965 5.866210 3.314874 10.914293 6.005406 36 H 7.352486 8.954805 3.340584 7.705766 8.583171 37 H 7.627679 9.513639 4.076035 5.620160 8.860773 38 H 8.843913 10.901067 5.825759 3.483337 10.020978 39 H 7.088480 9.347132 4.861746 3.484029 8.221030 40 H 5.504644 7.690379 2.492035 5.631846 6.768147 41 H 3.953424 4.920343 4.918832 10.748150 4.542317 42 H 6.459331 5.753491 8.246827 14.915416 6.336202 43 H 6.033084 5.189899 7.413486 14.629165 6.054609 44 H 3.283959 3.899508 3.763473 10.633217 4.107162 45 H 2.619206 4.195461 2.695955 8.930480 3.815049 46 H 5.622603 7.075343 2.924526 9.531953 6.711376 47 H 6.651641 7.841266 3.442883 10.486716 7.717971 48 H 5.879050 6.795458 4.132734 11.228125 6.760449 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439677 1.547857 0.000000 14 C 4.696002 2.528858 1.560184 0.000000 15 C 5.867016 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892145 2.503749 1.499663 2.477768 17 C 7.054030 4.644608 4.772111 3.903872 4.682825 18 C 6.703064 4.263566 4.238175 3.656468 4.325933 19 C 10.730277 8.835600 8.880656 8.881286 9.192158 20 C 7.544524 5.242668 5.249535 4.912658 5.438151 21 C 8.531884 6.310386 6.508839 6.131034 6.724974 22 C 9.485908 7.381381 7.567717 7.321296 7.829329 23 C 9.564010 7.548401 7.584615 7.508229 7.869362 24 C 8.698022 6.686218 6.540780 6.558148 6.809260 25 C 7.652220 5.486070 5.286601 5.199990 5.509059 26 C 3.290249 2.527700 1.516850 2.516211 3.004203 27 C 4.024081 3.636014 2.525889 3.554996 3.567797 28 C 4.604474 4.771116 3.793533 4.696150 4.571906 29 C 4.615540 5.106203 4.334308 5.072640 5.081042 30 C 3.981936 4.383942 3.832050 4.406895 4.702363 31 C 3.265968 3.081812 2.546877 3.134166 3.707934 32 H 3.123257 4.454303 5.118607 6.635632 7.563220 33 H 1.077241 2.824275 3.703253 4.709229 5.898748 34 H 4.706213 2.636999 1.919492 2.478747 3.008498 35 H 4.633967 2.753439 2.157452 1.089591 2.153816 36 H 7.918514 5.584763 5.821841 4.936866 5.688508 37 H 8.708555 6.490356 6.815734 6.306900 7.008860 38 H 10.312443 8.254342 8.534776 8.253620 8.805095 39 H 9.001096 7.130132 6.869185 7.025206 7.145142 40 H 7.109390 4.978995 4.551584 4.566331 4.737998 41 H 4.533172 3.895093 2.722534 3.780232 3.653965 42 H 5.438925 6.153207 5.413662 6.115909 6.037267 43 H 4.436841 5.042085 4.676263 5.095519 5.453605 44 H 2.638809 1.086271 2.183352 2.663767 4.134484 45 H 3.272215 1.087342 2.157243 2.846679 4.213373 46 H 6.184349 4.175263 2.772264 2.157932 1.088373 47 H 6.752466 4.686072 3.498469 2.163384 1.088343 48 H 5.818628 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684250 0.000000 20 C 3.586482 2.530786 1.466016 4.218308 0.000000 21 C 4.714148 3.014919 2.496354 3.708397 1.398922 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791333 24 C 5.521226 4.938420 3.753469 2.446478 2.417719 25 C 4.140598 3.761384 2.479113 3.709049 1.398310 26 C 3.835225 6.191986 5.722558 10.257515 6.734459 27 C 4.827999 7.187686 6.529851 10.533361 7.362488 28 C 6.071488 8.466746 7.874495 11.876167 8.738697 29 C 6.522990 8.911745 8.507683 12.897971 9.517533 30 C 5.829317 8.135365 7.910536 12.681637 9.046930 31 C 4.500261 6.782299 6.560242 11.425881 7.714575 32 H 7.059811 8.502790 7.734160 10.106519 8.040447 33 H 5.473840 7.181850 7.017156 11.439795 8.010352 34 H 2.469338 4.213071 3.202412 7.087681 3.801863 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478343 1.076110 2.207480 6.598754 2.934347 37 H 4.825426 2.718312 2.721996 4.570514 2.155850 38 H 6.851446 5.050072 4.634566 2.667642 3.396640 39 H 6.157558 5.876128 4.619406 2.667718 3.397246 40 H 3.756444 4.032826 2.677118 4.580161 2.144447 41 H 4.847726 7.102214 6.268100 9.800326 6.919770 42 H 7.580172 9.971506 9.579684 13.920250 10.585975 43 H 6.474828 8.685100 8.601757 13.554545 9.808963 44 H 3.044470 4.662485 4.599486 9.534939 5.743850 45 H 2.632107 3.930201 3.455492 7.854018 4.314683 46 H 2.745150 4.782134 4.140278 8.473116 5.014260 47 H 2.699051 4.526383 4.395803 9.382544 5.560978 48 H 3.427901 5.713545 5.374895 10.150520 6.474992 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015447 9.053652 8.998999 7.884234 6.673702 27 C 8.706305 9.618501 9.368552 8.137971 7.045777 28 C 10.083300 10.999973 10.732056 9.483126 8.411856 29 C 10.820308 11.833719 11.693549 10.504159 9.355605 30 C 10.279750 11.387023 11.407193 10.315768 9.085052 31 C 8.923807 10.050483 10.126102 9.084332 7.825443 32 H 8.968707 9.532423 9.245856 8.346831 7.705871 33 H 8.978007 10.028283 10.214228 9.379758 8.252025 34 H 5.148643 6.027107 5.843529 4.702622 3.516886 35 H 6.802564 8.064265 8.377794 7.511423 6.139607 36 H 2.909707 4.235063 5.267347 5.289230 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862197 3.383915 2.136408 1.079646 41 H 8.285905 9.086459 8.704406 7.417407 6.422621 42 H 11.894855 12.899600 12.733656 11.524858 10.396031 43 H 10.990788 12.148266 12.253177 11.211698 9.951150 44 H 6.708174 7.877769 8.206294 7.444891 6.197082 45 H 5.311083 6.356376 6.567971 5.796158 4.630433 46 H 6.362436 7.338262 7.212616 6.061931 4.842212 47 H 6.749063 7.894662 8.045027 7.085718 5.785114 48 H 7.780557 8.868234 8.852739 7.736839 6.467294 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137075 5.135973 5.710385 6.256566 6.252256 33 H 3.395707 4.310165 4.740071 4.451096 3.559760 34 H 3.181704 3.591623 4.973267 5.855020 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234978 8.256375 9.528710 9.938646 9.113841 37 H 8.326494 9.154219 10.513605 11.136038 10.473301 38 H 10.034396 10.646075 12.028461 12.830159 12.335330 39 H 8.099952 8.171414 9.468222 10.583369 10.535030 40 H 5.844635 6.096418 7.444626 8.443650 8.269301 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176692 5.237499 4.263855 45 H 3.443715 4.433323 5.668794 6.124717 5.451708 46 H 3.360037 3.611561 4.716421 5.485151 5.324310 47 H 3.995878 4.610888 5.522436 5.912920 5.448104 48 H 2.664135 3.038784 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715355 0.000000 33 H 2.933305 4.152841 0.000000 34 H 4.416137 5.390224 5.247619 0.000000 35 H 2.804532 7.004048 4.398962 3.488097 0.000000 36 H 7.763953 9.350380 8.015660 5.249485 5.199869 37 H 9.099252 9.418193 9.050856 5.696342 6.829038 38 H 10.984232 10.354302 10.832756 7.057202 8.936681 39 H 9.376383 8.350340 9.752088 4.963145 8.037908 40 H 7.066454 7.169631 7.723993 2.689720 5.584946 41 H 3.358345 5.063889 5.009631 3.154520 4.414016 42 H 3.376745 6.939891 5.224890 6.904384 5.947380 43 H 2.129402 6.930793 3.786231 6.532395 4.530778 44 H 2.972313 5.153517 2.540627 3.533874 2.451019 45 H 4.130949 4.682960 3.704665 2.395958 3.255702 46 H 4.353307 7.438569 6.392997 2.552167 3.054041 47 H 4.500932 8.579350 6.691787 3.836284 2.508405 48 H 3.199533 7.594355 5.775838 3.651997 2.478166 36 37 38 39 40 36 H 0.000000 37 H 2.263271 0.000000 38 H 4.685983 2.449230 0.000000 39 H 6.304235 4.943563 4.291632 0.000000 40 H 4.769038 4.285874 4.942337 2.465910 0.000000 41 H 8.175470 8.844561 10.137726 7.346895 5.421248 42 H 10.993854 12.214032 13.900816 11.565345 9.465162 43 H 9.610834 11.099802 13.062908 11.484697 9.181639 44 H 5.522442 6.720110 8.685364 7.982221 5.776320 45 H 4.826756 5.504235 7.207153 6.317610 4.271376 46 H 5.799755 6.801711 8.358203 6.287677 3.971332 47 H 5.429562 6.936192 8.818139 7.500536 5.134001 48 H 6.718138 8.072198 9.856840 7.990679 5.625383 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246963 4.715957 0.000000 45 H 4.478446 7.181599 6.118473 1.767022 0.000000 46 H 3.371164 6.436788 6.187900 4.651740 4.332321 47 H 4.719870 6.816330 6.074717 4.766469 4.906626 48 H 3.315581 5.103890 4.705186 4.427657 4.777181 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704166 0.0657470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840557656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442026841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 -0.000029 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2682 2542. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000150 0.000005915 0.000002369 2 9 0.000002913 0.000004492 0.000002103 3 9 -0.000002981 -0.000002526 -0.000001301 4 8 -0.000001066 -0.000001375 -0.000000481 5 7 0.000004701 -0.000001381 0.000000238 6 7 0.000004831 -0.000003838 -0.000000955 7 7 0.000007537 -0.000003269 -0.000000299 8 7 -0.000001499 0.000001364 0.000000298 9 7 -0.000003739 -0.000007611 -0.000003483 10 6 0.000006411 -0.000004862 -0.000001191 11 6 0.000006844 -0.000000925 0.000000081 12 6 0.000003272 0.000000571 0.000000584 13 6 0.000000202 0.000000878 0.000000335 14 6 -0.000001060 0.000003357 0.000001197 15 6 -0.000004266 0.000003482 0.000000937 16 6 -0.000001032 0.000003073 0.000001183 17 6 -0.000000315 0.000004290 0.000001695 18 6 -0.000001138 0.000001721 0.000000422 19 6 -0.000003341 -0.000005952 -0.000002726 20 6 -0.000001642 -0.000000176 -0.000000198 21 6 -0.000000844 -0.000000033 -0.000000041 22 6 -0.000001323 -0.000001832 -0.000000976 23 6 -0.000002651 -0.000004094 -0.000001879 24 6 -0.000003665 -0.000004309 -0.000002063 25 6 -0.000002839 -0.000002450 -0.000001273 26 6 0.000000227 0.000000782 0.000000284 27 6 -0.000001297 -0.000000987 -0.000000508 28 6 -0.000001413 -0.000000858 -0.000000602 29 6 -0.000000096 0.000001000 0.000000390 30 6 0.000001351 0.000002765 0.000001262 31 6 0.000001430 0.000002665 0.000001046 32 1 0.000006804 -0.000006906 -0.000001899 33 1 0.000007087 0.000000899 0.000001199 34 1 -0.000001395 -0.000001157 -0.000000766 35 1 -0.000000122 0.000004906 0.000001914 36 1 0.000000192 0.000005055 0.000002032 37 1 0.000000220 0.000001740 0.000000703 38 1 -0.000000747 -0.000001661 -0.000000726 39 1 -0.000004550 -0.000006017 -0.000002876 40 1 -0.000003630 -0.000002613 -0.000001424 41 1 -0.000002427 -0.000002331 -0.000001167 42 1 -0.000000235 0.000000999 0.000000367 43 1 0.000002442 0.000004237 0.000001952 44 1 0.000004182 0.000002431 0.000001470 45 1 0.000003314 -0.000000015 0.000000376 46 1 -0.000005236 0.000001806 0.000000100 47 1 -0.000005174 0.000005197 0.000001439 48 1 -0.000004384 0.000003551 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007611 RMS 0.000002883 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 0.000000055 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= 9.82D-11 DEPred=-5.32D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00203 0.00240 0.00298 0.00355 0.00694 Eigenvalues --- 0.00846 0.01129 0.01327 0.01683 0.01777 Eigenvalues --- 0.01834 0.01886 0.01940 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02234 0.02244 Eigenvalues --- 0.02250 0.02256 0.02269 0.02274 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02323 0.02559 Eigenvalues --- 0.02586 0.02655 0.03359 0.03823 0.04692 Eigenvalues --- 0.04838 0.04977 0.05401 0.05452 0.05613 Eigenvalues --- 0.05696 0.05947 0.05968 0.06591 0.06907 Eigenvalues --- 0.07531 0.08302 0.08486 0.09616 0.12727 Eigenvalues --- 0.15484 0.15578 0.15737 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16049 0.16072 0.16150 0.16400 0.17011 Eigenvalues --- 0.19128 0.19421 0.20648 0.22055 0.22241 Eigenvalues --- 0.22762 0.22956 0.23073 0.23597 0.24017 Eigenvalues --- 0.24177 0.24611 0.24962 0.24999 0.25113 Eigenvalues --- 0.25126 0.25689 0.25810 0.26202 0.26340 Eigenvalues --- 0.29475 0.30055 0.30482 0.31289 0.32748 Eigenvalues --- 0.33757 0.34329 0.34758 0.34954 0.35012 Eigenvalues --- 0.35083 0.35189 0.35369 0.35844 0.35949 Eigenvalues --- 0.35978 0.35992 0.36030 0.36092 0.36184 Eigenvalues --- 0.36405 0.36485 0.36616 0.37135 0.38529 Eigenvalues --- 0.39116 0.40085 0.41254 0.42324 0.42917 Eigenvalues --- 0.43258 0.43973 0.46114 0.46341 0.46918 Eigenvalues --- 0.47239 0.47591 0.47696 0.48015 0.48383 Eigenvalues --- 0.48863 0.49394 0.50307 0.52486 0.52811 Eigenvalues --- 0.53497 0.54166 0.54548 0.55911 0.60175 Eigenvalues --- 0.63864 0.67409 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.76510276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51932 0.48068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 -0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 0.00000 -0.00000 2.69659 R33 2.64358 0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R38 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 -0.00000 0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12752 0.00000 -0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 -0.00000 0.00000 -0.00000 1.95799 A9 2.01145 0.00000 -0.00000 0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A13 2.13900 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 -0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 0.00000 1.86748 A24 1.90080 -0.00000 -0.00000 0.00000 -0.00000 1.90079 A25 1.93954 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 0.00000 2.10515 A44 2.24849 -0.00000 -0.00000 0.00000 -0.00000 2.24848 A45 1.98929 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08567 0.00000 -0.00000 0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 0.00000 2.20820 A48 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 0.00000 2.07559 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09875 0.00000 -0.00000 0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 0.00000 2.07602 A54 2.08991 0.00000 -0.00000 0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 0.00000 2.09348 A57 2.09376 -0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 -0.00000 0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 0.00000 2.09453 A60 2.08969 0.00000 -0.00000 0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 0.00000 2.10006 A63 2.10832 -0.00000 -0.00000 0.00000 -0.00000 2.10832 A64 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 -0.00000 0.00000 2.09262 A66 2.10375 -0.00000 -0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 0.00000 2.06831 A73 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0.00001 -0.84945 D7 -2.93284 -0.00000 0.00001 0.00000 0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 0.00000 3.07602 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 -0.00000 0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 -0.00000 0.00000 0.00000 0.08222 D14 -1.34609 -0.00000 -0.00002 -0.00001 -0.00002 -1.34611 D15 2.79848 -0.00000 -0.00002 -0.00001 -0.00003 2.79845 D16 0.75158 -0.00000 -0.00002 -0.00001 -0.00003 0.75156 D17 1.70922 -0.00000 -0.00002 -0.00001 -0.00002 1.70920 D18 -0.42940 -0.00000 -0.00002 -0.00001 -0.00003 -0.42942 D19 -2.47629 -0.00000 -0.00002 -0.00001 -0.00003 -2.47632 D20 -0.00290 -0.00000 -0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.01723 D79 -0.00480 0.00000 -0.00000 0.00000 -0.00000 -0.00480 D80 3.12316 -0.00000 -0.00000 0.00000 -0.00000 3.12316 D81 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D82 -0.00602 -0.00000 0.00000 -0.00000 0.00000 -0.00602 D83 0.00208 0.00000 0.00000 -0.00000 0.00000 0.00208 D84 3.13676 -0.00000 0.00000 -0.00000 0.00000 3.13676 D85 0.00442 -0.00000 -0.00000 -0.00000 -0.00000 0.00442 D86 3.13881 -0.00000 -0.00000 0.00000 -0.00000 3.13881 D87 -3.12371 0.00000 0.00000 -0.00000 0.00000 -3.12371 D88 0.01067 0.00000 0.00000 -0.00000 0.00000 0.01067 D89 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D90 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D91 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D92 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13571 D93 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00137 0.00000 -0.00000 0.00000 -0.00000 -0.00137 D96 -3.14043 0.00000 0.00000 -0.00000 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-0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000033 0.000004 NO Predicted change in Energy=-3.270395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103407 6.707357 2 9 0 -1.696999 11.031347 3.033321 3 9 0 2.321673 9.168294 -0.073681 4 8 0 1.177103 8.315081 4.493229 5 7 0 1.079507 11.286947 4.980477 6 7 0 2.365781 11.070340 5.323361 7 7 0 2.157539 13.025844 4.211448 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577546 4.015327 12.028167 10 6 0 2.968091 12.140440 4.841980 11 6 0 0.976256 12.449062 4.316287 12 6 0 0.046939 10.313919 5.241100 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258355 8.319589 4.396131 15 6 0 -1.263087 7.089971 3.487264 16 6 0 -1.428189 7.895643 5.824562 17 6 0 -2.170588 7.374864 8.072481 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820986 4.525313 11.312749 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209789 6.269723 10.078392 22 6 0 0.686042 5.658894 10.933818 23 6 0 1.889907 5.153186 10.432337 24 6 0 2.181797 5.265567 9.070270 25 6 0 1.276020 5.876141 8.223189 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995443 28 6 0 1.318245 9.627099 0.694054 29 6 0 0.425102 10.532916 0.153628 30 6 0 -0.603147 11.000367 0.960311 31 6 0 -0.697121 10.542554 2.259207 32 1 0 4.028950 12.289680 4.956900 33 1 0 0.036021 12.825308 3.949074 34 1 0 0.990442 7.853037 5.328556 35 1 0 -2.085187 8.975608 4.125583 36 1 0 -2.727385 7.232319 8.982246 37 1 0 -1.128347 6.670699 10.482279 38 1 0 0.463843 5.576369 11.987636 39 1 0 3.111379 4.873687 8.683866 40 1 0 1.495475 5.957893 7.169247 41 1 0 1.937458 8.463524 2.382127 42 1 0 0.535742 10.864240 -0.867927 43 1 0 -1.327371 11.713819 0.596296 44 1 0 -0.907524 10.831622 5.209937 45 1 0 0.199417 9.921298 6.243553 46 1 0 -0.412946 6.452166 3.721827 47 1 0 -2.178842 6.518882 3.627763 48 1 0 -1.198190 7.387809 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382840 3.400844 5.619269 3.013125 0.000000 6 N 6.202818 4.663902 5.722568 3.113443 1.348698 7 N 7.487716 4.497051 5.768012 4.819953 2.185708 8 N 2.551088 5.225524 7.390171 2.792944 4.523879 9 N 9.328286 12.567920 13.213063 9.001405 10.430081 10 C 7.365010 5.124880 5.780591 4.238235 2.077108 11 C 6.296680 3.286672 5.643174 4.142638 1.342506 12 C 3.966939 2.903500 5.893536 2.414940 1.442534 13 C 3.993460 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752913 3.991088 5.463539 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301391 17 C 1.711817 6.243981 9.474005 4.990199 5.952143 18 C 2.538354 6.275262 8.760106 4.096683 5.467548 19 C 8.171469 11.458168 12.306802 7.973114 9.426034 20 C 3.975386 7.547048 9.487655 4.770105 6.243073 21 C 4.688071 8.632374 10.857007 6.107454 7.267982 22 C 6.059508 9.846826 11.668599 6.984099 8.201954 23 C 6.748947 10.107626 11.255395 6.765993 8.246365 24 C 6.284006 9.205109 9.942971 5.590907 7.361960 25 C 4.971932 7.896184 8.987197 4.457669 6.311150 26 C 5.204326 2.363644 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602773 29 C 7.741324 3.611699 2.347519 4.931170 4.929025 30 C 6.834386 2.344107 3.602805 4.781377 4.367516 31 C 5.531729 1.355701 4.055130 3.669497 3.334043 32 H 8.284724 6.170093 6.161542 4.913803 3.115324 33 H 6.208101 2.657115 5.897501 4.684050 2.125844 34 H 4.137665 4.753114 5.717189 0.972676 3.452656 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133304 10.547550 6.047203 6.851758 37 H 4.410328 8.650179 11.382834 6.624787 7.513600 38 H 6.752839 10.705409 12.721196 8.010956 9.060354 39 H 7.106809 9.641884 9.785801 5.757260 7.679420 40 H 4.915329 7.282699 7.965506 3.580330 5.776033 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888820 43 H 7.270611 2.557632 4.499343 5.745425 5.019595 44 H 3.696772 2.323966 6.411785 3.345492 2.051406 45 H 3.625318 3.890269 6.706596 2.568937 2.057891 46 H 4.223604 4.805385 5.409378 2.567833 5.214089 47 H 3.538160 4.576885 6.401149 3.903554 5.931368 48 H 4.648456 3.724713 4.678645 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688505 0.000000 9 N 9.807957 12.012782 7.606753 0.000000 10 C 1.318946 1.355915 6.152877 10.864170 0.000000 11 C 2.201330 1.318749 5.760652 11.720397 2.083028 12 C 2.440485 3.587388 3.289164 9.909679 3.468228 13 C 3.197761 4.419905 2.953627 9.960090 4.223812 14 C 4.643356 5.818185 2.463187 10.008026 5.714939 15 C 5.690631 6.889101 3.133019 10.287478 6.726467 16 C 4.972335 6.463632 1.301575 8.865605 6.189592 17 C 6.464739 8.097767 2.300819 7.744352 7.717051 18 C 5.742080 7.617915 1.376355 6.843682 7.046260 19 C 8.883545 11.096291 6.464996 1.159436 9.994131 20 C 6.221874 8.289711 2.455755 5.377742 7.517189 21 C 7.231169 9.255833 3.729673 4.819526 8.484353 22 C 7.973863 10.081047 4.867853 3.501387 9.183064 23 C 7.832037 10.037421 5.070811 2.586412 9.013118 24 C 6.911481 9.155907 4.228662 3.501482 8.109289 25 C 6.047833 8.245568 2.849226 4.820530 7.316906 26 C 3.619710 4.165590 4.409662 11.309558 4.257380 27 C 3.999032 4.543958 5.166956 11.523273 4.468945 28 C 4.960923 4.962655 6.509670 12.847512 5.122906 29 C 5.548081 5.067734 7.178359 13.907608 5.570599 30 C 5.277844 4.721635 6.658254 13.739229 5.396375 31 C 4.364512 4.257588 5.336223 12.502402 4.760014 32 H 2.094568 2.144718 6.883988 10.893645 1.077452 33 H 3.224338 2.147066 6.088761 12.467154 3.140598 34 H 3.498946 5.419223 1.960036 8.142845 4.746544 35 H 5.062973 5.866218 3.314875 10.914293 6.005415 36 H 7.352427 8.954771 3.340584 7.705766 8.583117 37 H 7.627595 9.513581 4.076032 5.620160 8.860691 38 H 8.843848 10.901027 5.825756 3.483337 10.020912 39 H 7.088541 9.347191 4.861746 3.484027 8.221089 40 H 5.504711 7.690437 2.492036 5.631846 6.768209 41 H 3.953455 4.920326 4.918828 10.748137 4.542333 42 H 6.459379 5.753505 8.246826 14.915410 6.336249 43 H 6.033124 5.189926 7.413489 14.629172 6.054654 44 H 3.283957 3.899512 3.763493 10.633249 4.107162 45 H 2.619195 4.195461 2.695967 8.930510 3.815042 46 H 5.622612 7.075334 2.924509 9.531920 6.711379 47 H 6.651648 7.841265 3.442868 10.486686 7.717976 48 H 5.879069 6.795458 4.132723 11.228098 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054014 4.644587 4.772102 3.903873 4.682835 18 C 6.703062 4.263565 4.238173 3.656466 4.325929 19 C 10.730299 8.835623 8.880661 8.881282 9.192135 20 C 7.544530 5.242676 5.249535 4.912655 5.438140 21 C 8.531869 6.310375 6.508829 6.131030 6.724969 22 C 9.485901 7.381378 7.567710 7.321292 7.829320 23 C 9.564028 7.548420 7.584618 7.508225 7.869342 24 C 8.698062 6.686256 6.540795 6.558145 6.809231 25 C 7.652257 5.486107 5.286616 5.199987 5.509032 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024059 3.636015 2.525889 3.554996 3.567797 28 C 4.604455 4.771118 3.793533 4.696150 4.571905 29 C 4.615530 5.106206 4.334308 5.072640 5.081041 30 C 3.981935 4.383945 3.832051 4.406896 4.702362 31 C 3.265967 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635638 7.563231 33 H 1.077240 2.824274 3.703234 4.709223 5.898733 34 H 4.706202 2.637004 1.919493 2.478744 3.008491 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918493 5.584739 5.821831 4.936867 5.688520 37 H 8.708518 6.490324 6.815714 6.306896 7.008864 38 H 10.312424 8.254329 8.534763 8.253616 8.805090 39 H 9.001156 7.130186 6.869208 7.025203 7.145106 40 H 7.109447 4.979053 4.551613 4.566329 4.737960 41 H 4.533144 3.895093 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037266 43 H 4.436847 5.042088 4.676264 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184337 4.175263 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722556 10.257516 6.734459 27 C 4.827998 7.187680 6.529846 10.533353 7.362482 28 C 6.071487 8.466742 7.874491 11.876158 8.738691 29 C 6.522990 8.911742 8.507680 12.897967 9.517530 30 C 5.829318 8.135362 7.910536 12.681640 9.046931 31 C 4.500262 6.782295 6.560242 11.425887 7.714578 32 H 7.059799 8.502737 7.734128 10.106503 8.040417 33 H 5.473844 7.181849 7.017167 11.439828 8.010370 34 H 2.469335 4.213061 3.202406 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102208 6.268093 9.800313 6.919761 42 H 7.580172 9.971503 9.579681 13.920245 10.585972 43 H 6.474828 8.685096 8.601758 13.554552 9.808966 44 H 3.044475 4.662475 4.599494 9.534969 5.743868 45 H 2.632097 3.930170 3.455486 7.854046 4.314692 46 H 2.745149 4.782141 4.140270 8.473086 5.014243 47 H 2.699051 4.526399 4.395800 9.382516 5.560965 48 H 3.427902 5.713553 5.374891 10.150496 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.999000 7.884244 6.673713 27 C 8.706291 9.618487 9.368545 8.137973 7.045780 28 C 10.083286 10.999959 10.732048 9.483126 8.411857 29 C 10.820298 11.833709 11.693545 10.504163 9.355610 30 C 10.279743 11.387018 11.407196 10.315778 9.085062 31 C 8.923801 10.050480 10.126107 9.084346 7.825457 32 H 8.968638 9.532360 9.245835 8.346852 7.705890 33 H 8.978010 10.028293 10.214257 9.379802 8.252065 34 H 5.148629 6.027095 5.843527 4.702632 3.516898 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704394 7.417404 6.422620 42 H 11.894844 12.899589 12.733651 11.524860 10.396035 43 H 10.990784 12.148264 12.253183 11.211711 9.951162 44 H 6.708175 7.877777 8.206321 7.444934 6.197124 45 H 5.311068 6.356373 6.567995 5.796205 4.630478 46 H 6.362427 7.338247 7.212588 6.061893 4.842176 47 H 6.749063 7.894654 8.045002 7.085679 5.785078 48 H 7.780552 8.868223 8.852717 7.736811 6.467268 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137105 5.136012 5.710439 6.256626 6.252310 33 H 3.395672 4.310119 4.740021 4.451051 3.559726 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234971 8.256368 9.528705 9.938642 9.113837 37 H 8.326475 9.154198 10.513585 11.136021 10.473287 38 H 10.034382 10.646056 12.028442 12.830145 12.335320 39 H 8.099970 8.171423 9.468228 10.583379 10.535047 40 H 5.844657 6.096432 7.444636 8.443663 8.269319 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360038 3.611561 4.716421 5.485151 5.324310 47 H 3.995879 4.610888 5.522435 5.912919 5.448103 48 H 2.664136 3.038784 3.795158 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715396 0.000000 33 H 2.933277 4.152841 0.000000 34 H 4.416138 5.390219 5.247606 0.000000 35 H 2.804533 7.004059 4.398963 3.488095 0.000000 36 H 7.763947 9.350314 8.015657 5.249474 5.199871 37 H 9.099238 9.418093 9.050842 5.696319 6.829036 38 H 10.984223 10.354216 10.832758 7.057186 8.936681 39 H 9.376405 8.350399 9.752146 4.963165 8.037910 40 H 7.066476 7.169693 7.724047 2.689753 5.584947 41 H 3.358345 5.063918 5.009585 3.154517 4.414017 42 H 3.376744 6.939957 5.224846 6.904383 5.947381 43 H 2.129402 6.930849 3.786208 6.532395 4.530778 44 H 2.972311 5.153516 2.540637 3.533880 2.451021 45 H 4.130950 4.682951 3.704674 2.395964 3.255695 46 H 4.353307 7.438576 6.392977 2.552158 3.054041 47 H 4.500931 8.579359 6.691777 3.836278 2.508405 48 H 3.199533 7.594377 5.775816 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844537 10.137702 7.346899 5.421259 42 H 10.993851 12.214015 13.900801 11.565353 9.465173 43 H 9.610830 11.099790 13.062901 11.484716 9.181657 44 H 5.522426 6.720092 8.685363 7.982277 5.776377 45 H 4.826719 5.504194 7.207137 6.317675 4.271446 46 H 5.799766 6.801711 8.358192 6.287630 3.971282 47 H 5.429584 6.936207 8.818140 7.500485 5.133948 48 H 6.718150 8.072201 9.856833 7.990643 5.625348 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371165 6.436788 6.187900 4.651743 4.332316 47 H 4.719870 6.816329 6.074716 4.766472 4.906619 48 H 3.315581 5.103889 4.705186 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840107248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441576462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3229 2972. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 0.000005859 0.000002329 2 9 0.000002997 0.000004392 0.000002047 3 9 -0.000002888 -0.000002576 -0.000001362 4 8 -0.000001146 -0.000001385 -0.000000665 5 7 0.000004828 -0.000001182 -0.000000007 6 7 0.000004773 -0.000003926 -0.000000999 7 7 0.000007490 -0.000003256 -0.000000358 8 7 -0.000001410 0.000001313 0.000000331 9 7 -0.000003767 -0.000007559 -0.000003467 10 6 0.000006497 -0.000004843 -0.000001164 11 6 0.000006727 -0.000000923 0.000000426 12 6 0.000003254 0.000000595 0.000000607 13 6 0.000000276 0.000000738 0.000000247 14 6 -0.000001189 0.000003273 0.000001154 15 6 -0.000004206 0.000003504 0.000000888 16 6 -0.000001060 0.000003352 0.000001077 17 6 -0.000000280 0.000004211 0.000001585 18 6 -0.000001140 0.000001769 0.000000708 19 6 -0.000002965 -0.000006231 -0.000002450 20 6 -0.000001646 -0.000000216 -0.000000215 21 6 -0.000000884 0.000000040 -0.000000184 22 6 -0.000001575 -0.000001788 -0.000000845 23 6 -0.000002799 -0.000003994 -0.000001986 24 6 -0.000003469 -0.000004288 -0.000002277 25 6 -0.000003052 -0.000002352 -0.000001289 26 6 0.000000135 0.000000875 0.000000274 27 6 -0.000001432 -0.000000909 -0.000000438 28 6 -0.000001370 -0.000000906 -0.000000445 29 6 -0.000000165 0.000001038 0.000000336 30 6 0.000001314 0.000002792 0.000001305 31 6 0.000001509 0.000002613 0.000001261 32 1 0.000006814 -0.000006934 -0.000001936 33 1 0.000007112 0.000000871 0.000001208 34 1 -0.000001365 -0.000001217 -0.000000640 35 1 -0.000000114 0.000004894 0.000001913 36 1 0.000000182 0.000005050 0.000001978 37 1 0.000000238 0.000001668 0.000000683 38 1 -0.000000738 -0.000001703 -0.000000702 39 1 -0.000004513 -0.000006006 -0.000002853 40 1 -0.000003604 -0.000002583 -0.000001427 41 1 -0.000002413 -0.000002376 -0.000001216 42 1 -0.000000244 0.000001011 0.000000333 43 1 0.000002462 0.000004239 0.000001932 44 1 0.000004204 0.000002432 0.000001433 45 1 0.000003250 0.000000072 0.000000436 46 1 -0.000005237 0.000001794 0.000000101 47 1 -0.000005187 0.000005186 0.000001432 48 1 -0.000004411 0.000003577 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007559 RMS 0.000002882 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 0.000000045 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= -1.12D-10 DEPred=-3.27D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00145 0.00243 0.00324 0.00375 0.00695 Eigenvalues --- 0.00846 0.01136 0.01329 0.01684 0.01781 Eigenvalues --- 0.01837 0.01892 0.01941 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02244 Eigenvalues --- 0.02251 0.02256 0.02270 0.02274 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02323 0.02562 Eigenvalues --- 0.02596 0.02669 0.03360 0.03848 0.04693 Eigenvalues --- 0.04844 0.04984 0.05402 0.05455 0.05616 Eigenvalues --- 0.05697 0.05970 0.05993 0.06601 0.06955 Eigenvalues --- 0.07549 0.08341 0.08506 0.09623 0.12752 Eigenvalues --- 0.15554 0.15614 0.15748 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16020 Eigenvalues --- 0.16054 0.16072 0.16151 0.16427 0.17014 Eigenvalues --- 0.19144 0.19436 0.20685 0.22055 0.22238 Eigenvalues --- 0.22800 0.22956 0.23084 0.23601 0.24014 Eigenvalues --- 0.24177 0.24607 0.24965 0.25002 0.25112 Eigenvalues --- 0.25129 0.25689 0.25826 0.26248 0.26376 Eigenvalues --- 0.29528 0.30066 0.30483 0.31319 0.32757 Eigenvalues --- 0.33781 0.34292 0.34765 0.34956 0.35015 Eigenvalues --- 0.35088 0.35202 0.35375 0.35847 0.35949 Eigenvalues --- 0.35982 0.35993 0.36029 0.36096 0.36196 Eigenvalues --- 0.36407 0.36486 0.36622 0.37146 0.38525 Eigenvalues --- 0.39140 0.40124 0.41340 0.42341 0.42920 Eigenvalues --- 0.43273 0.43954 0.46114 0.46346 0.46916 Eigenvalues --- 0.47252 0.47595 0.47722 0.48028 0.48437 Eigenvalues --- 0.48867 0.49450 0.50311 0.52482 0.52872 Eigenvalues --- 0.53542 0.54165 0.54567 0.55899 0.60181 Eigenvalues --- 0.63827 0.67345 1.28788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.79486064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61085 0.38915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 -0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 -0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 -0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 -0.00000 0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 -0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 -0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 0.00000 2.13899 A14 2.21677 0.00000 -0.00000 0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 -0.00000 0.00000 -0.00000 1.87789 A17 1.88572 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 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.477852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103395 6.707351 2 9 0 -1.696992 11.031351 3.033331 3 9 0 2.321667 9.168297 -0.073687 4 8 0 1.177103 8.315069 4.493223 5 7 0 1.079514 11.286940 4.980475 6 7 0 2.365793 11.070327 5.323336 7 7 0 2.157535 13.025845 4.211450 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577546 4.015345 12.028180 10 6 0 2.968096 12.140432 4.841958 11 6 0 0.976253 12.449063 4.316300 12 6 0 0.046948 10.313910 5.241102 13 6 0 0.063436 9.133605 4.239868 14 6 0 -1.258355 8.319587 4.396129 15 6 0 -1.263093 7.089971 3.487260 16 6 0 -1.428190 7.895639 5.824560 17 6 0 -2.170593 7.374853 8.072476 18 6 0 -0.877312 7.027769 7.795506 19 6 0 2.820986 4.525327 11.312759 20 6 0 0.069019 6.385150 8.712404 21 6 0 -0.209797 6.269717 10.078391 22 6 0 0.686035 5.658893 10.933819 23 6 0 1.889906 5.153195 10.432343 24 6 0 2.181802 5.265582 9.070278 25 6 0 1.276025 5.876151 8.223194 26 6 0 0.193141 9.629452 2.812231 27 6 0 1.221565 9.170867 1.995439 28 6 0 1.318243 9.627103 0.694052 29 6 0 0.425101 10.532926 0.153632 30 6 0 -0.603144 11.000377 0.960319 31 6 0 -0.697117 10.542559 2.259213 32 1 0 4.028957 12.289669 4.956863 33 1 0 0.036014 12.825315 3.949106 34 1 0 0.990443 7.853027 5.328550 35 1 0 -2.085186 8.975609 4.125583 36 1 0 -2.727391 7.232306 8.982240 37 1 0 -1.128360 6.670685 10.482275 38 1 0 0.463831 5.576363 11.987636 39 1 0 3.111389 4.873711 8.683877 40 1 0 1.495484 5.957908 7.169254 41 1 0 1.937454 8.463519 2.382119 42 1 0 0.535740 10.864253 -0.867923 43 1 0 -1.327366 11.713834 0.596308 44 1 0 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6.243978 9.474007 4.990203 5.952150 18 C 2.538354 6.275258 8.760110 4.096686 5.467549 19 C 8.171469 11.458159 12.306813 7.973116 9.426025 20 C 3.975386 7.547042 9.487662 4.770107 6.243071 21 C 4.688070 8.632368 10.857014 6.107459 7.267984 22 C 6.059507 9.846819 11.668608 6.984104 8.201954 23 C 6.748947 10.107618 11.255405 6.765995 8.246358 24 C 6.284007 9.205100 9.942980 5.590906 7.361948 25 C 4.971933 7.896176 8.987204 4.457667 6.311139 26 C 5.204327 2.363643 3.615496 2.349790 2.869530 27 C 6.352256 3.613391 2.343398 2.640699 3.661746 28 C 7.503185 4.066421 1.344167 4.021822 4.602768 29 C 7.741324 3.611699 2.347519 4.931171 4.929017 30 C 6.834386 2.344108 3.602805 4.781377 4.367507 31 C 5.531729 1.355701 4.055130 3.669497 3.334035 32 H 8.284741 6.170076 6.161513 4.913806 3.115324 33 H 6.208096 2.657115 5.897529 4.684065 2.125844 34 H 4.137670 4.753113 5.717190 0.972675 3.452658 35 H 2.845102 2.360039 6.090267 3.348731 4.011036 36 H 2.442263 7.133301 10.547552 6.047208 6.851766 37 H 4.410327 8.650175 11.382841 6.624794 7.513608 38 H 6.752838 10.705403 12.721206 8.010962 9.060357 39 H 7.106810 9.641875 9.785810 5.757256 7.679402 40 H 4.915330 7.282691 7.965511 3.580324 5.776016 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765270 4.498088 2.587781 5.970893 5.888812 43 H 7.270611 2.557633 4.499343 5.745425 5.019585 44 H 3.696774 2.323969 6.411788 3.345492 2.051405 45 H 3.625334 3.890270 6.706593 2.568935 2.057892 46 H 4.223598 4.805387 5.409383 2.567832 5.214091 47 H 3.538152 4.576885 6.401151 3.903553 5.931367 48 H 4.648451 3.724716 4.678645 3.272331 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688504 0.000000 9 N 9.807958 12.012776 7.606754 0.000000 10 C 1.318946 1.355915 6.152880 10.864172 0.000000 11 C 2.201330 1.318749 5.760647 11.720384 2.083028 12 C 2.440485 3.587388 3.289158 9.909665 3.468228 13 C 3.197755 4.419908 2.953626 9.960088 4.223810 14 C 4.643353 5.818185 2.463187 10.008028 5.714937 15 C 5.690625 6.889103 3.133024 10.287489 6.726464 16 C 4.972341 6.463633 1.301575 8.865606 6.189596 17 C 6.464758 8.097773 2.300819 7.744352 7.717066 18 C 5.742092 7.617917 1.376355 6.843682 7.046270 19 C 8.883547 11.096286 6.464997 1.159436 9.994134 20 C 6.221883 8.289711 2.455756 5.377742 7.517198 21 C 7.231187 9.255837 3.729673 4.819526 8.484370 22 C 7.973878 10.081049 4.867854 3.501387 9.183078 23 C 7.832042 10.037417 5.070811 2.586412 9.013122 24 C 6.911475 9.155898 4.228662 3.501482 8.109285 25 C 6.047829 8.245561 2.849227 4.820531 7.316903 26 C 3.619694 4.165590 4.409662 11.309558 4.257368 27 C 3.999013 4.543963 5.166958 11.523278 4.468932 28 C 4.960900 4.962655 6.509672 12.847518 5.122886 29 C 5.548056 5.067727 7.178360 13.907611 5.570575 30 C 5.277821 4.721623 6.658253 13.739228 5.396351 31 C 4.364494 4.257579 5.336222 12.502399 4.759996 32 H 2.094568 2.144718 6.883995 10.893655 1.077452 33 H 3.224338 2.147066 6.088753 12.467134 3.140598 34 H 3.498948 5.419231 1.960037 8.142846 4.746549 35 H 5.062969 5.866213 3.314875 10.914292 6.005410 36 H 7.352449 8.954777 3.340584 7.705765 8.583135 37 H 7.627621 9.513590 4.076032 5.620160 8.860714 38 H 8.843868 10.901032 5.825757 3.483337 10.020931 39 H 7.088527 9.347178 4.861747 3.484028 8.221077 40 H 5.504696 7.690425 2.492037 5.631846 6.768197 41 H 3.953439 4.920336 4.918832 10.748145 4.542326 42 H 6.459353 5.753496 8.246827 14.915414 6.336223 43 H 6.033101 5.189909 7.413487 14.629169 6.054628 44 H 3.283958 3.899511 3.763481 10.633229 4.107162 45 H 2.619200 4.195461 2.695960 8.930492 3.815045 46 H 5.622608 7.075341 2.924514 9.531934 6.711379 47 H 6.651645 7.841266 3.442874 10.486701 7.717974 48 H 5.879059 6.795459 4.132726 11.228109 6.760456 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867013 3.896916 2.550007 1.529059 0.000000 16 C 5.365619 2.892143 2.503749 1.499663 2.477767 17 C 7.054013 4.644591 4.772104 3.903873 4.682833 18 C 6.703059 4.263561 4.238173 3.656467 4.325931 19 C 10.730287 8.835609 8.880658 8.881284 9.192145 20 C 7.544524 5.242669 5.249534 4.912656 5.438145 21 C 8.531865 6.310371 6.508829 6.131031 6.724973 22 C 9.485895 7.381371 7.567710 7.321293 7.829325 23 C 9.564018 7.548407 7.584616 7.508226 7.869351 24 C 8.698049 6.686240 6.540790 6.558147 6.809243 25 C 7.652245 5.486092 5.286612 5.199989 5.509043 26 C 3.290243 2.527701 1.516850 2.516212 3.004204 27 C 4.024071 3.636015 2.525889 3.554996 3.567798 28 C 4.604465 4.771117 3.793533 4.696151 4.571908 29 C 4.615535 5.106204 4.334308 5.072641 5.081044 30 C 3.981934 4.383944 3.832050 4.406896 4.702365 31 C 3.265966 3.081814 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118611 6.635635 7.563226 33 H 1.077240 2.824275 3.703244 4.709225 5.898741 34 H 4.706209 2.637001 1.919492 2.478746 3.008492 35 H 4.633968 2.753439 2.157452 1.089591 2.153816 36 H 7.918493 5.584743 5.821834 4.936867 5.688518 37 H 8.708518 6.490326 6.815717 6.306896 7.008865 38 H 10.312419 8.254324 8.534764 8.253617 8.805094 39 H 9.001139 7.130166 6.869202 7.025206 7.145120 40 H 7.109433 4.979034 4.551606 4.566331 4.737973 41 H 4.533159 3.895093 2.722534 3.780232 3.653966 42 H 5.438919 6.153209 5.413662 6.115910 6.037269 43 H 4.436842 5.042087 4.676263 5.095519 5.453608 44 H 2.638813 1.086272 2.183353 2.663768 4.134485 45 H 3.272218 1.087342 2.157241 2.846676 4.213369 46 H 6.184345 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684250 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763892 2.446750 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709049 1.398310 26 C 3.835224 6.191981 5.722556 10.257516 6.734459 27 C 4.827999 7.187683 6.529849 10.533358 7.362486 28 C 6.071488 8.466743 7.874493 11.876165 8.738694 29 C 6.522990 8.911742 8.507681 12.897970 9.517532 30 C 5.829317 8.135361 7.910535 12.681639 9.046930 31 C 4.500261 6.782294 6.560240 11.425884 7.714576 32 H 7.059806 8.502758 7.734142 10.106513 8.040432 33 H 5.473840 7.181840 7.017157 11.439810 8.010356 34 H 2.469337 4.213066 3.202409 7.087681 3.801861 35 H 2.117664 4.260009 4.326820 9.773998 5.691221 36 H 3.478344 1.076110 2.207479 6.598753 2.934347 37 H 4.825424 2.718314 2.721996 4.570514 2.155850 38 H 6.851445 5.050073 4.634566 2.667642 3.396640 39 H 6.157559 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847726 7.102211 6.268097 9.800322 6.919767 42 H 7.580173 9.971504 9.579683 13.920249 10.585974 43 H 6.474828 8.685095 8.601756 13.554548 9.808963 44 H 3.044469 4.662470 4.599483 9.534950 5.743853 45 H 2.632101 3.930179 3.455485 7.854028 4.314683 46 H 2.745149 4.782139 4.140273 8.473098 5.014250 47 H 2.699052 4.526397 4.395803 9.382530 5.560973 48 H 3.427901 5.713552 5.374893 10.150506 6.474985 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053644 8.998999 7.884242 6.673711 27 C 8.706295 9.618493 9.368549 8.137976 7.045783 28 C 10.083291 10.999964 10.732053 9.483130 8.411861 29 C 10.820300 11.833712 11.693548 10.504165 9.355611 30 C 10.279742 11.387017 11.407194 10.315776 9.085061 31 C 8.923800 10.050477 10.126104 9.084342 7.825453 32 H 8.968663 9.532383 9.245847 8.346853 7.705892 33 H 8.977996 10.028277 10.214240 9.379785 8.252050 34 H 5.148634 6.027099 5.843529 4.702630 3.516896 35 H 6.802562 8.064264 8.377794 7.511424 6.139608 36 H 2.909709 4.235064 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285895 9.086449 8.704402 7.417410 6.422625 42 H 11.894846 12.899592 12.733654 11.524863 10.396037 43 H 10.990781 12.148260 12.253179 11.211707 9.951159 44 H 6.708163 7.877762 8.206303 7.444913 6.197104 45 H 5.311065 6.356365 6.567979 5.796183 4.630458 46 H 6.362432 7.338254 7.212599 6.061907 4.842189 47 H 6.749068 7.894662 8.045015 7.085695 5.785093 48 H 7.780555 8.868229 8.852726 7.736821 6.467278 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137090 5.135992 5.710411 6.256593 6.252280 33 H 3.395691 4.310143 4.740047 4.451074 3.559743 34 H 3.181703 3.591623 4.973266 5.855019 5.614871 35 H 2.709830 3.938304 4.876800 4.950068 4.039187 36 H 7.234972 8.256371 9.528707 9.938643 9.113836 37 H 8.326478 9.154203 10.513590 11.136023 10.473286 38 H 10.034384 10.646062 12.028448 12.830148 12.335319 39 H 8.099967 8.171426 9.468232 10.583381 10.535044 40 H 5.844654 6.096433 7.444639 8.443664 8.269317 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899255 4.198109 5.176693 5.237500 4.263856 45 H 3.443715 4.433323 5.668795 6.124718 5.451709 46 H 3.360040 3.611565 4.716426 5.485156 5.324314 47 H 3.995879 4.610889 5.522436 5.912921 5.448105 48 H 2.664136 3.038784 3.795160 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715374 0.000000 33 H 2.933291 4.152841 0.000000 34 H 4.416138 5.390225 5.247613 0.000000 35 H 2.804532 7.004053 4.398961 3.488095 0.000000 36 H 7.763947 9.350338 8.015646 5.249479 5.199870 37 H 9.099237 9.418125 9.050830 5.696326 6.829035 38 H 10.984222 10.354244 10.832742 7.057191 8.936680 39 H 9.376400 8.350390 9.752128 4.963160 8.037911 40 H 7.066472 7.169684 7.724033 2.689746 5.584948 41 H 3.358345 5.063904 5.009610 3.154519 4.414016 42 H 3.376745 6.939921 5.224869 6.904384 5.947380 43 H 2.129402 6.930817 3.786218 6.532395 4.530778 44 H 2.972314 5.153517 2.540633 3.533876 2.451021 45 H 4.130950 4.682955 3.704669 2.395959 3.255700 46 H 4.353310 7.438574 6.392988 2.552160 3.054041 47 H 4.500932 8.579356 6.691781 3.836280 2.508405 48 H 3.199536 7.594366 5.775829 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263277 0.000000 38 H 4.685985 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175467 8.844546 10.137712 7.346904 5.421262 42 H 10.993851 12.214017 13.900804 11.565356 9.465175 43 H 9.610828 11.099788 13.062898 11.484712 9.181654 44 H 5.522422 6.720084 8.685350 7.982254 5.776355 45 H 4.826730 5.504199 7.207132 6.317649 4.271421 46 H 5.799763 6.801712 8.358198 6.287647 3.971299 47 H 5.429580 6.936207 8.818145 7.500505 5.133967 48 H 6.718148 8.072201 9.856837 7.990656 5.625360 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246964 4.715958 0.000000 45 H 4.478445 7.181600 6.118474 1.767023 0.000000 46 H 3.371168 6.436794 6.187905 4.651741 4.332316 47 H 4.719870 6.816331 6.074718 4.766469 4.906622 48 H 3.315579 5.103892 4.705191 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841856245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443325418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000009 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3461. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3444 3303. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000089 0.000005914 0.000002307 2 9 0.000002947 0.000004390 0.000002085 3 9 -0.000002908 -0.000002571 -0.000001321 4 8 -0.000001091 -0.000001417 -0.000000697 5 7 0.000004860 -0.000001454 0.000000138 6 7 0.000004698 -0.000003754 -0.000000969 7 7 0.000007781 -0.000003171 -0.000000417 8 7 -0.000001554 0.000001301 0.000000351 9 7 -0.000003631 -0.000007673 -0.000003349 10 6 0.000006433 -0.000004871 -0.000001127 11 6 0.000006601 -0.000001028 0.000000357 12 6 0.000003269 0.000000646 0.000000621 13 6 0.000000200 0.000000846 0.000000389 14 6 -0.000001173 0.000003260 0.000001117 15 6 -0.000004214 0.000003459 0.000000852 16 6 -0.000000845 0.000003291 0.000001252 17 6 -0.000000217 0.000004217 0.000001649 18 6 -0.000001070 0.000001832 0.000000465 19 6 -0.000003475 -0.000005868 -0.000002928 20 6 -0.000001661 -0.000000205 -0.000000315 21 6 -0.000000826 0.000000018 -0.000000013 22 6 -0.000001248 -0.000001928 -0.000000893 23 6 -0.000002687 -0.000004080 -0.000001851 24 6 -0.000003541 -0.000004329 -0.000001977 25 6 -0.000002950 -0.000002435 -0.000001277 26 6 0.000000107 0.000000812 0.000000397 27 6 -0.000001336 -0.000000933 -0.000000541 28 6 -0.000001475 -0.000000771 -0.000000566 29 6 -0.000000117 0.000000956 0.000000417 30 6 0.000001384 0.000002759 0.000001228 31 6 0.000001498 0.000002672 0.000001163 32 1 0.000006794 -0.000006931 -0.000001924 33 1 0.000007031 0.000000931 0.000001136 34 1 -0.000001382 -0.000001229 -0.000000637 35 1 -0.000000128 0.000004898 0.000001900 36 1 0.000000147 0.000005052 0.000002011 37 1 0.000000197 0.000001706 0.000000686 38 1 -0.000000752 -0.000001657 -0.000000780 39 1 -0.000004583 -0.000006001 -0.000002874 40 1 -0.000003628 -0.000002595 -0.000001430 41 1 -0.000002393 -0.000002393 -0.000001187 42 1 -0.000000256 0.000000995 0.000000382 43 1 0.000002452 0.000004231 0.000001936 44 1 0.000004247 0.000002430 0.000001443 45 1 0.000003236 0.000000096 0.000000361 46 1 -0.000005242 0.000001806 0.000000104 47 1 -0.000005178 0.000005200 0.000001434 48 1 -0.000004410 0.000003576 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007781 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000039 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= 9.60D-11 DEPred=-9.48D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00205 0.00239 0.00300 0.00354 0.00692 Eigenvalues --- 0.00848 0.01129 0.01329 0.01683 0.01774 Eigenvalues --- 0.01832 0.01885 0.01940 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02234 0.02243 Eigenvalues --- 0.02250 0.02256 0.02270 0.02274 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02323 0.02558 Eigenvalues --- 0.02585 0.02653 0.03360 0.03814 0.04694 Eigenvalues --- 0.04837 0.04974 0.05399 0.05451 0.05614 Eigenvalues --- 0.05696 0.05954 0.05971 0.06586 0.06876 Eigenvalues --- 0.07532 0.08298 0.08475 0.09616 0.12731 Eigenvalues --- 0.15496 0.15542 0.15736 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16047 0.16072 0.16152 0.16399 0.17016 Eigenvalues --- 0.19133 0.19432 0.20733 0.22056 0.22238 Eigenvalues --- 0.22761 0.22939 0.23080 0.23597 0.24017 Eigenvalues --- 0.24179 0.24615 0.24965 0.25001 0.25098 Eigenvalues --- 0.25131 0.25691 0.25812 0.26215 0.26313 Eigenvalues --- 0.29473 0.30067 0.30473 0.31295 0.32741 Eigenvalues --- 0.33761 0.34313 0.34762 0.34954 0.35011 Eigenvalues --- 0.35083 0.35181 0.35375 0.35845 0.35949 Eigenvalues --- 0.35982 0.35992 0.36030 0.36094 0.36182 Eigenvalues --- 0.36403 0.36485 0.36612 0.37155 0.38527 Eigenvalues --- 0.39125 0.40092 0.41243 0.42352 0.42916 Eigenvalues --- 0.43266 0.43969 0.46113 0.46348 0.46911 Eigenvalues --- 0.47241 0.47586 0.47692 0.48014 0.48392 Eigenvalues --- 0.48863 0.49389 0.50327 0.52436 0.52797 Eigenvalues --- 0.53496 0.54172 0.54568 0.55897 0.60177 Eigenvalues --- 0.63830 0.67448 1.28732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.67999095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04949014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.652903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103428 6.707364 2 9 0 -1.697011 11.031334 3.033307 3 9 0 2.321689 9.168301 -0.073671 4 8 0 1.177105 8.315095 4.493238 5 7 0 1.079492 11.286957 4.980482 6 7 0 2.365760 11.070360 5.323393 7 7 0 2.157531 13.025849 4.211453 8 7 0 -0.480709 7.326355 6.511797 9 7 0 3.577541 4.015296 12.028151 10 6 0 2.968074 12.140457 4.842011 11 6 0 0.976248 12.449064 4.316276 12 6 0 0.046924 10.313927 5.241097 13 6 0 0.063431 9.133617 4.239871 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263072 7.089964 3.487267 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170578 7.374885 8.072488 18 6 0 -0.877304 7.027781 7.795509 19 6 0 2.820984 4.525289 11.312735 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209766 6.269757 10.078397 22 6 0 0.686063 5.658920 10.933819 23 6 0 1.889906 5.153171 10.432327 24 6 0 2.181777 5.265520 9.070253 25 6 0 1.276002 5.876102 8.223176 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221574 9.170875 1.995449 28 6 0 1.318254 9.627101 0.694058 29 6 0 0.425106 10.532909 0.153625 30 6 0 -0.603150 11.000355 0.960302 31 6 0 -0.697126 10.542546 2.259200 32 1 0 4.028931 12.289704 4.956950 33 1 0 0.036019 12.825300 3.949040 34 1 0 0.990443 7.853048 5.328563 35 1 0 -2.085189 8.975598 4.125576 36 1 0 -2.727371 7.232349 8.982257 37 1 0 -1.128306 6.670767 10.482291 38 1 0 0.463880 5.576421 11.987643 39 1 0 3.111342 4.873608 8.683842 40 1 0 1.495441 5.957829 7.169229 41 1 0 1.937469 8.463538 2.382139 42 1 0 0.535747 10.864229 -0.867931 43 1 0 -1.327378 11.713800 0.596281 44 1 0 -0.907540 10.831627 5.209924 45 1 0 0.199394 9.921309 6.243553 46 1 0 -0.412928 6.452166 3.721837 47 1 0 -2.178825 6.518870 3.627763 48 1 0 -1.198172 7.387799 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382815 3.400853 5.619272 3.013121 0.000000 6 N 6.202787 4.663917 5.722593 3.113446 1.348698 7 N 7.487695 4.497066 5.768007 4.819942 2.185708 8 N 2.551088 5.225529 7.390168 2.792944 4.523883 9 N 9.328285 12.567931 13.213050 9.001404 10.430097 10 C 7.364981 5.124898 5.780610 4.238231 2.077108 11 C 6.296663 3.286682 5.643159 4.142626 1.342506 12 C 3.966917 2.903501 5.893536 2.414940 1.442534 13 C 3.993451 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822602 15 C 3.752927 3.991088 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104250 2.955658 4.301387 17 C 1.711817 6.243976 9.474002 4.990192 5.952123 18 C 2.538353 6.275263 8.760101 4.096678 5.467541 19 C 8.171468 11.458178 12.306791 7.973112 9.426048 20 C 3.975386 7.547053 9.487649 4.770101 6.243073 21 C 4.688072 8.632370 10.856993 6.107440 7.267958 22 C 6.059509 9.846825 11.668584 6.984087 8.201938 23 C 6.748947 10.107634 11.255385 6.765991 8.246376 24 C 6.284005 9.205125 9.942968 5.590917 7.361995 25 C 4.971930 7.896200 8.987197 4.457680 6.311183 26 C 5.204320 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640698 3.661751 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741321 3.611699 2.347519 4.931170 4.929032 30 C 6.834381 2.344107 3.602805 4.781377 4.367525 31 C 5.531722 1.355701 4.055129 3.669497 3.334052 32 H 8.284693 6.170114 6.161573 4.913802 3.115324 33 H 6.208092 2.657117 5.897468 4.684034 2.125843 34 H 4.137659 4.753115 5.717187 0.972676 3.452654 35 H 2.845103 2.360040 6.090269 3.348731 4.011041 36 H 2.442264 7.133298 10.547547 6.047195 6.851734 37 H 4.410330 8.650164 11.382815 6.624764 7.513553 38 H 6.752841 10.705403 12.721176 8.010938 9.060325 39 H 7.106807 9.641908 9.785804 5.757279 7.679474 40 H 4.915325 7.282723 7.965514 3.580359 5.776091 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970892 5.888828 43 H 7.270606 2.557632 4.499343 5.745425 5.019606 44 H 3.696755 2.323964 6.411782 3.345492 2.051406 45 H 3.625287 3.890268 6.706598 2.568938 2.057890 46 H 4.223615 4.805385 5.409381 2.567835 5.214088 47 H 3.538183 4.576883 6.401150 3.903555 5.931368 48 H 4.648468 3.724712 4.678644 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688507 0.000000 9 N 9.807962 12.012796 7.606752 0.000000 10 C 1.318946 1.355915 6.152875 10.864174 0.000000 11 C 2.201330 1.318749 5.760658 11.720417 2.083029 12 C 2.440485 3.587388 3.289173 9.909698 3.468228 13 C 3.197767 4.419902 2.953630 9.960094 4.223815 14 C 4.643359 5.818186 2.463185 10.008023 5.714942 15 C 5.690636 6.889100 3.133010 10.287459 6.726471 16 C 4.972326 6.463629 1.301575 8.865604 6.189584 17 C 6.464706 8.097748 2.300820 7.744351 7.717020 18 C 5.742062 7.617907 1.376355 6.843681 7.046243 19 C 8.883547 11.096302 6.464995 1.159436 9.994133 20 C 6.221861 8.289708 2.455755 5.377741 7.517177 21 C 7.231126 9.255804 3.729671 4.819526 8.484310 22 C 7.973828 10.081025 4.867851 3.501386 9.183028 23 C 7.832035 10.037428 5.070809 2.586412 9.013115 24 C 6.911511 9.155941 4.228661 3.501481 8.109319 25 C 6.047862 8.245599 2.849226 4.820530 7.316935 26 C 3.619727 4.165592 4.409663 11.309559 4.257394 27 C 3.999053 4.543954 5.166955 11.523267 4.468960 28 C 4.960948 4.962654 6.509668 12.847505 5.122927 29 C 5.548107 5.067742 7.178359 13.907605 5.570625 30 C 5.277868 4.721649 6.658255 13.739232 5.396401 31 C 4.364532 4.257599 5.336225 12.502407 4.760034 32 H 2.094568 2.144718 6.883984 10.893643 1.077452 33 H 3.224338 2.147066 6.088770 12.467180 3.140598 34 H 3.498946 5.419216 1.960035 8.142844 4.746539 35 H 5.062978 5.866224 3.314876 10.914293 6.005421 36 H 7.352387 8.954747 3.340584 7.705765 8.583080 37 H 7.627526 9.513528 4.076028 5.620161 8.860621 38 H 8.843796 10.900989 5.825754 3.483337 10.020859 39 H 7.088600 9.347249 4.861747 3.484027 8.221148 40 H 5.504774 7.690495 2.492037 5.631846 6.768270 41 H 3.953471 4.920315 4.918825 10.748127 4.542340 42 H 6.459407 5.753514 8.246825 14.915405 6.336278 43 H 6.033148 5.189945 7.413491 14.629178 6.054682 44 H 3.283955 3.899515 3.763507 10.633275 4.107162 45 H 2.619189 4.195461 2.695976 8.930534 3.815039 46 H 5.622616 7.075331 2.924496 9.531895 6.711381 47 H 6.651652 7.841266 3.442859 10.486665 7.717979 48 H 5.879079 6.795458 4.132714 11.228078 6.760472 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477768 17 C 7.054001 4.644573 4.772095 3.903873 4.682841 18 C 6.703061 4.263564 4.238171 3.656465 4.325926 19 C 10.730317 8.835640 8.880664 8.881278 9.192118 20 C 7.544535 5.242682 5.249535 4.912654 5.438131 21 C 8.531852 6.310362 6.508818 6.131027 6.724967 22 C 9.485891 7.381373 7.567703 7.321289 7.829314 23 C 9.564042 7.548434 7.584621 7.508222 7.869327 24 C 8.698098 6.686289 6.540807 6.558143 6.809209 25 C 7.652291 5.486140 5.286630 5.199986 5.509011 26 C 3.290229 2.527701 1.516850 2.516212 3.004203 27 C 4.024046 3.636015 2.525889 3.554997 3.567798 28 C 4.604444 4.771119 3.793533 4.696151 4.571906 29 C 4.615525 5.106206 4.334308 5.072640 5.081041 30 C 3.981936 4.383946 3.832051 4.406895 4.702361 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077241 2.824274 3.703223 4.709220 5.898725 34 H 4.706196 2.637007 1.919494 2.478744 3.008488 35 H 4.633975 2.753437 2.157452 1.089591 2.153817 36 H 7.918478 5.584722 5.821823 4.936868 5.688529 37 H 8.708479 6.490293 6.815694 6.306891 7.008870 38 H 10.312401 8.254314 8.534751 8.253612 8.805087 39 H 9.001210 7.130233 6.869229 7.025202 7.145077 40 H 7.109503 4.979105 4.551639 4.566328 4.737929 41 H 4.533128 3.895092 2.722534 3.780233 3.653967 42 H 5.438910 6.153211 5.413662 6.115909 6.037266 43 H 4.436853 5.042089 4.676264 5.095518 5.453604 44 H 2.638819 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846668 4.213364 46 H 6.184332 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818616 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722553 10.257516 6.734457 27 C 4.827997 7.187676 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135358 7.910535 12.681642 9.046931 31 C 4.500261 6.782290 6.560241 11.425891 7.714579 32 H 7.059791 8.502701 7.734106 10.106497 8.040399 33 H 5.473846 7.181846 7.017172 11.439852 8.010382 34 H 2.469332 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825422 2.718320 2.721995 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847723 7.102203 6.268088 9.800304 6.919754 42 H 7.580171 9.971500 9.579679 13.920241 10.585969 43 H 6.474828 8.685093 8.601757 13.554556 9.808967 44 H 3.044478 4.662468 4.599501 9.534993 5.743881 45 H 2.632089 3.930147 3.455482 7.854068 4.314699 46 H 2.745148 4.782145 4.140264 8.473062 5.014230 47 H 2.699053 4.526413 4.395799 9.382497 5.560957 48 H 3.427902 5.713560 5.374888 10.150478 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.998999 7.884253 6.673723 27 C 8.706278 9.618475 9.368539 8.137976 7.045785 28 C 10.083274 10.999946 10.732041 9.483127 8.411860 29 C 10.820287 11.833699 11.693542 10.504168 9.355615 30 C 10.279735 11.387011 11.407197 10.315787 9.085072 31 C 8.923793 10.050474 10.126110 9.084357 7.825468 32 H 8.968585 9.532314 9.245825 8.346880 7.705916 33 H 8.978005 10.028294 10.214278 9.379839 8.252100 34 H 5.148615 6.027084 5.843525 4.702641 3.516909 35 H 6.802563 8.064264 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267345 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863131 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086425 8.704385 7.417404 6.422622 42 H 11.894833 12.899579 12.733647 11.524863 10.396039 43 H 10.990777 12.148259 12.253186 11.211721 9.951173 44 H 6.708172 7.877781 8.206343 7.444970 6.197159 45 H 5.311052 6.356367 6.568014 5.796245 4.630518 46 H 6.362421 7.338236 7.212566 6.061863 4.842147 47 H 6.749068 7.894653 8.044985 7.085650 5.785050 48 H 7.780548 8.868216 8.852701 7.736788 6.467248 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137124 5.136033 5.710470 6.256662 6.252343 33 H 3.395652 4.310091 4.739991 4.451025 3.559708 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256364 9.528702 9.938639 9.113833 37 H 8.326456 9.154178 10.513566 11.136003 10.473271 38 H 10.034369 10.646039 12.028425 12.830130 12.335309 39 H 8.099987 8.171434 9.468236 10.583390 10.535063 40 H 5.844677 6.096447 7.444648 8.443676 8.269336 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433327 5.668800 6.124721 5.451711 46 H 3.360039 3.611564 4.716423 5.485153 5.324311 47 H 3.995878 4.610889 5.522435 5.912918 5.448101 48 H 2.664135 3.038784 3.795158 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715420 0.000000 33 H 2.933263 4.152842 0.000000 34 H 4.416138 5.390215 5.247599 0.000000 35 H 2.804533 7.004066 4.398965 3.488094 0.000000 36 H 7.763943 9.350270 8.015654 5.249466 5.199872 37 H 9.099221 9.418011 9.050818 5.696298 6.829033 38 H 10.984213 10.354148 10.832749 7.057170 8.936680 39 H 9.376423 8.350459 9.752198 4.963182 8.037913 40 H 7.066496 7.169755 7.724098 2.689783 5.584949 41 H 3.358345 5.063932 5.009557 3.154515 4.414018 42 H 3.376744 6.939997 5.224820 6.904382 5.947382 43 H 2.129402 6.930884 3.786196 6.532395 4.530778 44 H 2.972308 5.153516 2.540642 3.533885 2.451023 45 H 4.130950 4.682946 3.704678 2.395969 3.255690 46 H 4.353308 7.438580 6.392967 2.552154 3.054041 47 H 4.500930 8.579364 6.691772 3.836275 2.508405 48 H 3.199532 7.594388 5.775804 3.651986 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844517 10.137683 7.346906 5.421272 42 H 10.993849 12.213998 13.900786 11.565362 9.465184 43 H 9.610826 11.099775 13.062892 11.484733 9.181675 44 H 5.522417 6.720071 8.685359 7.982325 5.776426 45 H 4.826693 5.504155 7.207120 6.317732 4.271509 46 H 5.799772 6.801713 8.358186 6.287592 3.971241 47 H 5.429600 6.936225 8.818145 7.500445 5.133905 48 H 6.718159 8.072204 9.856829 7.990614 5.625320 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715951 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371168 6.436790 6.187901 4.651745 4.332314 47 H 4.719872 6.816327 6.074713 4.766474 4.906615 48 H 3.315581 5.103888 4.705185 4.427659 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840526818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441996045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000009 0.000015 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3115. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3187 2678. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 0.000005797 0.000002381 2 9 0.000002991 0.000004406 0.000002043 3 9 -0.000002913 -0.000002570 -0.000001327 4 8 -0.000000987 -0.000001339 -0.000000762 5 7 0.000004945 -0.000001071 -0.000000068 6 7 0.000005204 -0.000004065 -0.000000850 7 7 0.000007348 -0.000003379 -0.000000221 8 7 -0.000001281 0.000001265 0.000000379 9 7 -0.000003671 -0.000007627 -0.000003378 10 6 0.000006233 -0.000004838 -0.000001284 11 6 0.000006769 -0.000000629 0.000000233 12 6 0.000003096 0.000000446 0.000000635 13 6 0.000000209 0.000000531 0.000000354 14 6 -0.000001099 0.000003338 0.000001126 15 6 -0.000004226 0.000003474 0.000000877 16 6 -0.000001205 0.000003404 0.000001098 17 6 -0.000000278 0.000004205 0.000001503 18 6 -0.000001259 0.000001790 0.000000812 19 6 -0.000003323 -0.000005972 -0.000002784 20 6 -0.000001626 -0.000000231 -0.000000227 21 6 -0.000000908 0.000000046 -0.000000138 22 6 -0.000001453 -0.000001859 -0.000000899 23 6 -0.000002600 -0.000004119 -0.000001884 24 6 -0.000003461 -0.000004310 -0.000002072 25 6 -0.000002998 -0.000002367 -0.000001281 26 6 0.000000247 0.000000839 0.000000342 27 6 -0.000001240 -0.000000981 -0.000000617 28 6 -0.000001437 -0.000000873 -0.000000411 29 6 -0.000000088 0.000000975 0.000000361 30 6 0.000001370 0.000002817 0.000001179 31 6 0.000001228 0.000002848 0.000001223 32 1 0.000006783 -0.000006973 -0.000001933 33 1 0.000007119 0.000000871 0.000001230 34 1 -0.000001441 -0.000001268 -0.000000548 35 1 -0.000000142 0.000004939 0.000001889 36 1 0.000000197 0.000005098 0.000001942 37 1 0.000000237 0.000001625 0.000000671 38 1 -0.000000774 -0.000001695 -0.000000718 39 1 -0.000004552 -0.000005968 -0.000002873 40 1 -0.000003588 -0.000002574 -0.000001440 41 1 -0.000002456 -0.000002365 -0.000001219 42 1 -0.000000264 0.000001016 0.000000351 43 1 0.000002470 0.000004227 0.000001950 44 1 0.000004153 0.000002439 0.000001401 45 1 0.000003261 0.000000080 0.000000512 46 1 -0.000005212 0.000001800 0.000000117 47 1 -0.000005183 0.000005196 0.000001442 48 1 -0.000004422 0.000003599 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007627 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000074 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= -1.24D-10 DEPred=-1.65D-11 R= 7.48D+00 Trust test= 7.48D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00132 0.00243 0.00331 0.00386 0.00699 Eigenvalues --- 0.00849 0.01142 0.01337 0.01684 0.01784 Eigenvalues --- 0.01837 0.01896 0.01942 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02243 Eigenvalues --- 0.02251 0.02256 0.02271 0.02274 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02323 0.02563 Eigenvalues --- 0.02595 0.02669 0.03359 0.03847 0.04695 Eigenvalues --- 0.04844 0.04984 0.05405 0.05456 0.05614 Eigenvalues --- 0.05697 0.05972 0.05999 0.06600 0.06964 Eigenvalues --- 0.07544 0.08341 0.08505 0.09620 0.12752 Eigenvalues --- 0.15520 0.15586 0.15751 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16022 Eigenvalues --- 0.16051 0.16073 0.16154 0.16436 0.17012 Eigenvalues --- 0.19150 0.19457 0.20740 0.22056 0.22245 Eigenvalues --- 0.22806 0.22961 0.23086 0.23604 0.24017 Eigenvalues --- 0.24182 0.24612 0.24965 0.25004 0.25098 Eigenvalues --- 0.25135 0.25694 0.25828 0.26253 0.26359 Eigenvalues --- 0.29536 0.30060 0.30508 0.31402 0.32750 Eigenvalues --- 0.33793 0.34274 0.34785 0.34957 0.35015 Eigenvalues --- 0.35090 0.35205 0.35379 0.35848 0.35950 Eigenvalues --- 0.35980 0.35992 0.36030 0.36099 0.36193 Eigenvalues --- 0.36406 0.36487 0.36634 0.37140 0.38526 Eigenvalues --- 0.39142 0.40105 0.41307 0.42340 0.42922 Eigenvalues --- 0.43283 0.43996 0.46120 0.46349 0.46935 Eigenvalues --- 0.47262 0.47600 0.47720 0.48041 0.48410 Eigenvalues --- 0.48861 0.49443 0.50332 0.52465 0.52968 Eigenvalues --- 0.53606 0.54190 0.54571 0.55887 0.60182 Eigenvalues --- 0.63776 0.67377 1.28799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.57732210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33901 0.66099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 -0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 0.00000 -0.00000 2.62876 R44 2.62676 0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 -0.00000 0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 0.00000 1.97128 A16 1.87789 -0.00000 -0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 0.00000 1.86748 A24 1.90079 0.00000 0.00000 -0.00000 0.00000 1.90079 A25 1.93955 0.00000 -0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 0.00000 0.00000 -0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 -0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 0.00000 2.08567 A47 2.20820 0.00000 -0.00000 0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 0.00000 2.09203 A50 2.07559 0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 -0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 0.00000 2.09489 A59 2.09453 -0.00000 -0.00000 0.00000 -0.00000 2.09453 A60 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 -0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 -0.00000 0.00000 2.10375 A67 2.13462 0.00000 -0.00000 0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 0.00000 2.09047 A71 2.10334 0.00000 -0.00000 0.00000 0.00000 2.10334 A72 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000025 0.000004 NO Predicted change in Energy=-3.746872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103409 6.707357 2 9 0 -1.696998 11.031345 3.033321 3 9 0 2.321675 9.168296 -0.073680 4 8 0 1.177104 8.315079 4.493229 5 7 0 1.079506 11.286948 4.980477 6 7 0 2.365781 11.070341 5.323355 7 7 0 2.157532 13.025848 4.211449 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577544 4.015325 12.028167 10 6 0 2.968088 12.140443 4.841975 11 6 0 0.976250 12.449065 4.316290 12 6 0 0.046939 10.313918 5.241100 13 6 0 0.063435 9.133610 4.239870 14 6 0 -1.258354 8.319587 4.396130 15 6 0 -1.263086 7.089970 3.487264 16 6 0 -1.428189 7.895643 5.824562 17 6 0 -2.170587 7.374866 8.072482 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820985 4.525311 11.312749 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209787 6.269728 10.078393 22 6 0 0.686044 5.658898 10.933818 23 6 0 1.889906 5.153184 10.432337 24 6 0 2.181794 5.265561 9.070269 25 6 0 1.276017 5.876135 8.223188 26 6 0 0.193141 9.629452 2.812231 27 6 0 1.221569 9.170869 1.995443 28 6 0 1.318247 9.627100 0.694055 29 6 0 0.425104 10.532918 0.153629 30 6 0 -0.603145 11.000368 0.960312 31 6 0 -0.697120 10.542554 2.259208 32 1 0 4.028947 12.289684 4.956892 33 1 0 0.036014 12.825311 3.949082 34 1 0 0.990442 7.853035 5.328556 35 1 0 -2.085186 8.975606 4.125581 36 1 0 -2.727384 7.232322 8.982247 37 1 0 -1.128343 6.670709 10.482281 38 1 0 0.463847 5.576377 11.987638 39 1 0 3.111374 4.873677 8.683864 40 1 0 1.495470 5.957884 7.169246 41 1 0 1.937460 8.463524 2.382128 42 1 0 0.535744 10.864242 -0.867926 43 1 0 -1.327369 11.713820 0.596297 44 1 0 -0.907524 10.831619 5.209939 45 1 0 0.199419 9.921297 6.243553 46 1 0 -0.412945 6.452165 3.721828 47 1 0 -2.178841 6.518881 3.627762 48 1 0 -1.198188 7.387807 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850263 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382837 3.400841 5.619268 3.013127 0.000000 6 N 6.202819 4.663898 5.722561 3.113443 1.348698 7 N 7.487713 4.497047 5.768013 4.819956 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523880 9 N 9.328286 12.567920 13.213063 9.001405 10.430083 10 C 7.365008 5.124876 5.780586 4.238237 2.077108 11 C 6.296675 3.286669 5.643177 4.142642 1.342506 12 C 3.966936 2.903499 5.893536 2.414940 1.442534 13 C 3.993459 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752915 3.991089 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243979 9.474005 4.990199 5.952141 18 C 2.538353 6.275261 8.760106 4.096683 5.467548 19 C 8.171469 11.458167 12.306803 7.973113 9.426036 20 C 3.975386 7.547047 9.487656 4.770105 6.243074 21 C 4.688071 8.632371 10.857006 6.107453 7.267979 22 C 6.059508 9.846824 11.668598 6.984098 8.201953 23 C 6.748947 10.107625 11.255396 6.765993 8.246367 24 C 6.284006 9.205109 9.942973 5.590908 7.361966 25 C 4.971932 7.896185 8.987199 4.457670 6.311155 26 C 5.204325 2.363644 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602771 29 C 7.741323 3.611699 2.347519 4.931170 4.929022 30 C 6.834385 2.344108 3.602805 4.781377 4.367513 31 C 5.531728 1.355701 4.055130 3.669497 3.334040 32 H 8.284724 6.170088 6.161533 4.913805 3.115324 33 H 6.208094 2.657115 5.897509 4.684055 2.125844 34 H 4.137665 4.753114 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090267 3.348731 4.011037 36 H 2.442263 7.133302 10.547550 6.047203 6.851756 37 H 4.410328 8.650175 11.382832 6.624785 7.513594 38 H 6.752839 10.705406 12.721195 8.010954 9.060351 39 H 7.106809 9.641886 9.785804 5.757263 7.679428 40 H 4.915328 7.282701 7.965509 3.580334 5.776042 41 H 6.501105 4.497448 2.583663 2.248761 3.931822 42 H 8.765270 4.498088 2.587781 5.970893 5.888818 43 H 7.270610 2.557633 4.499343 5.745425 5.019592 44 H 3.696768 2.323967 6.411786 3.345492 2.051405 45 H 3.625317 3.890269 6.706595 2.568936 2.057891 46 H 4.223604 4.805386 5.409380 2.567833 5.214090 47 H 3.538162 4.576884 6.401150 3.903553 5.931368 48 H 4.648457 3.724714 4.678645 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688506 0.000000 9 N 9.807963 12.012787 7.606753 0.000000 10 C 1.318946 1.355915 6.152880 10.864177 0.000000 11 C 2.201330 1.318749 5.760652 11.720399 2.083028 12 C 2.440485 3.587388 3.289164 9.909678 3.468228 13 C 3.197760 4.419906 2.953627 9.960090 4.223812 14 C 4.643355 5.818185 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133018 10.287477 6.726467 16 C 4.972336 6.463632 1.301575 8.865605 6.189592 17 C 6.464741 8.097765 2.300820 7.744352 7.717051 18 C 5.742083 7.617915 1.376355 6.843681 7.046262 19 C 8.883551 11.096295 6.464996 1.159436 9.994138 20 C 6.221878 8.289713 2.455755 5.377742 7.517194 21 C 7.231170 9.255831 3.729673 4.819526 8.484354 22 C 7.973865 10.081046 4.867853 3.501386 9.183066 23 C 7.832043 10.037425 5.070810 2.586412 9.013124 24 C 6.911490 9.155915 4.228662 3.501482 8.109299 25 C 6.047842 8.245575 2.849226 4.820530 7.316916 26 C 3.619705 4.165590 4.409662 11.309557 4.257377 27 C 3.999027 4.543960 5.166957 11.523273 4.468942 28 C 4.960916 4.962655 6.509670 12.847512 5.122900 29 C 5.548073 5.067732 7.178359 13.907608 5.570591 30 C 5.277837 4.721631 6.658254 13.739229 5.396367 31 C 4.364507 4.257585 5.336223 12.502402 4.760009 32 H 2.094568 2.144718 6.883992 10.893656 1.077452 33 H 3.224338 2.147066 6.088760 12.467154 3.140598 34 H 3.498949 5.419227 1.960036 8.142844 4.746547 35 H 5.062972 5.866216 3.314875 10.914292 6.005413 36 H 7.352429 8.954768 3.340584 7.705765 8.583117 37 H 7.627593 9.513575 4.076031 5.620160 8.860687 38 H 8.843849 10.901023 5.825756 3.483337 10.020912 39 H 7.088553 9.347203 4.861746 3.484027 8.221103 40 H 5.504723 7.690449 2.492036 5.631846 6.768222 41 H 3.953450 4.920329 4.918829 10.748137 4.542331 42 H 6.459371 5.753502 8.246826 14.915409 6.336241 43 H 6.033117 5.189921 7.413489 14.629172 6.054646 44 H 3.283957 3.899512 3.763491 10.633248 4.107162 45 H 2.619197 4.195461 2.695967 8.930509 3.815043 46 H 5.622611 7.075337 2.924507 9.531918 6.711380 47 H 6.651648 7.841266 3.442867 10.486685 7.717976 48 H 5.879066 6.795458 4.132722 11.228096 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054010 4.644585 4.772101 3.903873 4.682835 18 C 6.703061 4.263563 4.238173 3.656466 4.325929 19 C 10.730301 8.835622 8.880660 8.881281 9.192134 20 C 7.544530 5.242675 5.249535 4.912655 5.438139 21 C 8.531865 6.310371 6.508827 6.131030 6.724970 22 C 9.485898 7.381375 7.567709 7.321292 7.829320 23 C 9.564029 7.548419 7.584618 7.508224 7.869341 24 C 8.698067 6.686258 6.540796 6.558145 6.809230 25 C 7.652262 5.486109 5.286618 5.199987 5.509030 26 C 3.290238 2.527701 1.516850 2.516212 3.004204 27 C 4.024063 3.636015 2.525889 3.554996 3.567798 28 C 4.604458 4.771118 3.793533 4.696151 4.571907 29 C 4.615531 5.106205 4.334308 5.072640 5.081043 30 C 3.981935 4.383945 3.832051 4.406896 4.702363 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824274 3.703237 4.709223 5.898735 34 H 4.706205 2.637004 1.919493 2.478744 3.008490 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918489 5.584736 5.821830 4.936867 5.688521 37 H 8.708510 6.490318 6.815711 6.306895 7.008866 38 H 10.312418 8.254324 8.534761 8.253615 8.805090 39 H 9.001164 7.130190 6.869211 7.025204 7.145104 40 H 7.109457 4.979058 4.551616 4.566329 4.737957 41 H 4.533149 3.895093 2.722534 3.780232 3.653966 42 H 5.438916 6.153210 5.413662 6.115909 6.037268 43 H 4.436845 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827998 7.187680 6.529847 10.533353 7.362482 28 C 6.071488 8.466741 7.874491 11.876158 8.738691 29 C 6.522989 8.911741 8.507680 12.897967 9.517530 30 C 5.829317 8.135361 7.910535 12.681640 9.046931 31 C 4.500261 6.782294 6.560241 11.425887 7.714577 32 H 7.059801 8.502739 7.734131 10.106512 8.040423 33 H 5.473842 7.181843 7.017164 11.439828 8.010367 34 H 2.469335 4.213061 3.202406 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800313 6.919761 42 H 7.580172 9.971503 9.579681 13.920245 10.585972 43 H 6.474828 8.685095 8.601757 13.554551 9.808966 44 H 3.044472 4.662470 4.599491 9.534967 5.743865 45 H 2.632097 3.930168 3.455486 7.854045 4.314691 46 H 2.745149 4.782141 4.140269 8.473084 5.014242 47 H 2.699052 4.526401 4.395801 9.382516 5.560966 48 H 3.427902 5.713554 5.374891 10.150495 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053642 8.998999 7.884245 6.673714 27 C 8.706289 9.618486 9.368545 8.137974 7.045782 28 C 10.083285 10.999958 10.732048 9.483127 8.411859 29 C 10.820296 11.833708 11.693545 10.504164 9.355611 30 C 10.279741 11.387016 11.407195 10.315779 9.085064 31 C 8.923799 10.050478 10.126107 9.084347 7.825458 32 H 8.968641 9.532365 9.245844 8.346865 7.705902 33 H 8.978003 10.028288 10.214256 9.379805 8.252068 34 H 5.148627 6.027094 5.843527 4.702633 3.516899 35 H 6.802563 8.064265 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086439 8.704394 7.417405 6.422622 42 H 11.894842 12.899588 12.733651 11.524861 10.396036 43 H 10.990781 12.148262 12.253182 11.211712 9.951164 44 H 6.708170 7.877773 8.206319 7.444934 6.197124 45 H 5.311064 6.356369 6.567994 5.796206 4.630481 46 H 6.362427 7.338246 7.212586 6.061890 4.842174 47 H 6.749065 7.894656 8.045002 7.085678 5.785076 48 H 7.780552 8.868223 8.852716 7.736809 6.467266 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137101 5.136006 5.710431 6.256616 6.252301 33 H 3.395678 4.310126 4.740029 4.451058 3.559731 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234970 8.256368 9.528705 9.938642 9.113835 37 H 8.326472 9.154196 10.513583 11.136018 10.473283 38 H 10.034380 10.646054 12.028440 12.830142 12.335318 39 H 8.099973 8.171426 9.468231 10.583382 10.535049 40 H 5.844660 6.096436 7.444639 8.443666 8.269322 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611563 4.716424 5.485154 5.324312 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038784 3.795159 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715389 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390223 5.247609 0.000000 35 H 2.804533 7.004057 4.398962 3.488095 0.000000 36 H 7.763946 9.350316 8.015650 5.249473 5.199871 37 H 9.099234 9.418091 9.050831 5.696317 6.829036 38 H 10.984221 10.354218 10.832750 7.057184 8.936681 39 H 9.376407 8.350415 9.752153 4.963167 8.037911 40 H 7.066479 7.169708 7.724055 2.689757 5.584948 41 H 3.358345 5.063914 5.009593 3.154517 4.414016 42 H 3.376744 6.939946 5.224853 6.904383 5.947381 43 H 2.129402 6.930839 3.786210 6.532395 4.530778 44 H 2.972312 5.153517 2.540636 3.533880 2.451021 45 H 4.130950 4.682952 3.704672 2.395964 3.255696 46 H 4.353309 7.438576 6.392980 2.552157 3.054041 47 H 4.500932 8.579358 6.691778 3.836277 2.508405 48 H 3.199534 7.594374 5.775820 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844536 10.137701 7.346902 5.421263 42 H 10.993851 12.214012 13.900799 11.565355 9.465176 43 H 9.610828 11.099786 13.062898 11.484718 9.181660 44 H 5.522422 6.720084 8.685358 7.982279 5.776380 45 H 4.826718 5.504188 7.207132 6.317679 4.271451 46 H 5.799766 6.801711 8.358192 6.287627 3.971278 47 H 5.429586 6.936211 8.818142 7.500482 5.133944 48 H 6.718151 8.072201 9.856833 7.990640 5.625345 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371167 6.436791 6.187902 4.651742 4.332316 47 H 4.719870 6.816330 6.074717 4.766471 4.906620 48 H 3.315580 5.103890 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840949693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442418884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1993 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1271 733. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000122 0.000005911 0.000002312 2 9 0.000002966 0.000004406 0.000002063 3 9 -0.000002864 -0.000002586 -0.000001357 4 8 -0.000001132 -0.000001402 -0.000000653 5 7 0.000004799 -0.000001424 0.000000096 6 7 0.000004695 -0.000003810 -0.000000940 7 7 0.000007781 -0.000003227 -0.000000355 8 7 -0.000001547 0.000001337 0.000000334 9 7 -0.000003686 -0.000007634 -0.000003396 10 6 0.000006424 -0.000004764 -0.000001233 11 6 0.000006670 -0.000001025 0.000000397 12 6 0.000003276 0.000000597 0.000000592 13 6 0.000000245 0.000000874 0.000000317 14 6 -0.000001171 0.000003273 0.000001145 15 6 -0.000004208 0.000003467 0.000000876 16 6 -0.000000896 0.000003240 0.000001177 17 6 -0.000000210 0.000004195 0.000001628 18 6 -0.000001118 0.000001794 0.000000564 19 6 -0.000003290 -0.000005994 -0.000002762 20 6 -0.000001671 -0.000000185 -0.000000309 21 6 -0.000000826 0.000000014 -0.000000039 22 6 -0.000001323 -0.000001881 -0.000000898 23 6 -0.000002748 -0.000004047 -0.000001864 24 6 -0.000003535 -0.000004328 -0.000002063 25 6 -0.000002964 -0.000002416 -0.000001295 26 6 0.000000066 0.000000893 0.000000358 27 6 -0.000001367 -0.000000921 -0.000000492 28 6 -0.000001507 -0.000000772 -0.000000529 29 6 -0.000000124 0.000000985 0.000000391 30 6 0.000001381 0.000002744 0.000001275 31 6 0.000001550 0.000002601 0.000001171 32 1 0.000006787 -0.000006934 -0.000001918 33 1 0.000007047 0.000000908 0.000001151 34 1 -0.000001360 -0.000001227 -0.000000637 35 1 -0.000000131 0.000004892 0.000001909 36 1 0.000000161 0.000005068 0.000002011 37 1 0.000000199 0.000001713 0.000000688 38 1 -0.000000750 -0.000001658 -0.000000763 39 1 -0.000004562 -0.000006010 -0.000002881 40 1 -0.000003624 -0.000002597 -0.000001431 41 1 -0.000002392 -0.000002390 -0.000001201 42 1 -0.000000257 0.000000999 0.000000374 43 1 0.000002449 0.000004233 0.000001933 44 1 0.000004240 0.000002406 0.000001436 45 1 0.000003250 0.000000101 0.000000384 46 1 -0.000005249 0.000001809 0.000000102 47 1 -0.000005184 0.000005190 0.000001432 48 1 -0.000004413 0.000003580 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007781 RMS 0.000002882 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 0.000000029 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -1.91D-11 DEPred=-3.75D-11 R= 5.10D-01 Trust test= 5.10D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00237 0.00295 0.00351 0.00693 Eigenvalues --- 0.00847 0.01130 0.01326 0.01683 0.01772 Eigenvalues --- 0.01833 0.01886 0.01941 0.02110 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02242 Eigenvalues --- 0.02251 0.02256 0.02271 0.02274 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02323 0.02556 Eigenvalues --- 0.02585 0.02655 0.03359 0.03810 0.04695 Eigenvalues --- 0.04836 0.04977 0.05395 0.05448 0.05613 Eigenvalues --- 0.05696 0.05954 0.05974 0.06579 0.06869 Eigenvalues --- 0.07531 0.08284 0.08470 0.09616 0.12731 Eigenvalues --- 0.15472 0.15505 0.15747 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16019 Eigenvalues --- 0.16046 0.16072 0.16153 0.16407 0.17025 Eigenvalues --- 0.19140 0.19439 0.20738 0.22057 0.22235 Eigenvalues --- 0.22763 0.22924 0.23077 0.23598 0.24018 Eigenvalues --- 0.24183 0.24614 0.24965 0.25002 0.25095 Eigenvalues --- 0.25136 0.25703 0.25807 0.26199 0.26310 Eigenvalues --- 0.29464 0.30069 0.30473 0.31346 0.32730 Eigenvalues --- 0.33774 0.34289 0.34766 0.34952 0.35012 Eigenvalues --- 0.35084 0.35170 0.35378 0.35846 0.35949 Eigenvalues --- 0.35980 0.35992 0.36029 0.36093 0.36180 Eigenvalues --- 0.36404 0.36486 0.36613 0.37153 0.38501 Eigenvalues --- 0.39164 0.40086 0.41265 0.42346 0.42917 Eigenvalues --- 0.43248 0.43968 0.46111 0.46349 0.46909 Eigenvalues --- 0.47249 0.47585 0.47690 0.48021 0.48381 Eigenvalues --- 0.48863 0.49394 0.50345 0.52425 0.52840 Eigenvalues --- 0.53508 0.54165 0.54604 0.55892 0.60163 Eigenvalues --- 0.63807 0.67516 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.93102198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70265 0.29735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 -0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.666963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902689 8.103416 6.707359 2 9 0 -1.697001 11.031341 3.033318 3 9 0 2.321682 9.168300 -0.073677 4 8 0 1.177105 8.315083 4.493232 5 7 0 1.079501 11.286950 4.980478 6 7 0 2.365775 11.070347 5.323362 7 7 0 2.157526 13.025851 4.211451 8 7 0 -0.480710 7.326355 6.511797 9 7 0 3.577542 4.015316 12.028163 10 6 0 2.968081 12.140449 4.841982 11 6 0 0.976245 12.449066 4.316289 12 6 0 0.046935 10.313919 5.241100 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263081 7.089967 3.487264 16 6 0 -1.428189 7.895642 5.824561 17 6 0 -2.170584 7.374873 8.072484 18 6 0 -0.877308 7.027776 7.795508 19 6 0 2.820984 4.525304 11.312745 20 6 0 0.069021 6.385150 8.712403 21 6 0 -0.209779 6.269741 10.078395 22 6 0 0.686052 5.658910 10.933820 23 6 0 1.889905 5.153180 10.432334 24 6 0 2.181786 5.265543 9.070263 25 6 0 1.276010 5.876119 8.223184 26 6 0 0.193142 9.629453 2.812231 27 6 0 1.221572 9.170871 1.995445 28 6 0 1.318251 9.627102 0.694057 29 6 0 0.425106 10.532917 0.153629 30 6 0 -0.603145 11.000365 0.960310 31 6 0 -0.697121 10.542552 2.259206 32 1 0 4.028940 12.289693 4.956902 33 1 0 0.036009 12.825309 3.949077 34 1 0 0.990443 7.853037 5.328557 35 1 0 -2.085186 8.975602 4.125579 36 1 0 -2.727379 7.232333 8.982251 37 1 0 -1.128327 6.670736 10.482285 38 1 0 0.463861 5.576399 11.987641 39 1 0 3.111359 4.873646 8.683856 40 1 0 1.495457 5.957858 7.169239 41 1 0 1.937464 8.463529 2.382131 42 1 0 0.535747 10.864241 -0.867926 43 1 0 -1.327370 11.713816 0.596294 44 1 0 -0.907529 10.831618 5.209936 45 1 0 0.199414 9.921298 6.243553 46 1 0 -0.412939 6.452163 3.721830 47 1 0 -2.178836 6.518876 3.627761 48 1 0 -1.198181 7.387803 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646706 4.215435 4.784839 0.000000 5 N 5.382828 3.400843 5.619268 3.013127 0.000000 6 N 6.202809 4.663901 5.722565 3.113444 1.348698 7 N 7.487704 4.497049 5.768013 4.819955 2.185708 8 N 2.551088 5.225525 7.390171 2.792945 4.523882 9 N 9.328286 12.567922 13.213060 9.001405 10.430088 10 C 7.364999 5.124878 5.780588 4.238237 2.077108 11 C 6.296667 3.286671 5.643175 4.142641 1.342506 12 C 3.966928 2.903500 5.893536 2.414940 1.442534 13 C 3.993456 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437397 3.822601 15 C 3.752920 3.991089 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301389 17 C 1.711817 6.243976 9.474004 4.990196 5.952133 18 C 2.538353 6.275260 8.760105 4.096681 5.467545 19 C 8.171468 11.458169 12.306800 7.973113 9.426040 20 C 3.975386 7.547048 9.487655 4.770104 6.243073 21 C 4.688071 8.632368 10.857002 6.107447 7.267969 22 C 6.059508 9.846821 11.668594 6.984093 8.201945 23 C 6.748947 10.107627 11.255393 6.765992 8.246370 24 C 6.284005 9.205115 9.942974 5.590912 7.361978 25 C 4.971931 7.896190 8.987200 4.457675 6.311168 26 C 5.204323 2.363644 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640699 3.661748 28 C 7.503183 4.066421 1.344167 4.021822 4.602772 29 C 7.741322 3.611699 2.347519 4.931171 4.929023 30 C 6.834383 2.344107 3.602805 4.781377 4.367514 31 C 5.531725 1.355701 4.055130 3.669497 3.334042 32 H 8.284714 6.170091 6.161538 4.913805 3.115324 33 H 6.208087 2.657115 5.897504 4.684052 2.125844 34 H 4.137663 4.753114 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133298 10.547549 6.047200 6.851746 37 H 4.410329 8.650167 11.382826 6.624776 7.513576 38 H 6.752840 10.705401 12.721188 8.010947 9.060338 39 H 7.106808 9.641894 9.785807 5.757270 7.679448 40 H 4.915327 7.282710 7.965514 3.580345 5.776064 41 H 6.501104 4.497448 2.583663 2.248762 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888819 43 H 7.270608 2.557632 4.499343 5.745425 5.019593 44 H 3.696759 2.323967 6.411785 3.345492 2.051405 45 H 3.625307 3.890270 6.706595 2.568936 2.057891 46 H 4.223609 4.805386 5.409383 2.567833 5.214090 47 H 3.538170 4.576884 6.401152 3.903554 5.931368 48 H 4.648461 3.724714 4.678646 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688508 0.000000 9 N 9.807967 12.012793 7.606752 0.000000 10 C 1.318946 1.355915 6.152881 10.864182 0.000000 11 C 2.201330 1.318749 5.760654 11.720405 2.083028 12 C 2.440486 3.587388 3.289166 9.909683 3.468228 13 C 3.197761 4.419906 2.953628 9.960091 4.223812 14 C 4.643356 5.818185 2.463186 10.008025 5.714940 15 C 5.690631 6.889102 3.133016 10.287471 6.726468 16 C 4.972335 6.463631 1.301575 8.865605 6.189591 17 C 6.464731 8.097757 2.300820 7.744352 7.717042 18 C 5.742079 7.617912 1.376355 6.843681 7.046258 19 C 8.883553 11.096300 6.464996 1.159436 9.994141 20 C 6.221876 8.289712 2.455755 5.377742 7.517192 21 C 7.231157 9.255819 3.729672 4.819526 8.484340 22 C 7.973855 10.081037 4.867852 3.501386 9.183055 23 C 7.832044 10.037428 5.070810 2.586412 9.013126 24 C 6.911503 9.155929 4.228662 3.501481 8.109314 25 C 6.047855 8.245589 2.849226 4.820530 7.316929 26 C 3.619708 4.165591 4.409662 11.309558 4.257379 27 C 3.999030 4.543959 5.166957 11.523271 4.468944 28 C 4.960920 4.962655 6.509670 12.847510 5.122903 29 C 5.548077 5.067733 7.178360 13.907607 5.570595 30 C 5.277841 4.721633 6.658254 13.739230 5.396371 31 C 4.364510 4.257587 5.336224 12.502403 4.760012 32 H 2.094568 2.144718 6.883993 10.893659 1.077452 33 H 3.224338 2.147066 6.088762 12.467160 3.140598 34 H 3.498950 5.419227 1.960036 8.142844 4.746548 35 H 5.062973 5.866217 3.314876 10.914292 6.005414 36 H 7.352417 8.954757 3.340584 7.705765 8.583105 37 H 7.627570 9.513553 4.076030 5.620160 8.860663 38 H 8.843832 10.901007 5.825755 3.483337 10.020894 39 H 7.088577 9.347227 4.861747 3.484027 8.221129 40 H 5.504749 7.690473 2.492037 5.631846 6.768248 41 H 3.953453 4.920328 4.918828 10.748134 4.542332 42 H 6.459375 5.753503 8.246826 14.915408 6.336245 43 H 6.033121 5.189923 7.413490 14.629173 6.054650 44 H 3.283957 3.899512 3.763494 10.633253 4.107162 45 H 2.619196 4.195461 2.695970 8.930515 3.815043 46 H 5.622613 7.075337 2.924504 9.531911 6.711381 47 H 6.651649 7.841266 3.442865 10.486680 7.717977 48 H 5.879068 6.795459 4.132719 11.228091 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503748 1.499663 2.477767 17 C 7.054003 4.644579 4.772099 3.903873 4.682838 18 C 6.703059 4.263562 4.238172 3.656466 4.325929 19 C 10.730306 8.835626 8.880661 8.881280 9.192129 20 C 7.544530 5.242676 5.249535 4.912655 5.438137 21 C 8.531856 6.310364 6.508822 6.131028 6.724970 22 C 9.485891 7.381371 7.567705 7.321291 7.829319 23 C 9.564033 7.548422 7.584618 7.508223 7.869337 24 C 8.698081 6.686268 6.540800 6.558145 6.809223 25 C 7.652275 5.486120 5.286622 5.199987 5.509024 26 C 3.290237 2.527701 1.516850 2.516212 3.004204 27 C 4.024061 3.636015 2.525889 3.554997 3.567799 28 C 4.604456 4.771118 3.793533 4.696151 4.571908 29 C 4.615530 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118616 6.635638 7.563232 33 H 1.077240 2.824274 3.703235 4.709223 5.898734 34 H 4.706205 2.637005 1.919493 2.478744 3.008489 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918480 5.584729 5.821827 4.936867 5.688525 37 H 8.708492 6.490304 6.815702 6.306893 7.008868 38 H 10.312406 8.254316 8.534755 8.253614 8.805091 39 H 9.001185 7.130206 6.869218 7.025204 7.145094 40 H 7.109479 4.979076 4.551626 4.566329 4.737947 41 H 4.533147 3.895093 2.722534 3.780232 3.653968 42 H 5.438915 6.153210 5.413662 6.115910 6.037269 43 H 4.436846 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257515 6.734458 27 C 4.827999 7.187679 6.529846 10.533352 7.362481 28 C 6.071488 8.466741 7.874490 11.876157 8.738690 29 C 6.522990 8.911740 8.507680 12.897966 9.517530 30 C 5.829317 8.135359 7.910535 12.681640 9.046930 31 C 4.500261 6.782292 6.560240 11.425887 7.714577 32 H 7.059799 8.502729 7.734127 10.106515 8.040420 33 H 5.473841 7.181838 7.017163 11.439833 8.010369 34 H 2.469334 4.213059 3.202404 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144447 41 H 4.847725 7.102207 6.268092 9.800311 6.919760 42 H 7.580172 9.971502 9.579681 13.920244 10.585971 43 H 6.474828 8.685093 8.601756 13.554552 9.808965 44 H 3.044472 4.662464 4.599490 9.534972 5.743866 45 H 2.632096 3.930160 3.455483 7.854049 4.314691 46 H 2.745148 4.782143 4.140268 8.473077 5.014239 47 H 2.699052 4.526406 4.395801 9.382511 5.560964 48 H 3.427902 5.713557 5.374890 10.150489 6.474977 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998999 7.884249 6.673718 27 C 8.706285 9.618482 9.368544 8.137976 7.045785 28 C 10.083281 10.999953 10.732046 9.483129 8.411861 29 C 10.820292 11.833704 11.693544 10.504167 9.355614 30 C 10.279738 11.387013 11.407196 10.315783 9.085067 31 C 8.923795 10.050475 10.126107 9.084351 7.825462 32 H 8.968625 9.532351 9.245844 8.346880 7.705916 33 H 8.977996 10.028283 10.214261 9.379818 8.252080 34 H 5.148622 6.027090 5.843526 4.702637 3.516904 35 H 6.802562 8.064264 8.377794 7.511425 6.139609 36 H 2.909712 4.235067 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285881 9.086435 8.704392 7.417407 6.422624 42 H 11.894838 12.899584 12.733650 11.524864 10.396039 43 H 10.990778 12.148259 12.253183 11.211716 9.951167 44 H 6.708164 7.877770 8.206323 7.444944 6.197134 45 H 5.311056 6.356364 6.567998 5.796219 4.630493 46 H 6.362426 7.338244 7.212580 6.061881 4.842165 47 H 6.749068 7.894657 8.044998 7.085668 5.785067 48 H 7.780552 8.868221 8.852712 7.736802 6.467260 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710436 6.256621 6.252306 33 H 3.395675 4.310122 4.740024 4.451054 3.559728 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234968 8.256367 9.528704 9.938640 9.113833 37 H 8.326465 9.154188 10.513576 11.136011 10.473276 38 H 10.034374 10.646048 12.028434 12.830137 12.335312 39 H 8.099979 8.171431 9.468235 10.583387 10.535055 40 H 5.844668 6.096443 7.444645 8.443672 8.269329 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360040 3.611565 4.716426 5.485156 5.324313 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715393 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390223 5.247609 0.000000 35 H 2.804533 7.004058 4.398962 3.488095 0.000000 36 H 7.763944 9.350303 8.015643 5.249471 5.199871 37 H 9.099227 9.418065 9.050816 5.696309 6.829034 38 H 10.984215 10.354196 10.832740 7.057178 8.936680 39 H 9.376414 8.350443 9.752172 4.963173 8.037912 40 H 7.066487 7.169736 7.724074 2.689768 5.584949 41 H 3.358345 5.063917 5.009588 3.154517 4.414017 42 H 3.376744 6.939952 5.224848 6.904383 5.947381 43 H 2.129402 6.930844 3.786208 6.532395 4.530778 44 H 2.972312 5.153516 2.540636 3.533881 2.451021 45 H 4.130950 4.682951 3.704673 2.395965 3.255696 46 H 4.353310 7.438578 6.392979 2.552156 3.054041 47 H 4.500932 8.579360 6.691777 3.836276 2.508405 48 H 3.199534 7.594376 5.775818 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175462 8.844528 10.137694 7.346906 5.421269 42 H 10.993850 12.214006 13.900793 11.565360 9.465182 43 H 9.610826 11.099779 13.062893 11.484725 9.181667 44 H 5.522415 6.720072 8.685351 7.982294 5.776396 45 H 4.826708 5.504171 7.207123 6.317697 4.271473 46 H 5.799769 6.801714 8.358192 6.287615 3.971264 47 H 5.429593 6.936218 8.818146 7.500469 5.133929 48 H 6.718155 8.072203 9.856832 7.990631 5.625336 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371169 6.436793 6.187903 4.651742 4.332316 47 H 4.719872 6.816331 6.074717 4.766470 4.906619 48 H 3.315581 5.103892 4.705189 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841531564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443000750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3556 3308. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 2 cycles NFock= 2 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 0.000000119 0.000005880 0.000002314 2 9 0.000002930 0.000004416 0.000002102 3 9 -0.000002853 -0.000002607 -0.000001357 4 8 -0.000001093 -0.000001426 -0.000000711 5 7 0.000004573 -0.000001474 0.000000110 6 7 0.000004891 -0.000003927 -0.000000916 7 7 0.000007824 -0.000003447 -0.000000234 8 7 -0.000001503 0.000001345 0.000000339 9 7 -0.000003652 -0.000007646 -0.000003359 10 6 0.000006334 -0.000004474 -0.000001379 11 6 0.000006832 -0.000000826 0.000000341 12 6 0.000003233 0.000000525 0.000000595 13 6 0.000000217 0.000000885 0.000000370 14 6 -0.000001146 0.000003274 0.000001139 15 6 -0.000004206 0.000003460 0.000000859 16 6 -0.000000908 0.000003306 0.000001182 17 6 -0.000000172 0.000004171 0.000001608 18 6 -0.000001178 0.000001813 0.000000617 19 6 -0.000003402 -0.000005922 -0.000002883 20 6 -0.000001706 -0.000000168 -0.000000366 21 6 -0.000000802 -0.000000036 0.000000027 22 6 -0.000001250 -0.000001953 -0.000000921 23 6 -0.000002760 -0.000004042 -0.000001829 24 6 -0.000003510 -0.000004312 -0.000001959 25 6 -0.000002925 -0.000002417 -0.000001288 26 6 -0.000000001 0.000000909 0.000000430 27 6 -0.000001326 -0.000000952 -0.000000526 28 6 -0.000001583 -0.000000684 -0.000000594 29 6 -0.000000126 0.000000958 0.000000444 30 6 0.000001431 0.000002718 0.000001273 31 6 0.000001598 0.000002625 0.000001062 32 1 0.000006752 -0.000006986 -0.000001915 33 1 0.000007011 0.000000910 0.000001169 34 1 -0.000001380 -0.000001236 -0.000000614 35 1 -0.000000134 0.000004893 0.000001905 36 1 0.000000156 0.000005057 0.000001995 37 1 0.000000166 0.000001682 0.000000678 38 1 -0.000000769 -0.000001680 -0.000000805 39 1 -0.000004559 -0.000005968 -0.000002881 40 1 -0.000003607 -0.000002565 -0.000001447 41 1 -0.000002376 -0.000002420 -0.000001186 42 1 -0.000000258 0.000000990 0.000000400 43 1 0.000002460 0.000004231 0.000001943 44 1 0.000004248 0.000002432 0.000001440 45 1 0.000003252 0.000000102 0.000000396 46 1 -0.000005244 0.000001807 0.000000103 47 1 -0.000005183 0.000005195 0.000001435 48 1 -0.000004413 0.000003582 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007824 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000051 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 1.64D-11 DEPred=-5.67D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00242 0.00324 0.00383 0.00695 Eigenvalues --- 0.00848 0.01136 0.01335 0.01683 0.01781 Eigenvalues --- 0.01835 0.01889 0.01941 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02243 Eigenvalues --- 0.02251 0.02256 0.02271 0.02275 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02323 0.02562 Eigenvalues --- 0.02591 0.02651 0.03361 0.03840 0.04695 Eigenvalues --- 0.04845 0.04977 0.05398 0.05452 0.05611 Eigenvalues --- 0.05697 0.05954 0.05967 0.06582 0.06915 Eigenvalues --- 0.07554 0.08348 0.08500 0.09607 0.12741 Eigenvalues --- 0.15457 0.15577 0.15756 0.15892 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16022 Eigenvalues --- 0.16056 0.16073 0.16156 0.16421 0.17026 Eigenvalues --- 0.19148 0.19450 0.20674 0.22057 0.22234 Eigenvalues --- 0.22805 0.22942 0.23083 0.23607 0.24014 Eigenvalues --- 0.24152 0.24624 0.24959 0.25004 0.25093 Eigenvalues --- 0.25138 0.25691 0.25830 0.26278 0.26378 Eigenvalues --- 0.29535 0.30069 0.30491 0.31352 0.32747 Eigenvalues --- 0.33809 0.34254 0.34781 0.34957 0.35010 Eigenvalues --- 0.35085 0.35197 0.35379 0.35847 0.35950 Eigenvalues --- 0.35977 0.35992 0.36031 0.36098 0.36181 Eigenvalues --- 0.36404 0.36488 0.36621 0.37160 0.38498 Eigenvalues --- 0.39138 0.40133 0.41301 0.42339 0.42923 Eigenvalues --- 0.43235 0.44016 0.46119 0.46359 0.46945 Eigenvalues --- 0.47267 0.47574 0.47725 0.48032 0.48436 Eigenvalues --- 0.48867 0.49412 0.50353 0.52422 0.52845 Eigenvalues --- 0.53517 0.54166 0.54616 0.55868 0.60182 Eigenvalues --- 0.63776 0.67385 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.21323096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55826230D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 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2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.177465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902708 8.103372 6.707345 2 9 0 -1.696983 11.031362 3.033340 3 9 0 2.321652 9.168287 -0.073695 4 8 0 1.177099 8.315059 4.493217 5 7 0 1.079528 11.286933 4.980471 6 7 0 2.365810 11.070310 5.323314 7 7 0 2.157552 13.025836 4.211444 8 7 0 -0.480710 7.326366 6.511803 9 7 0 3.577553 4.015373 12.028192 10 6 0 2.968114 12.140414 4.841936 11 6 0 0.976267 12.449062 4.316306 12 6 0 0.046959 10.313908 5.241104 13 6 0 0.063437 9.133603 4.239869 14 6 0 -1.258359 8.319593 4.396133 15 6 0 -1.263107 7.089980 3.487259 16 6 0 -1.428192 7.895641 5.824562 17 6 0 -2.170604 7.374828 8.072469 18 6 0 -0.877316 7.027763 7.795506 19 6 0 2.820991 4.525348 11.312768 20 6 0 0.069016 6.385150 8.712405 21 6 0 -0.209819 6.269681 10.078386 22 6 0 0.686016 5.658864 10.933817 23 6 0 1.889908 5.153208 10.432350 24 6 0 2.181823 5.265630 9.070292 25 6 0 1.276043 5.876192 8.223206 26 6 0 0.193140 9.629451 2.812232 27 6 0 1.221558 9.170861 1.995435 28 6 0 1.318233 9.627098 0.694049 29 6 0 0.425096 10.532928 0.153633 30 6 0 -0.603143 11.000385 0.960325 31 6 0 -0.697115 10.542565 2.259219 32 1 0 4.028978 12.289643 4.956828 33 1 0 0.036025 12.825322 3.949126 34 1 0 0.990441 7.853022 5.328548 35 1 0 -2.085186 8.975621 4.125591 36 1 0 -2.727407 7.232269 8.982228 37 1 0 -1.128399 6.670616 10.482263 38 1 0 0.463797 5.576307 11.987628 39 1 0 3.111427 4.873791 8.683899 40 1 0 1.495518 5.957975 7.169271 41 1 0 1.937443 8.463507 2.382112 42 1 0 0.535733 10.864256 -0.867921 43 1 0 -1.327362 11.713846 0.596317 44 1 0 -0.907501 10.831615 5.209954 45 1 0 0.199447 9.921283 6.243554 46 1 0 -0.412970 6.452167 3.721813 47 1 0 -2.178867 6.518899 3.627760 48 1 0 -1.198214 7.387824 2.442294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850279 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646719 4.215435 4.784839 0.000000 5 N 5.382876 3.400831 5.619264 3.013133 0.000000 6 N 6.202866 4.663881 5.722530 3.113439 1.348699 7 N 7.487750 4.497032 5.768018 4.819969 2.185709 8 N 2.551088 5.225516 7.390175 2.792943 4.523871 9 N 9.328286 12.567903 13.213079 9.001406 10.430056 10 C 7.365054 5.124856 5.780561 4.238241 2.077108 11 C 6.296708 3.286661 5.643195 4.142657 1.342506 12 C 3.966972 2.903498 5.893535 2.414942 1.442535 13 C 3.993473 2.855920 4.869042 1.405149 2.493544 14 C 2.844703 3.066478 5.789310 2.437396 3.822600 15 C 3.752893 3.991088 5.463538 2.909876 5.033094 16 C 1.731084 4.206651 7.104252 2.955661 4.301397 17 C 1.711817 6.243987 9.474009 4.990209 5.952174 18 C 2.538354 6.275259 8.760112 4.096689 5.467558 19 C 8.171469 11.458151 12.306817 7.973115 9.426012 20 C 3.975386 7.547041 9.487664 4.770110 6.243072 21 C 4.688069 8.632377 10.857025 6.107472 7.268010 22 C 6.059507 9.846824 11.668619 6.984115 8.201971 23 C 6.748948 10.107612 11.255409 6.765996 8.246349 24 C 6.284008 9.205085 9.942976 5.590895 7.361914 25 C 4.971934 7.896162 8.987199 4.457654 6.311106 26 C 5.204334 2.363643 3.615496 2.349790 2.869528 27 C 6.352259 3.613391 2.343398 2.640698 3.661745 28 C 7.503187 4.066421 1.344167 4.021821 4.602766 29 C 7.741328 3.611699 2.347519 4.931170 4.929013 30 C 6.834393 2.344108 3.602805 4.781377 4.367502 31 C 5.531739 1.355701 4.055130 3.669497 3.334031 32 H 8.284772 6.170066 6.161493 4.913804 3.115324 33 H 6.208119 2.657118 5.897549 4.684075 2.125844 34 H 4.137676 4.753112 5.717191 0.972676 3.452657 35 H 2.845103 2.360039 6.090266 3.348730 4.011035 36 H 2.442262 7.133312 10.547554 6.047215 6.851796 37 H 4.410326 8.650194 11.382858 6.624816 7.513657 38 H 6.752837 10.705413 12.721221 8.010978 9.060388 39 H 7.106812 9.641851 9.785800 5.757235 7.679347 40 H 4.915333 7.282667 7.965497 3.580293 5.775957 41 H 6.501108 4.497448 2.583663 2.248761 3.931823 42 H 8.765273 4.498087 2.587781 5.970892 5.888808 43 H 7.270619 2.557633 4.499343 5.745425 5.019580 44 H 3.696802 2.323968 6.411788 3.345493 2.051404 45 H 3.625365 3.890270 6.706593 2.568937 2.057892 46 H 4.223585 4.805384 5.409376 2.567830 5.214090 47 H 3.538127 4.576885 6.401148 3.903551 5.931367 48 H 4.648437 3.724712 4.678643 3.272333 5.180107 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688500 0.000000 9 N 9.807948 12.012760 7.606755 0.000000 10 C 1.318946 1.355914 6.152877 10.864160 0.000000 11 C 2.201330 1.318749 5.760642 11.720366 2.083028 12 C 2.440486 3.587388 3.289151 9.909651 3.468228 13 C 3.197751 4.419910 2.953623 9.960084 4.223807 14 C 4.643351 5.818185 2.463189 10.008030 5.714936 15 C 5.690621 6.889103 3.133032 10.287504 6.726460 16 C 4.972346 6.463638 1.301575 8.865607 6.189601 17 C 6.464788 8.097798 2.300819 7.744352 7.717096 18 C 5.742106 7.617926 1.376355 6.843682 7.046283 19 C 8.883539 11.096272 6.464998 1.159436 9.994126 20 C 6.221891 8.289713 2.455756 5.377742 7.517205 21 C 7.231224 9.255867 3.729676 4.819526 8.484408 22 C 7.973907 10.081071 4.867856 3.501386 9.183108 23 C 7.832038 10.037409 5.070812 2.586411 9.013119 24 C 6.911440 9.155861 4.228662 3.501482 8.109248 25 C 6.047795 8.245526 2.849226 4.820530 7.316869 26 C 3.619683 4.165590 4.409660 11.309555 4.257360 27 C 3.999000 4.543964 5.166958 11.523279 4.468923 28 C 4.960885 4.962655 6.509672 12.847520 5.122874 29 C 5.548040 5.067724 7.178359 13.907611 5.570560 30 C 5.277807 4.721617 6.658251 13.739224 5.396337 31 C 4.364482 4.257574 5.336219 12.502394 4.759985 32 H 2.094568 2.144718 6.883992 10.893646 1.077451 33 H 3.224338 2.147066 6.088747 12.467114 3.140598 34 H 3.498945 5.419232 1.960036 8.142845 4.746548 35 H 5.062967 5.866212 3.314874 10.914292 6.005407 36 H 7.352487 8.954810 3.340584 7.705766 8.583173 37 H 7.627684 9.513647 4.076035 5.620159 8.860779 38 H 8.843914 10.901071 5.825759 3.483337 10.020980 39 H 7.088464 9.347115 4.861746 3.484028 8.221011 40 H 5.504628 7.690363 2.492035 5.631845 6.768130 41 H 3.953428 4.920341 4.918832 10.748149 4.542320 42 H 6.459337 5.753492 8.246826 14.915414 6.336207 43 H 6.033088 5.189901 7.413486 14.629163 6.054614 44 H 3.283959 3.899509 3.763473 10.633213 4.107162 45 H 2.619205 4.195461 2.695953 8.930476 3.815048 46 H 5.622604 7.075341 2.924527 9.531954 6.711376 47 H 6.651642 7.841266 3.442883 10.486718 7.717971 48 H 5.879052 6.795457 4.132734 11.228126 6.760450 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439675 1.547857 0.000000 14 C 4.696002 2.528858 1.560184 0.000000 15 C 5.867016 3.896916 2.550007 1.529059 0.000000 16 C 5.365622 2.892146 2.503750 1.499663 2.477767 17 C 7.054034 4.644610 4.772112 3.903873 4.682824 18 C 6.703065 4.263566 4.238176 3.656468 4.325933 19 C 10.730272 8.835597 8.880655 8.881286 9.192159 20 C 7.544523 5.242667 5.249535 4.912658 5.438152 21 C 8.531888 6.310388 6.508840 6.131034 6.724973 22 C 9.485910 7.381382 7.567718 7.321297 7.829330 23 C 9.564006 7.548398 7.584614 7.508229 7.869364 24 C 8.698014 6.686212 6.540777 6.558148 6.809263 25 C 7.652212 5.486064 5.286598 5.199990 5.509062 26 C 3.290248 2.527700 1.516850 2.516211 3.004202 27 C 4.024079 3.636015 2.525889 3.554995 3.567795 28 C 4.604473 4.771117 3.793533 4.696150 4.571904 29 C 4.615539 5.106204 4.334308 5.072640 5.081041 30 C 3.981936 4.383943 3.832050 4.406895 4.702362 31 C 3.265968 3.081813 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118607 6.635632 7.563220 33 H 1.077241 2.824275 3.703252 4.709230 5.898747 34 H 4.706211 2.636999 1.919492 2.478747 3.008498 35 H 4.633968 2.753439 2.157452 1.089591 2.153816 36 H 7.918520 5.584766 5.821843 4.936866 5.688507 37 H 8.708564 6.490362 6.815737 6.306901 7.008859 38 H 10.312448 8.254345 8.534778 8.253620 8.805095 39 H 9.001083 7.130123 6.869181 7.025206 7.145146 40 H 7.109377 4.978986 4.551579 4.566330 4.738002 41 H 4.533169 3.895093 2.722534 3.780231 3.653964 42 H 5.438924 6.153208 5.413662 6.115908 6.037266 43 H 4.436841 5.042086 4.676263 5.095519 5.453605 44 H 2.638810 1.086271 2.183353 2.663768 4.134485 45 H 3.272217 1.087342 2.157242 2.846678 4.213372 46 H 6.184348 4.175263 2.772264 2.157932 1.088373 47 H 6.752466 4.686072 3.498469 2.163384 1.088343 48 H 5.818627 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714149 3.014918 2.496354 3.708396 1.398923 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791333 24 C 5.521226 4.938420 3.753469 2.446477 2.417718 25 C 4.140599 3.761384 2.479113 3.709048 1.398310 26 C 3.835225 6.191987 5.722558 10.257513 6.734459 27 C 4.827999 7.187686 6.529851 10.533360 7.362488 28 C 6.071488 8.466746 7.874495 11.876167 8.738697 29 C 6.522990 8.911746 8.507683 12.897969 9.517533 30 C 5.829318 8.135367 7.910537 12.681635 9.046930 31 C 4.500262 6.782301 6.560242 11.425879 7.714576 32 H 7.059811 8.502790 7.734158 10.106507 8.040442 33 H 5.473843 7.181856 7.017159 11.439791 8.010352 34 H 2.469338 4.213072 3.202413 7.087680 3.801863 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478343 1.076110 2.207480 6.598754 2.934347 37 H 4.825427 2.718311 2.721996 4.570513 2.155850 38 H 6.851447 5.050071 4.634566 2.667642 3.396640 39 H 6.157558 5.876128 4.619406 2.667718 3.397246 40 H 3.756444 4.032827 2.677118 4.580160 2.144447 41 H 4.847725 7.102214 6.268099 9.800325 6.919769 42 H 7.580172 9.971507 9.579684 13.920249 10.585975 43 H 6.474828 8.685101 8.601757 13.554543 9.808963 44 H 3.044472 4.662488 4.599487 9.534935 5.743849 45 H 2.632108 3.930204 3.455492 7.854013 4.314681 46 H 2.745150 4.782132 4.140278 8.473118 5.014261 47 H 2.699050 4.526381 4.395803 9.382546 5.560979 48 H 3.427901 5.713544 5.374895 10.150521 6.474992 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782584 2.404133 1.382309 0.000000 26 C 8.015449 9.053653 8.998998 7.884232 6.673700 27 C 8.706307 9.618503 9.368551 8.137969 7.045774 28 C 10.083302 10.999974 10.732056 9.483124 8.411854 29 C 10.820310 11.833720 11.693548 10.504157 9.355603 30 C 10.279752 11.387024 11.407192 10.315765 9.085050 31 C 8.923809 10.050485 10.126101 9.084330 7.825441 32 H 8.968706 9.532420 9.245846 8.346815 7.705857 33 H 8.978012 10.028286 10.214226 9.379751 8.252019 34 H 5.148645 6.027109 5.843529 4.702620 3.516883 35 H 6.802564 8.064265 8.377793 7.511423 6.139607 36 H 2.909706 4.235063 5.267347 5.289231 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152137 3.399851 3.862713 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285906 9.086460 8.704405 7.417405 6.422618 42 H 11.894856 12.899601 12.733655 11.524856 10.396029 43 H 10.990790 12.148267 12.253176 11.211695 9.951148 44 H 6.708177 7.877770 8.206292 7.444886 6.197078 45 H 5.311085 6.356377 6.567968 5.796151 4.630425 46 H 6.362436 7.338262 7.212617 6.061934 4.842215 47 H 6.749062 7.894661 8.045029 7.085722 5.785118 48 H 7.780557 8.868234 8.852740 7.736842 6.467296 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382125 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137078 5.135977 5.710392 6.256572 6.252262 33 H 3.395704 4.310161 4.740066 4.451092 3.559757 34 H 3.181704 3.591623 4.973267 5.855020 5.614871 35 H 2.709830 3.938304 4.876799 4.950068 4.039187 36 H 7.234979 8.256375 9.528711 9.938647 9.113842 37 H 8.326497 9.154222 10.513608 11.136041 10.473305 38 H 10.034397 10.646077 12.028463 12.830161 12.335332 39 H 8.099949 8.171411 9.468219 10.583366 10.535026 40 H 5.844631 6.096414 7.444622 8.443646 8.269298 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158252 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899255 4.198110 5.176693 5.237500 4.263856 45 H 3.443715 4.433323 5.668795 6.124718 5.451709 46 H 3.360037 3.611559 4.716420 5.485150 5.324310 47 H 3.995878 4.610887 5.522434 5.912919 5.448104 48 H 2.664135 3.038783 3.795157 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715359 0.000000 33 H 2.933303 4.152841 0.000000 34 H 4.416137 5.390222 5.247618 0.000000 35 H 2.804533 7.004049 4.398963 3.488096 0.000000 36 H 7.763955 9.350380 8.015667 5.249486 5.199870 37 H 9.099256 9.418198 9.050866 5.696345 6.829039 38 H 10.984234 10.354301 10.832762 7.057204 8.936682 39 H 9.376380 8.350318 9.752077 4.963141 8.037908 40 H 7.066450 7.169613 7.723983 2.689715 5.584945 41 H 3.358345 5.063892 5.009627 3.154520 4.414015 42 H 3.376744 6.939898 5.224886 6.904384 5.947380 43 H 2.129402 6.930799 3.786229 6.532395 4.530778 44 H 2.972314 5.153517 2.540629 3.533874 2.451020 45 H 4.130950 4.682959 3.704666 2.395957 3.255702 46 H 4.353307 7.438568 6.392995 2.552166 3.054041 47 H 4.500932 8.579351 6.691786 3.836284 2.508405 48 H 3.199533 7.594357 5.775836 3.651997 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263269 0.000000 38 H 4.685982 2.449229 0.000000 39 H 6.304236 4.943563 4.291631 0.000000 40 H 4.769039 4.285874 4.942337 2.465910 0.000000 41 H 8.175470 8.844564 10.137727 7.346891 5.421243 42 H 10.993855 12.214035 13.900818 11.565341 9.465159 43 H 9.610835 11.099806 13.062910 11.484693 9.181635 44 H 5.522445 6.720116 8.685367 7.982214 5.776313 45 H 4.826759 5.504241 7.207155 6.317600 4.271365 46 H 5.799754 6.801709 8.358203 6.287681 3.971337 47 H 5.429560 6.936189 8.818137 7.500542 5.134008 48 H 6.718137 8.072197 9.856839 7.990682 5.625386 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517324 0.000000 44 H 4.658147 6.246964 4.715958 0.000000 45 H 4.478446 7.181599 6.118473 1.767023 0.000000 46 H 3.371162 6.436787 6.187900 4.651741 4.332320 47 H 4.719868 6.816328 6.074717 4.766470 4.906626 48 H 3.315579 5.103888 4.705187 4.427658 4.777180 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840210788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441679998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 425. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2750 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2604 46. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000144 0.000005939 0.000002316 2 9 0.000003008 0.000004436 0.000002029 3 9 -0.000002956 -0.000002523 -0.000001327 4 8 -0.000001126 -0.000001369 -0.000000503 5 7 0.000005232 -0.000000956 -0.000000006 6 7 0.000004634 -0.000003793 -0.000000950 7 7 0.000007286 -0.000002932 -0.000000519 8 7 -0.000001537 0.000001359 0.000000257 9 7 -0.000003748 -0.000007602 -0.000003480 10 6 0.000006602 -0.000005438 -0.000000880 11 6 0.000006326 -0.000001240 0.000000259 12 6 0.000003304 0.000000675 0.000000595 13 6 0.000000258 0.000000812 0.000000273 14 6 -0.000001171 0.000003304 0.000001201 15 6 -0.000004225 0.000003495 0.000000924 16 6 -0.000000959 0.000003119 0.000001206 17 6 -0.000000371 0.000004302 0.000001676 18 6 -0.000000992 0.000001698 0.000000466 19 6 -0.000003196 -0.000006061 -0.000002608 20 6 -0.000001577 -0.000000233 -0.000000139 21 6 -0.000000920 0.000000066 -0.000000190 22 6 -0.000001487 -0.000001753 -0.000000926 23 6 -0.000002578 -0.000004121 -0.000001919 24 6 -0.000003640 -0.000004296 -0.000002225 25 6 -0.000002956 -0.000002416 -0.000001262 26 6 0.000000368 0.000000735 0.000000169 27 6 -0.000001404 -0.000000922 -0.000000432 28 6 -0.000001250 -0.000001070 -0.000000356 29 6 -0.000000093 0.000001049 0.000000225 30 6 0.000001200 0.000002870 0.000001275 31 6 0.000001334 0.000002642 0.000001372 32 1 0.000006923 -0.000006851 -0.000001910 33 1 0.000007198 0.000000883 0.000001190 34 1 -0.000001374 -0.000001139 -0.000000761 35 1 -0.000000118 0.000004905 0.000001907 36 1 0.000000168 0.000005059 0.000002053 37 1 0.000000265 0.000001719 0.000000693 38 1 -0.000000748 -0.000001660 -0.000000652 39 1 -0.000004551 -0.000006034 -0.000002870 40 1 -0.000003638 -0.000002625 -0.000001390 41 1 -0.000002470 -0.000002282 -0.000001235 42 1 -0.000000235 0.000001025 0.000000290 43 1 0.000002431 0.000004248 0.000001930 44 1 0.000004184 0.000002396 0.000001454 45 1 0.000003283 0.000000023 0.000000372 46 1 -0.000005252 0.000001811 0.000000095 47 1 -0.000005181 0.000005191 0.000001433 48 1 -0.000004396 0.000003554 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007602 RMS 0.000002885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000083 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= 1.59D-10 DEPred=-2.18D-11 R=-7.29D+00 Trust test=-7.29D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00238 0.00286 0.00354 0.00696 Eigenvalues --- 0.00846 0.01133 0.01329 0.01683 0.01776 Eigenvalues --- 0.01833 0.01886 0.01941 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02243 Eigenvalues --- 0.02251 0.02256 0.02272 0.02275 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02323 0.02551 Eigenvalues --- 0.02582 0.02655 0.03359 0.03823 0.04698 Eigenvalues --- 0.04843 0.04977 0.05401 0.05445 0.05611 Eigenvalues --- 0.05696 0.05937 0.05970 0.06582 0.06909 Eigenvalues --- 0.07538 0.08296 0.08471 0.09611 0.12728 Eigenvalues --- 0.15382 0.15526 0.15747 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16047 0.16073 0.16156 0.16409 0.17037 Eigenvalues --- 0.19151 0.19445 0.20715 0.22057 0.22250 Eigenvalues --- 0.22770 0.22940 0.23081 0.23619 0.24024 Eigenvalues --- 0.24188 0.24629 0.24962 0.25001 0.25096 Eigenvalues --- 0.25141 0.25705 0.25814 0.26233 0.26323 Eigenvalues --- 0.29493 0.30062 0.30466 0.31343 0.32737 Eigenvalues --- 0.33787 0.34302 0.34781 0.34955 0.35008 Eigenvalues --- 0.35082 0.35178 0.35379 0.35846 0.35950 Eigenvalues --- 0.35980 0.35993 0.36029 0.36094 0.36179 Eigenvalues --- 0.36414 0.36488 0.36618 0.37169 0.38530 Eigenvalues --- 0.39135 0.40100 0.41293 0.42341 0.42914 Eigenvalues --- 0.43285 0.43927 0.46115 0.46349 0.46938 Eigenvalues --- 0.47248 0.47569 0.47696 0.48021 0.48363 Eigenvalues --- 0.48857 0.49394 0.50371 0.52386 0.52840 Eigenvalues --- 0.53500 0.54138 0.54579 0.55884 0.60213 Eigenvalues --- 0.63782 0.67448 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.31212990D-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: 0.33576 0.66424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 -0.00000 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0.00000 -0.00000 -0.01723 D79 -0.00480 0.00000 -0.00000 0.00000 -0.00000 -0.00480 D80 3.12316 -0.00000 -0.00000 0.00000 -0.00000 3.12316 D81 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D82 -0.00602 -0.00000 0.00000 0.00000 0.00000 -0.00602 D83 0.00208 0.00000 0.00000 -0.00000 0.00000 0.00208 D84 3.13676 -0.00000 0.00000 -0.00000 0.00000 3.13676 D85 0.00442 -0.00000 -0.00000 -0.00000 -0.00000 0.00442 D86 3.13881 -0.00000 -0.00000 0.00000 -0.00000 3.13881 D87 -3.12371 -0.00000 0.00000 -0.00000 0.00000 -3.12371 D88 0.01067 0.00000 0.00000 -0.00000 0.00000 0.01067 D89 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D90 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D91 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D92 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13571 D93 -3.14046 0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D96 -3.14043 0.00000 0.00000 -0.00000 0.00000 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-0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.327808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103402 6.707355 2 9 0 -1.696997 11.031349 3.033324 3 9 0 2.321669 9.168292 -0.073684 4 8 0 1.177102 8.315078 4.493228 5 7 0 1.079511 11.286945 4.980477 6 7 0 2.365785 11.070336 5.323356 7 7 0 2.157542 13.025842 4.211448 8 7 0 -0.480710 7.326361 6.511800 9 7 0 3.577547 4.015334 12.028171 10 6 0 2.968095 12.140436 4.841975 11 6 0 0.976259 12.449062 4.316289 12 6 0 0.046942 10.313918 5.241101 13 6 0 0.063434 9.133610 4.239869 14 6 0 -1.258356 8.319589 4.396131 15 6 0 -1.263090 7.089972 3.487263 16 6 0 -1.428190 7.895643 5.824562 17 6 0 -2.170591 7.374859 8.072479 18 6 0 -0.877310 7.027773 7.795508 19 6 0 2.820987 4.525318 11.312752 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209794 6.269716 10.078391 22 6 0 0.686038 5.658889 10.933817 23 6 0 1.889907 5.153189 10.432339 24 6 0 2.181802 5.265578 9.070273 25 6 0 1.276024 5.876150 8.223191 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221565 9.170867 1.995441 28 6 0 1.318243 9.627099 0.694053 29 6 0 0.425100 10.532918 0.153629 30 6 0 -0.603147 11.000370 0.960313 31 6 0 -0.697121 10.542556 2.259209 32 1 0 4.028955 12.289674 4.956893 33 1 0 0.036024 12.825310 3.949079 34 1 0 0.990441 7.853035 5.328555 35 1 0 -2.085187 8.975610 4.125584 36 1 0 -2.727388 7.232312 8.982244 37 1 0 -1.128356 6.670685 10.482277 38 1 0 0.463836 5.576358 11.987634 39 1 0 3.111387 4.873705 8.683871 40 1 0 1.495482 5.957908 7.169251 41 1 0 1.937455 8.463522 2.382125 42 1 0 0.535739 10.864241 -0.867927 43 1 0 -1.327370 11.713823 0.596299 44 1 0 -0.907520 10.831621 5.209940 45 1 0 0.199422 9.921296 6.243553 46 1 0 -0.412949 6.452166 3.721826 47 1 0 -2.178846 6.518884 3.627763 48 1 0 -1.198193 7.387811 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382845 3.400842 5.619269 3.013126 0.000000 6 N 6.202825 4.663900 5.722566 3.113443 1.348699 7 N 7.487722 4.497049 5.768013 4.819954 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523877 9 N 9.328286 12.567918 13.213065 9.001405 10.430076 10 C 7.365016 5.124878 5.780589 4.238235 2.077108 11 C 6.296685 3.286671 5.643176 4.142640 1.342506 12 C 3.966944 2.903499 5.893537 2.414940 1.442534 13 C 3.993462 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752910 3.991089 5.463539 2.909877 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301392 17 C 1.711817 6.243982 9.474005 4.990201 5.952147 18 C 2.538354 6.275262 8.760107 4.096684 5.467549 19 C 8.171469 11.458165 12.306804 7.973114 9.426030 20 C 3.975386 7.547047 9.487657 4.770106 6.243072 21 C 4.688070 8.632375 10.857010 6.107457 7.267986 22 C 6.059508 9.846826 11.668602 6.984102 8.201957 23 C 6.748947 10.107624 11.255398 6.765994 8.246362 24 C 6.284006 9.205105 9.942972 5.590905 7.361952 25 C 4.971932 7.896180 8.987197 4.457666 6.311142 26 C 5.204327 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602773 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834387 2.344107 3.602805 4.781377 4.367514 31 C 5.531730 1.355701 4.055129 3.669497 3.334042 32 H 8.284731 6.170091 6.161538 4.913803 3.115324 33 H 6.208105 2.657116 5.897506 4.684052 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360040 6.090267 3.348731 4.011038 36 H 2.442263 7.133305 10.547550 6.047205 6.851763 37 H 4.410328 8.650182 11.382838 6.624792 7.513609 38 H 6.752839 10.705410 12.721200 8.010959 9.060359 39 H 7.106810 9.641878 9.785801 5.757256 7.679407 40 H 4.915329 7.282694 7.965504 3.580324 5.776020 41 H 6.501105 4.497448 2.583663 2.248761 3.931822 42 H 8.765271 4.498087 2.587781 5.970893 5.888820 43 H 7.270612 2.557632 4.499343 5.745425 5.019594 44 H 3.696777 2.323967 6.411786 3.345492 2.051405 45 H 3.625325 3.890269 6.706596 2.568937 2.057891 46 H 4.223601 4.805385 5.409378 2.567833 5.214089 47 H 3.538155 4.576885 6.401148 3.903553 5.931368 48 H 4.648453 3.724713 4.678643 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688503 0.000000 9 N 9.807953 12.012777 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864166 0.000000 11 C 2.201330 1.318749 5.760650 11.720392 2.083028 12 C 2.440485 3.587388 3.289162 9.909674 3.468228 13 C 3.197760 4.419905 2.953627 9.960089 4.223811 14 C 4.643355 5.818185 2.463187 10.008026 5.714939 15 C 5.690630 6.889101 3.133021 10.287481 6.726466 16 C 4.972336 6.463633 1.301575 8.865605 6.189593 17 C 6.464745 8.097772 2.300819 7.744352 7.717057 18 C 5.742083 7.617916 1.376355 6.843681 7.046263 19 C 8.883542 11.096286 6.464996 1.159436 9.994128 20 C 6.221875 8.289711 2.455756 5.377742 7.517190 21 C 7.231176 9.255838 3.729674 4.819526 8.484361 22 C 7.973868 10.081050 4.867854 3.501386 9.183069 23 C 7.832035 10.037418 5.070811 2.586411 9.013116 24 C 6.911472 9.155898 4.228662 3.501481 8.109280 25 C 6.047825 8.245560 2.849226 4.820530 7.316898 26 C 3.619707 4.165590 4.409662 11.309557 4.257378 27 C 3.999030 4.543959 5.166956 11.523273 4.468944 28 C 4.960920 4.962655 6.509670 12.847513 5.122903 29 C 5.548077 5.067733 7.178359 13.907608 5.570595 30 C 5.277841 4.721633 6.658253 13.739228 5.396371 31 C 4.364510 4.257587 5.336223 12.502401 4.760011 32 H 2.094568 2.144718 6.883988 10.893642 1.077452 33 H 3.224338 2.147066 6.088759 12.467148 3.140598 34 H 3.498946 5.419223 1.960036 8.142844 4.746544 35 H 5.062973 5.866217 3.314875 10.914292 6.005414 36 H 7.352435 8.954777 3.340584 7.705766 8.583124 37 H 7.627608 9.513592 4.076033 5.620160 8.860704 38 H 8.843857 10.901034 5.825757 3.483337 10.020922 39 H 7.088527 9.347177 4.861746 3.484027 8.221074 40 H 5.504696 7.690424 2.492036 5.631846 6.768194 41 H 3.953453 4.920327 4.918829 10.748138 4.542332 42 H 6.459376 5.753504 8.246826 14.915410 6.336246 43 H 6.033121 5.189924 7.413489 14.629171 6.054650 44 H 3.283957 3.899512 3.763490 10.633244 4.107162 45 H 2.619196 4.195461 2.695964 8.930505 3.815043 46 H 5.622611 7.075335 2.924511 9.531924 6.711378 47 H 6.651648 7.841265 3.442870 10.486690 7.717976 48 H 5.879067 6.795458 4.132724 11.228101 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054018 4.644591 4.772104 3.903873 4.682833 18 C 6.703063 4.263565 4.238174 3.656466 4.325929 19 C 10.730294 8.835618 8.880660 8.881282 9.192138 20 C 7.544529 5.242675 5.249535 4.912656 5.438141 21 C 8.531873 6.310377 6.508831 6.131031 6.724969 22 C 9.485903 7.381379 7.567712 7.321293 7.829321 23 C 9.564025 7.548416 7.584618 7.508225 7.869345 24 C 8.698054 6.686249 6.540792 6.558146 6.809236 25 C 7.652249 5.486100 5.286613 5.199988 5.509036 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024061 3.636015 2.525889 3.554996 3.567796 28 C 4.604457 4.771118 3.793533 4.696150 4.571905 29 C 4.615531 5.106206 4.334308 5.072640 5.081041 30 C 3.981935 4.383945 3.832051 4.406895 4.702362 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635637 7.563230 33 H 1.077241 2.824275 3.703236 4.709224 5.898734 34 H 4.706203 2.637003 1.919493 2.478745 3.008492 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918498 5.584743 5.821833 4.936867 5.688518 37 H 8.708527 6.490331 6.815718 6.306897 7.008863 38 H 10.312428 8.254332 8.534766 8.253616 8.805090 39 H 9.001143 7.130176 6.869204 7.025203 7.145112 40 H 7.109435 4.979042 4.551607 4.566329 4.737966 41 H 4.533147 3.895093 2.722534 3.780231 3.653965 42 H 5.438916 6.153210 5.413662 6.115909 6.037266 43 H 4.436847 5.042088 4.676264 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846673 4.213368 46 H 6.184338 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257515 6.734459 27 C 4.827998 7.187681 6.529847 10.533354 7.362483 28 C 6.071487 8.466742 7.874491 11.876160 8.738692 29 C 6.522989 8.911742 8.507681 12.897967 9.517531 30 C 5.829318 8.135362 7.910536 12.681639 9.046931 31 C 4.500262 6.782296 6.560242 11.425886 7.714578 32 H 7.059801 8.502744 7.734131 10.106500 8.040419 33 H 5.473844 7.181852 7.017166 11.439823 8.010368 34 H 2.469335 4.213063 3.202407 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847724 7.102209 6.268094 9.800315 6.919762 42 H 7.580172 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685097 8.601757 13.554550 9.808966 44 H 3.044475 4.662477 4.599493 9.534964 5.743865 45 H 2.632098 3.930175 3.455487 7.854040 4.314690 46 H 2.745149 4.782139 4.140271 8.473089 5.014245 47 H 2.699051 4.526396 4.395800 9.382520 5.560967 48 H 3.427901 5.713552 5.374891 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053645 8.998999 7.884242 6.673711 27 C 8.706293 9.618490 9.368546 8.137972 7.045779 28 C 10.083289 10.999961 10.732049 9.483125 8.411856 29 C 10.820300 11.833711 11.693546 10.504162 9.355608 30 C 10.279745 11.387019 11.407195 10.315776 9.085060 31 C 8.923803 10.050481 10.126106 9.084343 7.825454 32 H 8.968647 9.532367 9.245834 8.346844 7.705882 33 H 8.978012 10.028293 10.214253 9.379794 8.252058 34 H 5.148632 6.027097 5.843527 4.702630 3.516896 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086443 8.704396 7.417404 6.422620 42 H 11.894846 12.899591 12.733652 11.524859 10.396034 43 H 10.990785 12.148264 12.253182 11.211708 9.951160 44 H 6.708176 7.877777 8.206317 7.444926 6.197116 45 H 5.311071 6.356374 6.567991 5.796196 4.630469 46 H 6.362427 7.338248 7.212591 6.061899 4.842181 47 H 6.749063 7.894655 8.045006 7.085686 5.785084 48 H 7.780552 8.868224 8.852720 7.736815 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137103 5.136009 5.710435 6.256621 6.252305 33 H 3.395675 4.310123 4.740025 4.451055 3.559729 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234972 8.256369 9.528706 9.938643 9.113837 37 H 8.326479 9.154202 10.513589 11.136024 10.473290 38 H 10.034385 10.646059 12.028445 12.830147 12.335322 39 H 8.099967 8.171421 9.468226 10.583377 10.535043 40 H 5.844653 6.096429 7.444634 8.443660 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263853 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360038 3.611561 4.716421 5.485152 5.324310 47 H 3.995878 4.610888 5.522434 5.912919 5.448103 48 H 2.664135 3.038783 3.795157 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715392 0.000000 33 H 2.933280 4.152841 0.000000 34 H 4.416138 5.390219 5.247607 0.000000 35 H 2.804533 7.004058 4.398964 3.488095 0.000000 36 H 7.763949 9.350322 8.015660 5.249476 5.199871 37 H 9.099241 9.418107 9.050848 5.696323 6.829037 38 H 10.984225 10.354227 10.832760 7.057189 8.936681 39 H 9.376400 8.350383 9.752134 4.963161 8.037910 40 H 7.066472 7.169677 7.724036 2.689747 5.584947 41 H 3.358345 5.063916 5.009589 3.154517 4.414016 42 H 3.376744 6.939952 5.224850 6.904383 5.947380 43 H 2.129402 6.930844 3.786210 6.532395 4.530778 44 H 2.972312 5.153517 2.540637 3.533880 2.451022 45 H 4.130950 4.682951 3.704673 2.395963 3.255696 46 H 4.353308 7.438575 6.392979 2.552159 3.054041 47 H 4.500931 8.579358 6.691778 3.836278 2.508405 48 H 3.199533 7.594375 5.775818 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844542 10.137706 7.346898 5.421256 42 H 10.993852 12.214018 13.900804 11.565351 9.465170 43 H 9.610830 11.099793 13.062903 11.484712 9.181653 44 H 5.522429 6.720096 8.685365 7.982267 5.776366 45 H 4.826725 5.504202 7.207140 6.317663 4.271433 46 H 5.799763 6.801710 8.358193 6.287637 3.971290 47 H 5.429580 6.936204 8.818139 7.500494 5.133958 48 H 6.718148 8.072200 9.856833 7.990648 5.625353 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371165 6.436788 6.187901 4.651743 4.332317 47 H 4.719869 6.816328 6.074716 4.766472 4.906620 48 H 3.315579 5.103888 4.705187 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840138366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441607584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000007 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 89. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000005909 0.000002320 2 9 0.000002957 0.000004410 0.000002069 3 9 -0.000002901 -0.000002567 -0.000001336 4 8 -0.000001145 -0.000001366 -0.000000654 5 7 0.000005129 -0.000001288 0.000000059 6 7 0.000004578 -0.000003806 -0.000001035 7 7 0.000007639 -0.000003071 -0.000000421 8 7 -0.000001504 0.000001325 0.000000364 9 7 -0.000003737 -0.000007583 -0.000003441 10 6 0.000006461 -0.000005042 -0.000001084 11 6 0.000006524 -0.000001077 0.000000449 12 6 0.000003331 0.000000670 0.000000605 13 6 0.000000280 0.000000713 0.000000305 14 6 -0.000001209 0.000003283 0.000001146 15 6 -0.000004208 0.000003498 0.000000891 16 6 -0.000000890 0.000003235 0.000001193 17 6 -0.000000293 0.000004203 0.000001633 18 6 -0.000001050 0.000001810 0.000000485 19 6 -0.000003151 -0.000006103 -0.000002625 20 6 -0.000001652 -0.000000213 -0.000000239 21 6 -0.000000895 0.000000046 -0.000000112 22 6 -0.000001422 -0.000001848 -0.000000878 23 6 -0.000002712 -0.000004051 -0.000001927 24 6 -0.000003512 -0.000004310 -0.000002129 25 6 -0.000002998 -0.000002385 -0.000001309 26 6 0.000000150 0.000000836 0.000000345 27 6 -0.000001352 -0.000000932 -0.000000513 28 6 -0.000001406 -0.000000872 -0.000000463 29 6 -0.000000146 0.000001016 0.000000358 30 6 0.000001350 0.000002789 0.000001231 31 6 0.000001457 0.000002672 0.000001218 32 1 0.000006835 -0.000006906 -0.000001935 33 1 0.000007062 0.000000910 0.000001153 34 1 -0.000001376 -0.000001217 -0.000000644 35 1 -0.000000132 0.000004907 0.000001897 36 1 0.000000162 0.000005063 0.000002003 37 1 0.000000225 0.000001688 0.000000682 38 1 -0.000000753 -0.000001679 -0.000000712 39 1 -0.000004545 -0.000006004 -0.000002868 40 1 -0.000003622 -0.000002588 -0.000001416 41 1 -0.000002413 -0.000002372 -0.000001214 42 1 -0.000000251 0.000001006 0.000000352 43 1 0.000002462 0.000004228 0.000001942 44 1 0.000004165 0.000002423 0.000001427 45 1 0.000003234 0.000000077 0.000000409 46 1 -0.000005235 0.000001796 0.000000105 47 1 -0.000005189 0.000005186 0.000001432 48 1 -0.000004413 0.000003583 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007639 RMS 0.000002882 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 0.000000023 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= -1.22D-10 DEPred=-4.33D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00240 0.00314 0.00355 0.00693 Eigenvalues --- 0.00845 0.01134 0.01326 0.01684 0.01779 Eigenvalues --- 0.01836 0.01889 0.01942 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02251 0.02256 0.02272 0.02275 0.02282 Eigenvalues --- 0.02298 0.02312 0.02316 0.02323 0.02559 Eigenvalues --- 0.02592 0.02662 0.03360 0.03846 0.04701 Eigenvalues --- 0.04845 0.04977 0.05395 0.05449 0.05612 Eigenvalues --- 0.05697 0.05962 0.05968 0.06589 0.06937 Eigenvalues --- 0.07551 0.08346 0.08490 0.09619 0.12746 Eigenvalues --- 0.15462 0.15567 0.15785 0.15894 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16026 Eigenvalues --- 0.16047 0.16074 0.16157 0.16443 0.17041 Eigenvalues --- 0.19164 0.19451 0.20654 0.22058 0.22235 Eigenvalues --- 0.22816 0.22927 0.23088 0.23605 0.24018 Eigenvalues --- 0.24177 0.24613 0.24962 0.25002 0.25086 Eigenvalues --- 0.25145 0.25709 0.25836 0.26269 0.26389 Eigenvalues --- 0.29539 0.30073 0.30488 0.31366 0.32744 Eigenvalues --- 0.33812 0.34254 0.34789 0.34957 0.35010 Eigenvalues --- 0.35086 0.35197 0.35385 0.35850 0.35949 Eigenvalues --- 0.35983 0.35993 0.36031 0.36100 0.36193 Eigenvalues --- 0.36408 0.36488 0.36614 0.37170 0.38506 Eigenvalues --- 0.39147 0.40134 0.41330 0.42348 0.42918 Eigenvalues --- 0.43264 0.43974 0.46118 0.46364 0.46956 Eigenvalues --- 0.47248 0.47590 0.47672 0.48025 0.48402 Eigenvalues --- 0.48858 0.49445 0.50383 0.52407 0.52820 Eigenvalues --- 0.53529 0.54136 0.54609 0.55856 0.60171 Eigenvalues --- 0.63769 0.67372 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.16122125D-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= 1.76893181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 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3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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=-9.006473D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103398 6.707352 2 9 0 -1.696994 11.031350 3.033328 3 9 0 2.321669 9.168296 -0.073685 4 8 0 1.177102 8.315072 4.493225 5 7 0 1.079512 11.286941 4.980477 6 7 0 2.365789 11.070329 5.323344 7 7 0 2.157537 13.025844 4.211451 8 7 0 -0.480710 7.326358 6.511798 9 7 0 3.577548 4.015343 12.028175 10 6 0 2.968095 12.140433 4.841966 11 6 0 0.976255 12.449063 4.316298 12 6 0 0.046945 10.313912 5.241102 13 6 0 0.063435 9.133607 4.239869 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263092 7.089971 3.487261 16 6 0 -1.428191 7.895640 5.824560 17 6 0 -2.170592 7.374855 8.072477 18 6 0 -0.877311 7.027770 7.795506 19 6 0 2.820988 4.525325 11.312755 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209794 6.269719 10.078391 22 6 0 0.686038 5.658894 10.933818 23 6 0 1.889907 5.153194 10.432341 24 6 0 2.181801 5.265578 9.070275 25 6 0 1.276023 5.876148 8.223192 26 6 0 0.193141 9.629452 2.812231 27 6 0 1.221566 9.170867 1.995440 28 6 0 1.318244 9.627101 0.694053 29 6 0 0.425102 10.532923 0.153631 30 6 0 -0.603144 11.000374 0.960317 31 6 0 -0.697118 10.542557 2.259211 32 1 0 4.028956 12.289670 4.956876 33 1 0 0.036017 12.825313 3.949099 34 1 0 0.990441 7.853029 5.328552 35 1 0 -2.085187 8.975609 4.125583 36 1 0 -2.727390 7.232308 8.982241 37 1 0 -1.128356 6.670690 10.482276 38 1 0 0.463836 5.576366 11.987636 39 1 0 3.111386 4.873705 8.683873 40 1 0 1.495481 5.957903 7.169251 41 1 0 1.937455 8.463520 2.382122 42 1 0 0.535742 10.864250 -0.867924 43 1 0 -1.327367 11.713830 0.596305 44 1 0 -0.907518 10.831616 5.209944 45 1 0 0.199428 9.921289 6.243553 46 1 0 -0.412953 6.452164 3.721822 47 1 0 -2.178849 6.518885 3.627759 48 1 0 -1.198194 7.387811 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382847 3.400838 5.619267 3.013129 0.000000 6 N 6.202831 4.663893 5.722551 3.113441 1.348698 7 N 7.487721 4.497042 5.768015 4.819960 2.185708 8 N 2.551088 5.225521 7.390173 2.792944 4.523876 9 N 9.328286 12.567913 13.213068 9.001405 10.430071 10 C 7.365020 5.124870 5.780578 4.238238 2.077108 11 C 6.296683 3.286667 5.643183 4.142647 1.342506 12 C 3.966945 2.903499 5.893536 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752909 3.991089 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243980 9.474006 4.990202 5.952148 18 C 2.538353 6.275259 8.760108 4.096684 5.467548 19 C 8.171469 11.458160 12.306808 7.973113 9.426025 20 C 3.975386 7.547044 9.487659 4.770106 6.243070 21 C 4.688070 8.632370 10.857011 6.107457 7.267982 22 C 6.059507 9.846821 11.668604 6.984101 8.201952 23 C 6.748947 10.107620 11.255400 6.765993 8.246358 24 C 6.284007 9.205102 9.942976 5.590905 7.361950 25 C 4.971932 7.896178 8.987201 4.457666 6.311141 26 C 5.204327 2.363644 3.615496 2.349790 2.869532 27 C 6.352255 3.613391 2.343398 2.640699 3.661747 28 C 7.503185 4.066421 1.344167 4.021822 4.602770 29 C 7.741325 3.611699 2.347519 4.931170 4.929020 30 C 6.834386 2.344108 3.602805 4.781377 4.367510 31 C 5.531730 1.355701 4.055130 3.669497 3.334038 32 H 8.284736 6.170081 6.161521 4.913804 3.115324 33 H 6.208099 2.657116 5.897522 4.684061 2.125844 34 H 4.137668 4.753113 5.717190 0.972676 3.452657 35 H 2.845103 2.360040 6.090267 3.348731 4.011037 36 H 2.442263 7.133303 10.547551 6.047206 6.851764 37 H 4.410327 8.650176 11.382838 6.624791 7.513604 38 H 6.752838 10.705404 12.721201 8.010959 9.060353 39 H 7.106810 9.641877 9.785806 5.757256 7.679405 40 H 4.915329 7.282693 7.965509 3.580325 5.776020 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765271 4.498088 2.587781 5.970893 5.888815 43 H 7.270612 2.557632 4.499343 5.745425 5.019588 44 H 3.696775 2.323968 6.411787 3.345492 2.051405 45 H 3.625330 3.890270 6.706594 2.568936 2.057891 46 H 4.223599 4.805386 5.409381 2.567832 5.214090 47 H 3.538154 4.576885 6.401151 3.903553 5.931368 48 H 4.648452 3.724714 4.678645 3.272332 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688504 0.000000 9 N 9.807954 12.012773 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864167 0.000000 11 C 2.201330 1.318749 5.760648 11.720384 2.083028 12 C 2.440485 3.587388 3.289159 9.909667 3.468228 13 C 3.197757 4.419907 2.953626 9.960087 4.223810 14 C 4.643354 5.818185 2.463187 10.008027 5.714938 15 C 5.690627 6.889103 3.133022 10.287486 6.726465 16 C 4.972339 6.463633 1.301575 8.865606 6.189595 17 C 6.464752 8.097771 2.300820 7.744352 7.717062 18 C 5.742088 7.617916 1.376355 6.843682 7.046266 19 C 8.883543 11.096283 6.464997 1.159436 9.994129 20 C 6.221879 8.289709 2.455756 5.377742 7.517193 21 C 7.231180 9.255834 3.729673 4.819526 8.484362 22 C 7.973871 10.081045 4.867854 3.501386 9.183071 23 C 7.832037 10.037415 5.070811 2.586411 9.013118 24 C 6.911474 9.155898 4.228662 3.501482 8.109283 25 C 6.047828 8.245561 2.849226 4.820530 7.316902 26 C 3.619698 4.165591 4.409661 11.309556 4.257372 27 C 3.999018 4.543962 5.166957 11.523274 4.468936 28 C 4.960906 4.962656 6.509671 12.847514 5.122892 29 C 5.548063 5.067730 7.178360 13.907608 5.570582 30 C 5.277828 4.721627 6.658253 13.739227 5.396358 31 C 4.364499 4.257583 5.336222 12.502398 4.760001 32 H 2.094568 2.144718 6.883991 10.893647 1.077452 33 H 3.224338 2.147066 6.088756 12.467137 3.140598 34 H 3.498947 5.419228 1.960036 8.142844 4.746547 35 H 5.062970 5.866215 3.314875 10.914292 6.005411 36 H 7.352442 8.954776 3.340584 7.705765 8.583130 37 H 7.627611 9.513586 4.076032 5.620160 8.860705 38 H 8.843859 10.901027 5.825756 3.483337 10.020922 39 H 7.088528 9.347179 4.861746 3.484027 8.221078 40 H 5.504699 7.690428 2.492036 5.631846 6.768199 41 H 3.953443 4.920333 4.918830 10.748141 4.542328 42 H 6.459360 5.753500 8.246826 14.915411 6.336231 43 H 6.033108 5.189915 7.413488 14.629168 6.054636 44 H 3.283958 3.899511 3.763485 10.633234 4.107162 45 H 2.619199 4.195461 2.695961 8.930495 3.815044 46 H 5.622609 7.075339 2.924513 9.531930 6.711379 47 H 6.651646 7.841266 3.442873 10.486698 7.717974 48 H 5.879061 6.795459 4.132725 11.228106 6.760458 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867013 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892143 2.503749 1.499663 2.477767 17 C 7.054014 4.644590 4.772104 3.903873 4.682833 18 C 6.703060 4.263562 4.238173 3.656466 4.325931 19 C 10.730288 8.835611 8.880658 8.881283 9.192143 20 C 7.544524 5.242670 5.249534 4.912656 5.438144 21 C 8.531865 6.310371 6.508829 6.131030 6.724972 22 C 9.485894 7.381372 7.567709 7.321293 7.829324 23 C 9.564018 7.548410 7.584616 7.508226 7.869349 24 C 8.698051 6.686244 6.540791 6.558147 6.809240 25 C 7.652247 5.486096 5.286613 5.199988 5.509040 26 C 3.290241 2.527701 1.516850 2.516212 3.004204 27 C 4.024068 3.636015 2.525889 3.554996 3.567798 28 C 4.604463 4.771118 3.793533 4.696151 4.571907 29 C 4.615534 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383944 3.832050 4.406896 4.702364 31 C 3.265968 3.081814 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118612 6.635636 7.563227 33 H 1.077241 2.824275 3.703241 4.709225 5.898739 34 H 4.706207 2.637002 1.919492 2.478745 3.008492 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918493 5.584742 5.821833 4.936867 5.688518 37 H 8.708517 6.490324 6.815715 6.306896 7.008865 38 H 10.312418 8.254324 8.534763 8.253616 8.805093 39 H 9.001142 7.130171 6.869203 7.025205 7.145116 40 H 7.109437 4.979039 4.551607 4.566330 4.737970 41 H 4.533155 3.895093 2.722534 3.780232 3.653966 42 H 5.438919 6.153209 5.413662 6.115910 6.037268 43 H 4.436844 5.042087 4.676264 5.095519 5.453607 44 H 2.638813 1.086272 2.183353 2.663769 4.134486 45 H 3.272218 1.087342 2.157241 2.846674 4.213368 46 H 6.184343 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818624 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827999 7.187682 6.529848 10.533355 7.362484 28 C 6.071488 8.466743 7.874492 11.876161 8.738693 29 C 6.522990 8.911742 8.507681 12.897967 9.517531 30 C 5.829318 8.135362 7.910535 12.681637 9.046930 31 C 4.500261 6.782295 6.560241 11.425883 7.714576 32 H 7.059803 8.502751 7.734137 10.106505 8.040425 33 H 5.473841 7.181843 7.017159 11.439812 8.010359 34 H 2.469336 4.213064 3.202408 7.087680 3.801859 35 H 2.117664 4.260010 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800317 6.919764 42 H 7.580173 9.971504 9.579682 13.920246 10.585973 43 H 6.474828 8.685096 8.601756 13.554548 9.808964 44 H 3.044471 4.662472 4.599487 9.534954 5.743857 45 H 2.632100 3.930176 3.455485 7.854032 4.314684 46 H 2.745149 4.782139 4.140272 8.473095 5.014248 47 H 2.699052 4.526397 4.395803 9.382527 5.560971 48 H 3.427902 5.713552 5.374892 10.150503 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998998 7.884242 6.673711 27 C 8.706293 9.618490 9.368547 8.137974 7.045781 28 C 10.083289 10.999961 10.732050 9.483128 8.411859 29 C 10.820299 11.833710 11.693546 10.504164 9.355610 30 C 10.279742 11.387016 11.407194 10.315776 9.085061 31 C 8.923800 10.050477 10.126104 9.084342 7.825454 32 H 8.968653 9.532373 9.245839 8.346850 7.705889 33 H 8.977999 10.028280 10.214243 9.379788 8.252054 34 H 5.148631 6.027097 5.843527 4.702630 3.516896 35 H 6.802563 8.064264 8.377793 7.511424 6.139608 36 H 2.909709 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285891 9.086445 8.704398 7.417407 6.422623 42 H 11.894845 12.899590 12.733652 11.524861 10.396036 43 H 10.990781 12.148261 12.253179 11.211707 9.951160 44 H 6.708166 7.877766 8.206308 7.444918 6.197110 45 H 5.311064 6.356366 6.567983 5.796188 4.630464 46 H 6.362431 7.338252 7.212596 6.061904 4.842186 47 H 6.749067 7.894661 8.045012 7.085692 5.785089 48 H 7.780554 8.868227 8.852724 7.736818 6.467275 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137094 5.135998 5.710419 6.256603 6.252289 33 H 3.395686 4.310137 4.740041 4.451069 3.559740 34 H 3.181703 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234972 8.256370 9.528707 9.938643 9.113837 37 H 8.326476 9.154201 10.513588 11.136022 10.473286 38 H 10.034382 10.646059 12.028445 12.830145 12.335319 39 H 8.099967 8.171424 9.468230 10.583379 10.535044 40 H 5.844654 6.096432 7.444637 8.443663 8.269317 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176692 5.237499 4.263855 45 H 3.443716 4.433324 5.668796 6.124719 5.451709 46 H 3.360040 3.611564 4.716424 5.485155 5.324313 47 H 3.995879 4.610889 5.522436 5.912921 5.448104 48 H 2.664136 3.038784 3.795159 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715380 0.000000 33 H 2.933288 4.152841 0.000000 34 H 4.416138 5.390222 5.247612 0.000000 35 H 2.804533 7.004055 4.398963 3.488095 0.000000 36 H 7.763948 9.350331 8.015650 5.249477 5.199871 37 H 9.099237 9.418113 9.050832 5.696323 6.829035 38 H 10.984221 10.354232 10.832744 7.057188 8.936680 39 H 9.376400 8.350389 9.752132 4.963161 8.037910 40 H 7.066473 7.169684 7.724037 2.689747 5.584948 41 H 3.358345 5.063908 5.009604 3.154518 4.414016 42 H 3.376744 6.939932 5.224864 6.904383 5.947381 43 H 2.129402 6.930827 3.786217 6.532395 4.530778 44 H 2.972313 5.153517 2.540634 3.533878 2.451021 45 H 4.130950 4.682954 3.704671 2.395961 3.255698 46 H 4.353309 7.438574 6.392986 2.552160 3.054041 47 H 4.500932 8.579356 6.691781 3.836279 2.508405 48 H 3.199535 7.594369 5.775826 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844542 10.137707 7.346901 5.421260 42 H 10.993852 12.214016 13.900802 11.565353 9.465174 43 H 9.610829 11.099788 13.062898 11.484712 9.181655 44 H 5.522425 6.720086 8.685353 7.982260 5.776362 45 H 4.826727 5.504196 7.207132 6.317656 4.271428 46 H 5.799763 6.801712 8.358197 6.287642 3.971294 47 H 5.429581 6.936208 8.818144 7.500500 5.133962 48 H 6.718148 8.072201 9.856836 7.990652 5.625357 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246962 4.715957 0.000000 45 H 4.478446 7.181600 6.118474 1.767023 0.000000 46 H 3.371167 6.436792 6.187903 4.651742 4.332317 47 H 4.719870 6.816330 6.074717 4.766470 4.906621 48 H 3.315579 5.103891 4.705189 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841773394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443242585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000009 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 2 cycles NFock= 2 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 0.000000086 0.000005903 0.000002363 2 9 0.000002893 0.000004422 0.000002123 3 9 -0.000002925 -0.000002567 -0.000001297 4 8 -0.000001053 -0.000001396 -0.000000711 5 7 0.000004862 -0.000001411 0.000000091 6 7 0.000004832 -0.000003826 -0.000000856 7 7 0.000007659 -0.000003344 -0.000000357 8 7 -0.000001475 0.000001271 0.000000410 9 7 -0.000003670 -0.000007653 -0.000003387 10 6 0.000006337 -0.000004759 -0.000001212 11 6 0.000006780 -0.000000810 0.000000248 12 6 0.000003242 0.000000584 0.000000625 13 6 0.000000209 0.000000687 0.000000412 14 6 -0.000001170 0.000003268 0.000001096 15 6 -0.000004208 0.000003476 0.000000872 16 6 -0.000000882 0.000003290 0.000001228 17 6 -0.000000234 0.000004223 0.000001619 18 6 -0.000001139 0.000001851 0.000000455 19 6 -0.000003460 -0.000005873 -0.000002908 20 6 -0.000001693 -0.000000186 -0.000000281 21 6 -0.000000839 0.000000011 0.000000006 22 6 -0.000001226 -0.000001937 -0.000000930 23 6 -0.000002661 -0.000004095 -0.000001851 24 6 -0.000003528 -0.000004345 -0.000001906 25 6 -0.000002910 -0.000002440 -0.000001294 26 6 0.000000102 0.000000839 0.000000459 27 6 -0.000001215 -0.000000981 -0.000000624 28 6 -0.000001499 -0.000000745 -0.000000592 29 6 -0.000000161 0.000000967 0.000000479 30 6 0.000001450 0.000002733 0.000001169 31 6 0.000001430 0.000002783 0.000001016 32 1 0.000006774 -0.000006942 -0.000001910 33 1 0.000007040 0.000000895 0.000001143 34 1 -0.000001408 -0.000001233 -0.000000611 35 1 -0.000000146 0.000004924 0.000001895 36 1 0.000000169 0.000005062 0.000001985 37 1 0.000000199 0.000001696 0.000000681 38 1 -0.000000764 -0.000001663 -0.000000777 39 1 -0.000004587 -0.000005989 -0.000002883 40 1 -0.000003622 -0.000002585 -0.000001450 41 1 -0.000002393 -0.000002396 -0.000001173 42 1 -0.000000257 0.000000986 0.000000398 43 1 0.000002470 0.000004203 0.000001959 44 1 0.000004167 0.000002454 0.000001428 45 1 0.000003246 0.000000062 0.000000431 46 1 -0.000005225 0.000001799 0.000000111 47 1 -0.000005186 0.000005199 0.000001439 48 1 -0.000004409 0.000003589 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007659 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000049 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 Trust test= 0.00D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00240 0.00307 0.00356 0.00688 Eigenvalues --- 0.00851 0.01131 0.01332 0.01683 0.01775 Eigenvalues --- 0.01833 0.01885 0.01942 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02242 Eigenvalues --- 0.02251 0.02256 0.02272 0.02275 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02554 Eigenvalues --- 0.02582 0.02651 0.03361 0.03819 0.04701 Eigenvalues --- 0.04838 0.04965 0.05397 0.05448 0.05609 Eigenvalues --- 0.05696 0.05926 0.05968 0.06578 0.06882 Eigenvalues --- 0.07547 0.08322 0.08472 0.09613 0.12728 Eigenvalues --- 0.15373 0.15532 0.15740 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16020 Eigenvalues --- 0.16046 0.16074 0.16158 0.16415 0.17041 Eigenvalues --- 0.19147 0.19453 0.20703 0.22057 0.22237 Eigenvalues --- 0.22784 0.22922 0.23083 0.23608 0.24023 Eigenvalues --- 0.24181 0.24631 0.24960 0.25001 0.25072 Eigenvalues --- 0.25147 0.25711 0.25825 0.26285 0.26342 Eigenvalues --- 0.29508 0.30072 0.30490 0.31364 0.32745 Eigenvalues --- 0.33797 0.34280 0.34788 0.34955 0.35009 Eigenvalues --- 0.35084 0.35181 0.35385 0.35847 0.35950 Eigenvalues --- 0.35982 0.35991 0.36032 0.36097 0.36173 Eigenvalues --- 0.36406 0.36489 0.36617 0.37167 0.38532 Eigenvalues --- 0.39122 0.40121 0.41298 0.42350 0.42916 Eigenvalues --- 0.43229 0.44018 0.46118 0.46361 0.46929 Eigenvalues --- 0.47257 0.47569 0.47703 0.48019 0.48371 Eigenvalues --- 0.48858 0.49397 0.50399 0.52376 0.52824 Eigenvalues --- 0.53496 0.54135 0.54592 0.55853 0.60184 Eigenvalues --- 0.63756 0.67434 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.96744798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13330914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 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0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 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3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.898271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103430 6.707368 2 9 0 -1.697014 11.031335 3.033300 3 9 0 2.321687 9.168292 -0.073669 4 8 0 1.177104 8.315103 4.493242 5 7 0 1.079493 11.286961 4.980483 6 7 0 2.365757 11.070366 5.323411 7 7 0 2.157543 13.025843 4.211447 8 7 0 -0.480709 7.326360 6.511799 9 7 0 3.577544 4.015289 12.028144 10 6 0 2.968078 12.140456 4.842025 11 6 0 0.976259 12.449061 4.316263 12 6 0 0.046920 10.313935 5.241095 13 6 0 0.063429 9.133622 4.239872 14 6 0 -1.258355 8.319590 4.396133 15 6 0 -1.263075 7.089968 3.487271 16 6 0 -1.428188 7.895650 5.824566 17 6 0 -2.170578 7.374886 8.072491 18 6 0 -0.877304 7.027784 7.795511 19 6 0 2.820986 4.525284 11.312730 20 6 0 0.069025 6.385152 8.712402 21 6 0 -0.209770 6.269743 10.078395 22 6 0 0.686060 5.658904 10.933815 23 6 0 1.889908 5.153168 10.432324 24 6 0 2.181784 5.265531 9.070253 25 6 0 1.276009 5.876115 8.223177 26 6 0 0.193138 9.629455 2.812231 27 6 0 1.221572 9.170873 1.995450 28 6 0 1.318252 9.627094 0.694058 29 6 0 0.425103 10.532900 0.153621 30 6 0 -0.603153 11.000348 0.960296 31 6 0 -0.697129 10.542544 2.259195 32 1 0 4.028933 12.289702 4.956976 33 1 0 0.036034 12.825295 3.949012 34 1 0 0.990440 7.853056 5.328567 35 1 0 -2.085191 8.975602 4.125579 36 1 0 -2.727371 7.232348 8.982260 37 1 0 -1.128315 6.670742 10.482290 38 1 0 0.463872 5.576393 11.987637 39 1 0 3.111353 4.873629 8.683841 40 1 0 1.495452 5.957853 7.169232 41 1 0 1.937468 8.463538 2.382143 42 1 0 0.535745 10.864216 -0.867936 43 1 0 -1.327382 11.713791 0.596272 44 1 0 -0.907542 10.831638 5.209916 45 1 0 0.199385 9.921320 6.243552 46 1 0 -0.412929 6.452171 3.721839 47 1 0 -2.178826 6.518873 3.627771 48 1 0 -1.198177 7.387802 2.442304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646701 4.215436 4.784838 0.000000 5 N 5.382819 3.400861 5.619275 3.013117 0.000000 6 N 6.202783 4.663930 5.722613 3.113447 1.348699 7 N 7.487702 4.497078 5.768004 4.819932 2.185708 8 N 2.551088 5.225532 7.390164 2.792943 4.523883 9 N 9.328286 12.567938 13.213042 9.001403 10.430100 10 C 7.364980 5.124912 5.780625 4.238227 2.077108 11 C 6.296673 3.286689 5.643148 4.142616 1.342506 12 C 3.966920 2.903502 5.893537 2.414940 1.442534 13 C 3.993452 2.855922 4.869042 1.405149 2.493543 14 C 2.844706 3.066479 5.789311 2.437398 3.822602 15 C 3.752926 3.991085 5.463537 2.909880 5.033095 16 C 1.731084 4.206655 7.104249 2.955657 4.301387 17 C 1.711817 6.243983 9.474000 4.990191 5.952126 18 C 2.538353 6.275269 8.760098 4.096677 5.467543 19 C 8.171468 11.458184 12.306783 7.973111 9.426050 20 C 3.975386 7.547059 9.487644 4.770100 6.243075 21 C 4.688072 8.632382 10.856992 6.107442 7.267970 22 C 6.059509 9.846836 11.668581 6.984089 8.201949 23 C 6.748947 10.107641 11.255379 6.765990 8.246379 24 C 6.284005 9.205127 9.942958 5.590912 7.361989 25 C 4.971930 7.896201 8.987187 4.457674 6.311176 26 C 5.204322 2.363644 3.615496 2.349790 2.869541 27 C 6.352252 3.613392 2.343398 2.640698 3.661753 28 C 7.503183 4.066421 1.344167 4.021821 4.602782 29 C 7.741323 3.611699 2.347519 4.931170 4.929039 30 C 6.834385 2.344107 3.602805 4.781377 4.367533 31 C 5.531726 1.355701 4.055129 3.669497 3.334059 32 H 8.284689 6.170129 6.161597 4.913799 3.115324 33 H 6.208108 2.657118 5.897444 4.684022 2.125844 34 H 4.137656 4.753116 5.717186 0.972676 3.452650 35 H 2.845103 2.360041 6.090270 3.348732 4.011043 36 H 2.442263 7.133306 10.547545 6.047194 6.851738 37 H 4.410331 8.650181 11.382818 6.624770 7.513572 38 H 6.752841 10.705418 12.721176 8.010942 9.060341 39 H 7.106807 9.641906 9.785790 5.757272 7.679462 40 H 4.915325 7.282718 7.965500 3.580348 5.776074 41 H 6.501101 4.497449 2.583664 2.248760 3.931819 42 H 8.765271 4.498087 2.587781 5.970892 5.888835 43 H 7.270611 2.557632 4.499343 5.745425 5.019615 44 H 3.696765 2.323962 6.411779 3.345493 2.051406 45 H 3.625284 3.890267 6.706601 2.568941 2.057890 46 H 4.223615 4.805382 5.409373 2.567836 5.214086 47 H 3.538180 4.576882 6.401148 3.903556 5.931368 48 H 4.648467 3.724707 4.678644 3.272338 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851001 6.688505 0.000000 9 N 9.807954 12.012794 7.606751 0.000000 10 C 1.318946 1.355915 6.152869 10.864165 0.000000 11 C 2.201330 1.318749 5.760659 11.720422 2.083028 12 C 2.440485 3.587388 3.289177 9.909706 3.468228 13 C 3.197772 4.419899 2.953631 9.960096 4.223817 14 C 4.643360 5.818186 2.463186 10.008022 5.714943 15 C 5.690641 6.889098 3.133010 10.287456 6.726473 16 C 4.972323 6.463629 1.301575 8.865604 6.189582 17 C 6.464699 8.097753 2.300820 7.744352 7.717017 18 C 5.742054 7.617909 1.376355 6.843681 7.046238 19 C 8.883539 11.096300 6.464995 1.159436 9.994124 20 C 6.221853 8.289709 2.455755 5.377741 7.517170 21 C 7.231126 9.255816 3.729672 4.819526 8.484313 22 C 7.973827 10.081036 4.867852 3.501386 9.183029 23 C 7.832027 10.037428 5.070809 2.586411 9.013107 24 C 6.911495 9.155928 4.228661 3.501481 8.109301 25 C 6.047845 8.245587 2.849225 4.820529 7.316916 26 C 3.619741 4.165591 4.409663 11.309559 4.257404 27 C 3.999069 4.543950 5.166953 11.523263 4.468970 28 C 4.960969 4.962654 6.509666 12.847500 5.122943 29 C 5.548129 5.067748 7.178358 13.907603 5.570645 30 C 5.277888 4.721659 6.658256 13.739233 5.396421 31 C 4.364549 4.257607 5.336227 12.502409 4.760050 32 H 2.094568 2.144718 6.883975 10.893626 1.077452 33 H 3.224338 2.147066 6.088775 12.467191 3.140598 34 H 3.498943 5.419208 1.960033 8.142843 4.746533 35 H 5.062980 5.866227 3.314876 10.914293 6.005425 36 H 7.352380 8.954754 3.340584 7.705766 8.583077 37 H 7.627532 9.513550 4.076030 5.620160 8.860632 38 H 8.843800 10.901007 5.825755 3.483337 10.020865 39 H 7.088578 9.347227 4.861745 3.484026 8.221122 40 H 5.504749 7.690471 2.492035 5.631846 6.768242 41 H 3.953484 4.920306 4.918822 10.748120 4.542346 42 H 6.459429 5.753521 8.246824 14.915402 6.336300 43 H 6.033168 5.189959 7.413492 14.629180 6.054704 44 H 3.283955 3.899516 3.763516 10.633289 4.107162 45 H 2.619185 4.195462 2.695978 8.930546 3.815037 46 H 5.622619 7.075324 2.924496 9.531892 6.711379 47 H 6.651655 7.841265 3.442856 10.486658 7.717981 48 H 5.879088 6.795457 4.132715 11.228076 6.760478 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439655 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867002 3.896915 2.550008 1.529059 0.000000 16 C 5.365621 2.892142 2.503747 1.499663 2.477767 17 C 7.054012 4.644578 4.772097 3.903874 4.682839 18 C 6.703067 4.263569 4.238172 3.656465 4.325924 19 C 10.730322 8.835648 8.880666 8.881278 9.192115 20 C 7.544541 5.242690 5.249537 4.912654 5.438129 21 C 8.531870 6.310377 6.508824 6.131028 6.724964 22 C 9.485907 7.381387 7.567708 7.321290 7.829310 23 C 9.564048 7.548443 7.584623 7.508222 7.869324 24 C 8.698092 6.686290 6.540805 6.558142 6.809208 25 C 7.652284 5.486139 5.286627 5.199985 5.509010 26 C 3.290223 2.527702 1.516850 2.516212 3.004202 27 C 4.024036 3.636016 2.525889 3.554996 3.567796 28 C 4.604435 4.771120 3.793533 4.696150 4.571903 29 C 4.615520 5.106208 4.334309 5.072640 5.081037 30 C 3.981937 4.383948 3.832051 4.406895 4.702358 31 C 3.265970 3.081817 2.546879 3.134167 3.707930 32 H 3.123256 4.454303 5.118624 6.635643 7.563241 33 H 1.077241 2.824274 3.703215 4.709218 5.898717 34 H 4.706189 2.637008 1.919493 2.478743 3.008489 35 H 4.633978 2.753435 2.157452 1.089591 2.153817 36 H 7.918490 5.584727 5.821825 4.936868 5.688527 37 H 8.708506 6.490312 6.815703 6.306895 7.008866 38 H 10.312424 8.254331 8.534758 8.253613 8.805083 39 H 9.001196 7.130230 6.869224 7.025200 7.145077 40 H 7.109485 4.979097 4.551631 4.566326 4.737931 41 H 4.533115 3.895093 2.722533 3.780232 3.653967 42 H 5.438906 6.153212 5.413663 6.115908 6.037261 43 H 4.436858 5.042091 4.676264 5.095518 5.453599 44 H 2.638822 1.086272 2.183353 2.663775 4.134489 45 H 3.272224 1.087342 2.157241 2.846665 4.213363 46 H 6.184324 4.175263 2.772265 2.157932 1.088373 47 H 6.752459 4.686071 3.498469 2.163384 1.088343 48 H 5.818611 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714147 3.014923 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763893 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426975 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257516 6.734458 27 C 4.827997 7.187676 6.529841 10.533344 7.362476 28 C 6.071486 8.466738 7.874486 11.876147 8.738684 29 C 6.522989 8.911740 8.507678 12.897962 9.517527 30 C 5.829318 8.135362 7.910537 12.681643 9.046933 31 C 4.500263 6.782295 6.560244 11.425894 7.714582 32 H 7.059786 8.502693 7.734096 10.106480 8.040386 33 H 5.473851 7.181864 7.017185 11.439864 8.010394 34 H 2.469330 4.213052 3.202399 7.087678 3.801853 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718319 2.721996 4.570514 2.155850 38 H 6.851445 5.050077 4.634566 2.667642 3.396640 39 H 6.157556 5.876124 4.619405 2.667717 3.397246 40 H 3.756441 4.032819 2.677115 4.580161 2.144446 41 H 4.847722 7.102201 6.268085 9.800298 6.919750 42 H 7.580171 9.971502 9.579679 13.920238 10.585968 43 H 6.474830 8.685098 8.601760 13.554559 9.808971 44 H 3.044485 4.662481 4.599513 9.535007 5.743894 45 H 2.632087 3.930148 3.455487 7.854079 4.314707 46 H 2.745148 4.782145 4.140263 8.473059 5.014229 47 H 2.699052 4.526408 4.395795 9.382490 5.560952 48 H 3.427902 5.713558 5.374887 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.999000 7.884250 6.673719 27 C 8.706279 9.618476 9.368536 8.137969 7.045778 28 C 10.083275 10.999947 10.732038 9.483120 8.411853 29 C 10.820291 11.833702 11.693541 10.504162 9.355609 30 C 10.279742 11.387018 11.407199 10.315784 9.085068 31 C 8.923802 10.050482 10.126113 9.084356 7.825466 32 H 8.968581 9.532308 9.245809 8.346855 7.705892 33 H 8.978030 10.028318 10.214290 9.379839 8.252099 34 H 5.148617 6.027085 5.843524 4.702638 3.516904 35 H 6.802565 8.064266 8.377795 7.511425 6.139609 36 H 2.909714 4.235068 5.267347 5.289226 4.294488 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086423 8.704380 7.417395 6.422614 42 H 11.894837 12.899581 12.733645 11.524857 10.396032 43 H 10.990786 12.148267 12.253189 11.211719 9.951170 44 H 6.708193 7.877802 8.206357 7.444977 6.197164 45 H 5.311068 6.356383 6.568025 5.796250 4.630520 46 H 6.362418 7.338232 7.212564 6.061863 4.842148 47 H 6.749059 7.894644 8.044979 7.085647 5.785048 48 H 7.780546 8.868213 8.852700 7.736788 6.467248 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.387999 0.000000 31 C 1.390020 2.373280 2.710990 2.385988 1.380418 32 H 5.137137 5.136050 5.710494 6.256689 6.252368 33 H 3.395636 4.310070 4.739968 4.451004 3.559693 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709832 3.938307 4.876803 4.950071 4.039189 36 H 7.234967 8.256364 9.528702 9.938641 9.113837 37 H 8.326465 9.154184 10.513572 11.136012 10.473282 38 H 10.034376 10.646042 12.028428 12.830136 12.335318 39 H 8.099980 8.171423 9.468225 10.583380 10.535055 40 H 5.844668 6.096436 7.444636 8.443666 8.269328 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158252 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198102 5.176684 5.237490 4.263847 45 H 3.443718 4.433330 5.668802 6.124724 5.451712 46 H 3.360035 3.611558 4.716416 5.485145 5.324304 47 H 3.995878 4.610888 5.522433 5.912916 5.448099 48 H 2.664134 3.038784 3.795156 4.214824 3.949796 31 32 33 34 35 31 C 0.000000 32 H 5.715439 0.000000 33 H 2.933251 4.152842 0.000000 34 H 4.416138 5.390209 5.247592 0.000000 35 H 2.804534 7.004070 4.398967 3.488093 0.000000 36 H 7.763947 9.350261 8.015675 5.249464 5.199872 37 H 9.099234 9.418016 9.050853 5.696301 6.829038 38 H 10.984223 10.354148 10.832780 7.057173 8.936683 39 H 9.376418 8.350426 9.752189 4.963177 8.037910 40 H 7.066489 7.169723 7.724084 2.689773 5.584947 41 H 3.358345 5.063944 5.009536 3.154514 4.414018 42 H 3.376744 6.940027 5.224800 6.904381 5.947383 43 H 2.129402 6.930910 3.786186 6.532395 4.530780 44 H 2.972306 5.153516 2.540647 3.533888 2.451023 45 H 4.130951 4.682943 3.704682 2.395972 3.255684 46 H 4.353303 7.438580 6.392955 2.552155 3.054041 47 H 4.500928 8.579367 6.691768 3.836274 2.508406 48 H 3.199527 7.594398 5.775792 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175456 8.844519 10.137682 7.346894 5.421259 42 H 10.993850 12.214006 13.900791 11.565351 9.465173 43 H 9.610832 11.099789 13.062903 11.484727 9.181667 44 H 5.522430 6.720098 8.685383 7.982327 5.776424 45 H 4.826695 5.504174 7.207139 6.317733 4.271503 46 H 5.799771 6.801709 8.358181 6.287593 3.971245 47 H 5.429595 6.936214 8.818134 7.500445 5.133908 48 H 6.718156 8.072201 9.856825 7.990614 5.625322 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658141 6.246954 4.715949 0.000000 45 H 4.478453 7.181606 6.118476 1.767023 0.000000 46 H 3.371164 6.436782 6.187894 4.651746 4.332315 47 H 4.719871 6.816324 6.074711 4.766475 4.906612 48 H 3.315584 5.103883 4.705179 4.427657 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388963 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6837051200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6438520497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000022 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2601 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000218 0.000005870 0.000002226 2 9 0.000003133 0.000004375 0.000001930 3 9 -0.000002825 -0.000002586 -0.000001430 4 8 -0.000001194 -0.000001327 -0.000000659 5 7 0.000005178 -0.000001047 -0.000000101 6 7 0.000004647 -0.000003853 -0.000001051 7 7 0.000007483 -0.000002883 -0.000000458 8 7 -0.000001617 0.000001408 0.000000267 9 7 -0.000003697 -0.000007610 -0.000003390 10 6 0.000006597 -0.000005260 -0.000001006 11 6 0.000006287 -0.000001251 0.000000572 12 6 0.000003173 0.000000572 0.000000603 13 6 0.000000306 0.000000835 0.000000173 14 6 -0.000001170 0.000003316 0.000001236 15 6 -0.000004202 0.000003484 0.000000894 16 6 -0.000000992 0.000003254 0.000001090 17 6 -0.000000288 0.000004163 0.000001590 18 6 -0.000000984 0.000001703 0.000000770 19 6 -0.000003121 -0.000006106 -0.000002610 20 6 -0.000001561 -0.000000259 -0.000000222 21 6 -0.000000877 0.000000056 -0.000000256 22 6 -0.000001564 -0.000001783 -0.000000874 23 6 -0.000002706 -0.000004057 -0.000001930 24 6 -0.000003532 -0.000004267 -0.000002289 25 6 -0.000003107 -0.000002342 -0.000001232 26 6 0.000000261 0.000000863 0.000000145 27 6 -0.000001541 -0.000000843 -0.000000355 28 6 -0.000001366 -0.000001015 -0.000000197 29 6 -0.000000014 0.000001025 0.000000128 30 6 0.000001208 0.000002864 0.000001345 31 6 0.000001404 0.000002509 0.000001624 32 1 0.000006855 -0.000006880 -0.000001962 33 1 0.000007189 0.000000885 0.000001214 34 1 -0.000001336 -0.000001248 -0.000000629 35 1 -0.000000112 0.000004880 0.000001914 36 1 0.000000152 0.000005089 0.000002035 37 1 0.000000236 0.000001663 0.000000695 38 1 -0.000000750 -0.000001686 -0.000000686 39 1 -0.000004528 -0.000006002 -0.000002859 40 1 -0.000003598 -0.000002593 -0.000001392 41 1 -0.000002468 -0.000002322 -0.000001284 42 1 -0.000000258 0.000001039 0.000000287 43 1 0.000002414 0.000004286 0.000001898 44 1 0.000004272 0.000002373 0.000001411 45 1 0.000003260 0.000000151 0.000000378 46 1 -0.000005263 0.000001819 0.000000094 47 1 -0.000005178 0.000005171 0.000001420 48 1 -0.000004424 0.000003571 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007610 RMS 0.000002883 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 0.000000073 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= 4.73D-11 DEPred=-1.90D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00242 0.00316 0.00356 0.00696 Eigenvalues --- 0.00846 0.01141 0.01333 0.01685 0.01782 Eigenvalues --- 0.01839 0.01897 0.01946 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02242 Eigenvalues --- 0.02252 0.02257 0.02272 0.02274 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02324 0.02558 Eigenvalues --- 0.02588 0.02683 0.03360 0.03858 0.04703 Eigenvalues --- 0.04842 0.04993 0.05404 0.05454 0.05612 Eigenvalues --- 0.05697 0.05971 0.05995 0.06595 0.07013 Eigenvalues --- 0.07556 0.08333 0.08495 0.09615 0.12749 Eigenvalues --- 0.15427 0.15571 0.15771 0.15898 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16024 Eigenvalues --- 0.16044 0.16074 0.16159 0.16422 0.17032 Eigenvalues --- 0.19176 0.19463 0.20719 0.22059 0.22257 Eigenvalues --- 0.22808 0.22945 0.23086 0.23608 0.24027 Eigenvalues --- 0.24193 0.24628 0.24967 0.25003 0.25109 Eigenvalues --- 0.25150 0.25718 0.25830 0.26287 0.26392 Eigenvalues --- 0.29547 0.30069 0.30487 0.31398 0.32730 Eigenvalues --- 0.33825 0.34253 0.34793 0.34957 0.35008 Eigenvalues --- 0.35086 0.35186 0.35387 0.35850 0.35950 Eigenvalues --- 0.35983 0.35998 0.36030 0.36099 0.36196 Eigenvalues --- 0.36416 0.36489 0.36623 0.37190 0.38536 Eigenvalues --- 0.39173 0.40139 0.41374 0.42378 0.42918 Eigenvalues --- 0.43347 0.43928 0.46118 0.46371 0.46955 Eigenvalues --- 0.47243 0.47572 0.47676 0.48016 0.48385 Eigenvalues --- 0.48855 0.49435 0.50405 0.52384 0.52811 Eigenvalues --- 0.53568 0.54134 0.54591 0.55875 0.60207 Eigenvalues --- 0.63793 0.67434 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.01508433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44123 0.55877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 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-0.84945 D7 -2.93282 0.00000 -0.00001 0.00000 -0.00001 -2.93283 D8 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 -0.00000 0.00000 0.00000 3.07602 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 -0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 -0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 -0.00000 -0.00000 -0.00000 0.08222 D14 -1.34614 0.00000 0.00002 0.00000 0.00002 -1.34612 D15 2.79842 0.00000 0.00002 0.00000 0.00002 2.79844 D16 0.75153 0.00000 0.00002 0.00000 0.00002 0.75155 D17 1.70918 0.00000 0.00002 0.00000 0.00002 1.70919 D18 -0.42945 0.00000 0.00002 0.00000 0.00002 -0.42943 D19 -2.47634 0.00000 0.00002 0.00000 0.00002 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 -0.00000 0.00000 3.13046 D22 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 -0.00000 0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D104 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D105 0.02857 0.00000 -0.00000 0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 -0.00000 0.00000 -0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.248510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902690 8.103414 6.707360 2 9 0 -1.697003 11.031343 3.033315 3 9 0 2.321679 9.168294 -0.073677 4 8 0 1.177103 8.315086 4.493233 5 7 0 1.079503 11.286951 4.980479 6 7 0 2.365774 11.070347 5.323372 7 7 0 2.157537 13.025846 4.211449 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577545 4.015316 12.028160 10 6 0 2.968085 12.140446 4.841991 11 6 0 0.976254 12.449063 4.316282 12 6 0 0.046933 10.313923 5.241099 13 6 0 0.063433 9.133613 4.239870 14 6 0 -1.258355 8.319588 4.396131 15 6 0 -1.263084 7.089970 3.487266 16 6 0 -1.428189 7.895645 5.824563 17 6 0 -2.170585 7.374871 8.072484 18 6 0 -0.877308 7.027777 7.795509 19 6 0 2.820986 4.525304 11.312743 20 6 0 0.069022 6.385151 8.712403 21 6 0 -0.209782 6.269731 10.078393 22 6 0 0.686049 5.658900 10.933817 23 6 0 1.889907 5.153180 10.432333 24 6 0 2.181792 5.265554 9.070264 25 6 0 1.276016 5.876131 8.223185 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221570 9.170870 1.995445 28 6 0 1.318249 9.627098 0.694056 29 6 0 0.425104 10.532912 0.153627 30 6 0 -0.603148 11.000362 0.960307 31 6 0 -0.697123 10.542551 2.259204 32 1 0 4.028944 12.289688 4.956918 33 1 0 0.036021 12.825306 3.949061 34 1 0 0.990441 7.853041 5.328559 35 1 0 -2.085188 8.975606 4.125581 36 1 0 -2.727380 7.232329 8.982251 37 1 0 -1.128335 6.670717 10.482283 38 1 0 0.463854 5.576380 11.987637 39 1 0 3.111369 4.873666 8.683858 40 1 0 1.495466 5.957877 7.169242 41 1 0 1.937462 8.463528 2.382132 42 1 0 0.535744 10.864234 -0.867929 43 1 0 -1.327373 11.713812 0.596290 44 1 0 -0.907529 10.831625 5.209932 45 1 0 0.199409 9.921303 6.243553 46 1 0 -0.412941 6.452167 3.721830 47 1 0 -2.178838 6.518879 3.627765 48 1 0 -1.198186 7.387806 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850263 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646706 4.215436 4.784839 0.000000 5 N 5.382832 3.400848 5.619270 3.013124 0.000000 6 N 6.202808 4.663908 5.722577 3.113444 1.348698 7 N 7.487710 4.497056 5.768011 4.819949 2.185708 8 N 2.551088 5.225526 7.390169 2.792944 4.523880 9 N 9.328286 12.567925 13.213056 9.001404 10.430087 10 C 7.365001 5.124887 5.780598 4.238234 2.077108 11 C 6.296675 3.286676 5.643169 4.142634 1.342506 12 C 3.966932 2.903500 5.893536 2.414940 1.442534 13 C 3.993457 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066479 5.789311 2.437398 3.822601 15 C 3.752917 3.991088 5.463540 2.909879 5.033095 16 C 1.731084 4.206653 7.104251 2.955659 4.301390 17 C 1.711817 6.243981 9.474003 4.990197 5.952137 18 C 2.538353 6.275263 8.760104 4.096681 5.467546 19 C 8.171468 11.458172 12.306796 7.973112 9.426039 20 C 3.975386 7.547051 9.487652 4.770103 6.243074 21 C 4.688071 8.632375 10.857002 6.107450 7.267976 22 C 6.059508 9.846828 11.668593 6.984095 8.201951 23 C 6.748947 10.107630 11.255390 6.765992 8.246369 24 C 6.284006 9.205114 9.942968 5.590909 7.361971 25 C 4.971931 7.896189 8.987195 4.457671 6.311160 26 C 5.204324 2.363644 3.615496 2.349790 2.869536 27 C 6.352254 3.613391 2.343398 2.640698 3.661749 28 C 7.503184 4.066421 1.344167 4.021821 4.602775 29 C 7.741324 3.611699 2.347519 4.931170 4.929027 30 C 6.834385 2.344107 3.602805 4.781377 4.367519 31 C 5.531728 1.355701 4.055130 3.669497 3.334046 32 H 8.284714 6.170101 6.161554 4.913803 3.115324 33 H 6.208099 2.657116 5.897489 4.684045 2.125844 34 H 4.137663 4.753115 5.717188 0.972676 3.452655 35 H 2.845103 2.360040 6.090269 3.348731 4.011039 36 H 2.442263 7.133303 10.547548 6.047200 6.851751 37 H 4.410329 8.650177 11.382828 6.624781 7.513589 38 H 6.752840 10.705410 12.721189 8.010950 9.060348 39 H 7.106809 9.641891 9.785799 5.757264 7.679435 40 H 4.915327 7.282706 7.965506 3.580337 5.776049 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498087 2.587781 5.970893 5.888823 43 H 7.270611 2.557632 4.499343 5.745425 5.019599 44 H 3.696768 2.323966 6.411784 3.345492 2.051406 45 H 3.625308 3.890269 6.706597 2.568938 2.057891 46 H 4.223607 4.805384 5.409378 2.567834 5.214089 47 H 3.538167 4.576884 6.401150 3.903554 5.931368 48 H 4.648459 3.724711 4.678645 3.272335 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688505 0.000000 9 N 9.807958 12.012787 7.606752 0.000000 10 C 1.318946 1.355915 6.152876 10.864171 0.000000 11 C 2.201330 1.318749 5.760654 11.720404 2.083028 12 C 2.440485 3.587388 3.289168 9.909686 3.468228 13 C 3.197764 4.419904 2.953628 9.960091 4.223813 14 C 4.643357 5.818186 2.463186 10.008025 5.714940 15 C 5.690633 6.889101 3.133016 10.287471 6.726469 16 C 4.972332 6.463631 1.301575 8.865605 6.189589 17 C 6.464728 8.097762 2.300820 7.744352 7.717041 18 C 5.742074 7.617913 1.376355 6.843681 7.046254 19 C 8.883545 11.096295 6.464996 1.159436 9.994131 20 C 6.221870 8.289711 2.455755 5.377741 7.517185 21 C 7.231157 9.255826 3.729673 4.819526 8.484341 22 C 7.973853 10.081042 4.867853 3.501386 9.183054 23 C 7.832036 10.037424 5.070810 2.586411 9.013117 24 C 6.911489 9.155916 4.228662 3.501481 8.109297 25 C 6.047841 8.245576 2.849226 4.820530 7.316913 26 C 3.619716 4.165591 4.409662 11.309557 4.257386 27 C 3.999040 4.543957 5.166955 11.523269 4.468951 28 C 4.960933 4.962655 6.509669 12.847508 5.122914 29 C 5.548091 5.067738 7.178359 13.907606 5.570608 30 C 5.277853 4.721640 6.658254 13.739230 5.396384 31 C 4.364520 4.257592 5.336224 12.502404 4.760022 32 H 2.094568 2.144718 6.883986 10.893644 1.077452 33 H 3.224338 2.147066 6.088764 12.467163 3.140598 34 H 3.498947 5.419221 1.960035 8.142844 4.746543 35 H 5.062975 5.866220 3.314876 10.914292 6.005417 36 H 7.352414 8.954764 3.340584 7.705765 8.583105 37 H 7.627576 9.513568 4.076031 5.620160 8.860671 38 H 8.843834 10.901018 5.825756 3.483337 10.020898 39 H 7.088557 9.347207 4.861746 3.484027 8.221105 40 H 5.504727 7.690452 2.492036 5.631846 6.768225 41 H 3.953461 4.920323 4.918826 10.748131 4.542336 42 H 6.459389 5.753509 8.246825 14.915407 6.336260 43 H 6.033133 5.189933 7.413490 14.629174 6.054664 44 H 3.283957 3.899513 3.763499 10.633259 4.107162 45 H 2.619193 4.195461 2.695970 8.930519 3.815041 46 H 5.622614 7.075333 2.924505 9.531912 6.711380 47 H 6.651650 7.841266 3.442864 10.486678 7.717978 48 H 5.879073 6.795459 4.132720 11.228091 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365620 2.892142 2.503748 1.499663 2.477767 17 C 7.054011 4.644584 4.772100 3.903873 4.682836 18 C 6.703063 4.263565 4.238173 3.656466 4.325928 19 C 10.730306 8.835629 8.880662 8.881280 9.192129 20 C 7.544533 5.242679 5.249536 4.912655 5.438137 21 C 8.531866 6.310373 6.508826 6.131029 6.724968 22 C 9.485900 7.381379 7.567709 7.321292 7.829317 23 C 9.564034 7.548425 7.584619 7.508224 7.869337 24 C 8.698073 6.686266 6.540798 6.558145 6.809224 25 C 7.652267 5.486117 5.286620 5.199987 5.509026 26 C 3.290234 2.527701 1.516850 2.516212 3.004203 27 C 4.024055 3.636015 2.525889 3.554996 3.567797 28 C 4.604451 4.771118 3.793533 4.696151 4.571906 29 C 4.615528 5.106206 4.334308 5.072640 5.081041 30 C 3.981936 4.383946 3.832051 4.406896 4.702362 31 C 3.265968 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118618 6.635639 7.563234 33 H 1.077241 2.824274 3.703230 4.709222 5.898729 34 H 4.706201 2.637005 1.919493 2.478744 3.008490 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918489 5.584734 5.821829 4.936867 5.688523 37 H 8.708510 6.490317 6.815709 6.306895 7.008866 38 H 10.312420 8.254327 8.534760 8.253615 8.805088 39 H 9.001171 7.130200 6.869214 7.025203 7.145097 40 H 7.109462 4.979068 4.551619 4.566328 4.737951 41 H 4.533139 3.895093 2.722534 3.780232 3.653967 42 H 5.438914 6.153211 5.413662 6.115909 6.037266 43 H 4.436850 5.042089 4.676264 5.095519 5.453604 44 H 2.638817 1.086272 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846671 4.213366 46 H 6.184335 4.175263 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218306 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521224 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827998 7.187679 6.529845 10.533350 7.362480 28 C 6.071487 8.466741 7.874489 11.876155 8.738689 29 C 6.522990 8.911741 8.507680 12.897965 9.517529 30 C 5.829318 8.135362 7.910536 12.681640 9.046931 31 C 4.500262 6.782294 6.560242 11.425888 7.714579 32 H 7.059797 8.502725 7.734120 10.106500 8.040411 33 H 5.473845 7.181850 7.017170 11.439837 8.010375 34 H 2.469333 4.213058 3.202404 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157557 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847724 7.102206 6.268090 9.800308 6.919757 42 H 7.580172 9.971503 9.579681 13.920242 10.585971 43 H 6.474829 8.685096 8.601758 13.554553 9.808967 44 H 3.044477 4.662474 4.599498 9.534979 5.743874 45 H 2.632094 3.930163 3.455486 7.854054 4.314695 46 H 2.745149 4.782142 4.140268 8.473078 5.014239 47 H 2.699052 4.526403 4.395799 9.382509 5.560962 48 H 3.427902 5.713555 5.374890 10.150490 6.474977 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053641 8.998999 7.884246 6.673715 27 C 8.706287 9.618483 9.368542 8.137972 7.045780 28 C 10.083282 10.999954 10.732045 9.483124 8.411857 29 C 10.820295 11.833706 11.693544 10.504163 9.355610 30 C 10.279742 11.387017 11.407196 10.315780 9.085064 31 C 8.923800 10.050479 10.126109 9.084349 7.825460 32 H 8.968623 9.532347 9.245831 8.346859 7.705896 33 H 8.978011 10.028297 10.214265 9.379814 8.252076 34 H 5.148624 6.027091 5.843526 4.702634 3.516900 35 H 6.802564 8.064265 8.377794 7.511424 6.139609 36 H 2.909712 4.235067 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136409 1.079647 41 H 8.285882 9.086435 8.704389 7.417402 6.422619 42 H 11.894841 12.899586 12.733649 11.524860 10.396035 43 H 10.990783 12.148264 12.253184 11.211713 9.951165 44 H 6.708177 7.877782 8.206330 7.444946 6.197135 45 H 5.311066 6.356374 6.568003 5.796218 4.630491 46 H 6.362425 7.338243 7.212581 6.061884 4.842167 47 H 6.749064 7.894653 8.044996 7.085670 5.785069 48 H 7.780550 8.868221 8.852712 7.736804 6.467262 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136020 5.710451 6.256639 6.252322 33 H 3.395665 4.310109 4.740010 4.451042 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039188 36 H 7.234969 8.256367 9.528704 9.938642 9.113836 37 H 8.326471 9.154192 10.513580 11.136017 10.473284 38 H 10.034379 10.646050 12.028437 12.830141 12.335318 39 H 8.099974 8.171424 9.468228 10.583380 10.535050 40 H 5.844661 6.096435 7.444637 8.443665 8.269323 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360038 3.611562 4.716421 5.485151 5.324309 47 H 3.995879 4.610889 5.522435 5.912919 5.448103 48 H 2.664136 3.038785 3.795158 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715405 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390218 5.247604 0.000000 35 H 2.804533 7.004061 4.398963 3.488094 0.000000 36 H 7.763947 9.350299 8.015658 5.249470 5.199871 37 H 9.099235 9.418069 9.050839 5.696312 6.829036 38 H 10.984222 10.354196 10.832759 7.057181 8.936681 39 H 9.376409 8.350414 9.752161 4.963169 8.037910 40 H 7.066481 7.169709 7.724061 2.689760 5.584948 41 H 3.358345 5.063924 5.009575 3.154516 4.414017 42 H 3.376744 6.939972 5.224837 6.904383 5.947382 43 H 2.129402 6.930861 3.786204 6.532395 4.530779 44 H 2.972310 5.153516 2.540639 3.533882 2.451021 45 H 4.130951 4.682949 3.704675 2.395966 3.255692 46 H 4.353307 7.438578 6.392973 2.552157 3.054041 47 H 4.500931 8.579361 6.691775 3.836277 2.508405 48 H 3.199532 7.594382 5.775811 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175461 8.844531 10.137695 7.346899 5.421261 42 H 10.993851 12.214011 13.900797 11.565353 9.465174 43 H 9.610830 11.099788 13.062900 11.484720 9.181661 44 H 5.522425 6.720089 8.685366 7.982292 5.776392 45 H 4.826711 5.504185 7.207135 6.317693 4.271465 46 H 5.799767 6.801711 8.358189 6.287618 3.971270 47 H 5.429588 6.936211 8.818140 7.500473 5.133935 48 H 6.718152 8.072201 9.856831 7.990633 5.625340 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371166 6.436788 6.187899 4.651743 4.332316 47 H 4.719871 6.816328 6.074715 4.766472 4.906618 48 H 3.315582 5.103888 4.705185 4.427658 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839725254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441194486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000012 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3031 1648. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000133 0.000005900 0.000002314 2 9 0.000003006 0.000004386 0.000002034 3 9 -0.000002862 -0.000002584 -0.000001364 4 8 -0.000001136 -0.000001410 -0.000000668 5 7 0.000004914 -0.000001384 0.000000061 6 7 0.000004587 -0.000003776 -0.000000989 7 7 0.000007772 -0.000003106 -0.000000434 8 7 -0.000001538 0.000001333 0.000000305 9 7 -0.000003719 -0.000007610 -0.000003427 10 6 0.000006489 -0.000004881 -0.000001142 11 6 0.000006558 -0.000001149 0.000000479 12 6 0.000003255 0.000000651 0.000000600 13 6 0.000000251 0.000000866 0.000000325 14 6 -0.000001184 0.000003256 0.000001144 15 6 -0.000004196 0.000003473 0.000000872 16 6 -0.000000890 0.000003273 0.000001179 17 6 -0.000000241 0.000004197 0.000001624 18 6 -0.000001111 0.000001799 0.000000598 19 6 -0.000003165 -0.000006079 -0.000002638 20 6 -0.000001649 -0.000000210 -0.000000280 21 6 -0.000000845 0.000000032 -0.000000085 22 6 -0.000001423 -0.000001841 -0.000000874 23 6 -0.000002767 -0.000004026 -0.000001914 24 6 -0.000003518 -0.000004311 -0.000002151 25 6 -0.000003002 -0.000002400 -0.000001291 26 6 0.000000099 0.000000875 0.000000324 27 6 -0.000001397 -0.000000908 -0.000000470 28 6 -0.000001470 -0.000000816 -0.000000484 29 6 -0.000000125 0.000000997 0.000000355 30 6 0.000001358 0.000002759 0.000001284 31 6 0.000001506 0.000002611 0.000001256 32 1 0.000006802 -0.000006915 -0.000001934 33 1 0.000007071 0.000000918 0.000001149 34 1 -0.000001361 -0.000001219 -0.000000646 35 1 -0.000000129 0.000004891 0.000001908 36 1 0.000000162 0.000005066 0.000002002 37 1 0.000000214 0.000001696 0.000000688 38 1 -0.000000744 -0.000001669 -0.000000740 39 1 -0.000004545 -0.000006014 -0.000002871 40 1 -0.000003616 -0.000002596 -0.000001426 41 1 -0.000002395 -0.000002385 -0.000001212 42 1 -0.000000255 0.000001004 0.000000362 43 1 0.000002450 0.000004236 0.000001928 44 1 0.000004259 0.000002399 0.000001437 45 1 0.000003243 0.000000096 0.000000383 46 1 -0.000005252 0.000001812 0.000000099 47 1 -0.000005182 0.000005189 0.000001430 48 1 -0.000004414 0.000003576 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007772 RMS 0.000002882 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 0.000000025 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= -3.73D-11 DEPred=-2.25D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00237 0.00298 0.00349 0.00690 Eigenvalues --- 0.00846 0.01131 0.01327 0.01683 0.01775 Eigenvalues --- 0.01834 0.01887 0.01944 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02242 Eigenvalues --- 0.02251 0.02256 0.02272 0.02274 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02324 0.02553 Eigenvalues --- 0.02586 0.02660 0.03360 0.03822 0.04702 Eigenvalues --- 0.04841 0.04971 0.05393 0.05449 0.05611 Eigenvalues --- 0.05696 0.05951 0.05974 0.06581 0.06885 Eigenvalues --- 0.07546 0.08319 0.08459 0.09614 0.12738 Eigenvalues --- 0.15397 0.15529 0.15754 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16021 Eigenvalues --- 0.16041 0.16074 0.16159 0.16416 0.17040 Eigenvalues --- 0.19161 0.19459 0.20763 0.22058 0.22230 Eigenvalues --- 0.22783 0.22912 0.23084 0.23607 0.24022 Eigenvalues --- 0.24184 0.24621 0.24969 0.25002 0.25077 Eigenvalues --- 0.25158 0.25711 0.25826 0.26273 0.26347 Eigenvalues --- 0.29503 0.30076 0.30485 0.31375 0.32718 Eigenvalues --- 0.33797 0.34256 0.34789 0.34955 0.35005 Eigenvalues --- 0.35082 0.35173 0.35387 0.35848 0.35949 Eigenvalues --- 0.35985 0.35996 0.36032 0.36098 0.36188 Eigenvalues --- 0.36408 0.36490 0.36614 0.37195 0.38528 Eigenvalues --- 0.39141 0.40159 0.41325 0.42385 0.42916 Eigenvalues --- 0.43243 0.43976 0.46115 0.46360 0.46938 Eigenvalues --- 0.47237 0.47548 0.47647 0.48011 0.48377 Eigenvalues --- 0.48856 0.49431 0.50417 0.52343 0.52777 Eigenvalues --- 0.53514 0.54108 0.54600 0.55844 0.60168 Eigenvalues --- 0.63739 0.67441 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.93951377D-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= 2.16475329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 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3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.529647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103431 6.707365 2 9 0 -1.697012 11.031333 3.033305 3 9 0 2.321692 9.168302 -0.073669 4 8 0 1.177106 8.315097 4.493239 5 7 0 1.079490 11.286958 4.980483 6 7 0 2.365758 11.070363 5.323396 7 7 0 2.157528 13.025851 4.211453 8 7 0 -0.480709 7.326354 6.511796 9 7 0 3.577541 4.015292 12.028148 10 6 0 2.968072 12.140460 4.842014 11 6 0 0.976246 12.449064 4.316275 12 6 0 0.046922 10.313928 5.241097 13 6 0 0.063431 9.133617 4.239871 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263071 7.089964 3.487267 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170577 7.374888 8.072490 18 6 0 -0.877304 7.027782 7.795510 19 6 0 2.820983 4.525286 11.312734 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209763 6.269761 10.078397 22 6 0 0.686066 5.658923 10.933819 23 6 0 1.889906 5.153169 10.432326 24 6 0 2.181775 5.265513 9.070251 25 6 0 1.276000 5.876097 8.223175 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221576 9.170876 1.995449 28 6 0 1.318256 9.627101 0.694059 29 6 0 0.425107 10.532908 0.153625 30 6 0 -0.603150 11.000353 0.960301 31 6 0 -0.697126 10.542545 2.259199 32 1 0 4.028928 12.289708 4.956955 33 1 0 0.036017 12.825299 3.949037 34 1 0 0.990443 7.853049 5.328563 35 1 0 -2.085189 8.975597 4.125576 36 1 0 -2.727369 7.232353 8.982259 37 1 0 -1.128301 6.670775 10.482293 38 1 0 0.463885 5.576427 11.987643 39 1 0 3.111338 4.873598 8.683838 40 1 0 1.495437 5.957821 7.169227 41 1 0 1.937471 8.463539 2.382141 42 1 0 0.535749 10.864228 -0.867931 43 1 0 -1.327378 11.713797 0.596279 44 1 0 -0.907542 10.831627 5.209922 45 1 0 0.199392 9.921311 6.243553 46 1 0 -0.412927 6.452166 3.721837 47 1 0 -2.178823 6.518869 3.627764 48 1 0 -1.198171 7.387798 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784839 0.000000 5 N 5.382813 3.400854 5.619272 3.013120 0.000000 6 N 6.202784 4.663919 5.722595 3.113446 1.348698 7 N 7.487692 4.497067 5.768007 4.819942 2.185708 8 N 2.551088 5.225530 7.390167 2.792944 4.523884 9 N 9.328285 12.567933 13.213048 9.001403 10.430100 10 C 7.364978 5.124900 5.780611 4.238232 2.077108 11 C 6.296660 3.286683 5.643158 4.142626 1.342506 12 C 3.966914 2.903501 5.893536 2.414940 1.442534 13 C 3.993450 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822602 15 C 3.752928 3.991087 5.463541 2.909879 5.033095 16 C 1.731084 4.206652 7.104251 2.955658 4.301386 17 C 1.711817 6.243976 9.474002 4.990191 5.952120 18 C 2.538353 6.275264 8.760101 4.096678 5.467541 19 C 8.171468 11.458179 12.306789 7.973111 9.426050 20 C 3.975386 7.547054 9.487648 4.770101 6.243073 21 C 4.688072 8.632370 10.856991 6.107438 7.267956 22 C 6.059509 9.846825 11.668582 6.984085 8.201937 23 C 6.748947 10.107636 11.255384 6.765990 8.246377 24 C 6.284004 9.205128 9.942968 5.590918 7.361999 25 C 4.971930 7.896202 8.987196 4.457681 6.311188 26 C 5.204319 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741321 3.611699 2.347519 4.931170 4.929033 30 C 6.834381 2.344107 3.602805 4.781377 4.367526 31 C 5.531722 1.355701 4.055129 3.669497 3.334052 32 H 8.284689 6.170115 6.161575 4.913802 3.115324 33 H 6.208089 2.657117 5.897466 4.684033 2.125843 34 H 4.137658 4.753116 5.717187 0.972676 3.452654 35 H 2.845103 2.360039 6.090269 3.348731 4.011041 36 H 2.442264 7.133298 10.547547 6.047194 6.851731 37 H 4.410330 8.650163 11.382813 6.624761 7.513548 38 H 6.752841 10.705403 12.721174 8.010936 9.060322 39 H 7.106807 9.641911 9.785804 5.757281 7.679482 40 H 4.915324 7.282726 7.965515 3.580362 5.776098 41 H 6.501102 4.497448 2.583663 2.248761 3.931819 42 H 8.765269 4.498087 2.587781 5.970893 5.888829 43 H 7.270606 2.557632 4.499343 5.745425 5.019607 44 H 3.696752 2.323964 6.411781 3.345492 2.051406 45 H 3.625283 3.890268 6.706599 2.568939 2.057890 46 H 4.223617 4.805385 5.409381 2.567835 5.214088 47 H 3.538185 4.576883 6.401151 3.903555 5.931368 48 H 4.648469 3.724711 4.678646 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688508 0.000000 9 N 9.807964 12.012799 7.606751 0.000000 10 C 1.318946 1.355915 6.152876 10.864177 0.000000 11 C 2.201330 1.318749 5.760659 11.720420 2.083028 12 C 2.440485 3.587388 3.289175 9.909700 3.468228 13 C 3.197768 4.419902 2.953631 9.960095 4.223816 14 C 4.643359 5.818186 2.463185 10.008022 5.714942 15 C 5.690637 6.889101 3.133009 10.287457 6.726472 16 C 4.972326 6.463629 1.301575 8.865604 6.189584 17 C 6.464703 8.097745 2.300820 7.744351 7.717017 18 C 5.742060 7.617906 1.376355 6.843681 7.046242 19 C 8.883548 11.096304 6.464995 1.159436 9.994135 20 C 6.221860 8.289709 2.455755 5.377741 7.517177 21 C 7.231122 9.255801 3.729671 4.819526 8.484306 22 C 7.973825 10.081023 4.867851 3.501386 9.183025 23 C 7.832036 10.037430 5.070809 2.586411 9.013116 24 C 6.911516 9.155946 4.228662 3.501481 8.109325 25 C 6.047867 8.245604 2.849227 4.820530 7.316939 26 C 3.619729 4.165592 4.409663 11.309559 4.257395 27 C 3.999054 4.543954 5.166955 11.523266 4.468961 28 C 4.960950 4.962655 6.509668 12.847503 5.122928 29 C 5.548109 5.067743 7.178359 13.907604 5.570627 30 C 5.277870 4.721650 6.658255 13.739232 5.396403 31 C 4.364534 4.257600 5.336226 12.502407 4.760036 32 H 2.094568 2.144718 6.883984 10.893644 1.077452 33 H 3.224338 2.147066 6.088771 12.467183 3.140598 34 H 3.498947 5.419216 1.960035 8.142843 4.746540 35 H 5.062978 5.866224 3.314876 10.914293 6.005421 36 H 7.352383 8.954743 3.340584 7.705765 8.583075 37 H 7.627519 9.513522 4.076028 5.620161 8.860614 38 H 8.843792 10.900985 5.825754 3.483337 10.020853 39 H 7.088608 9.347257 4.861747 3.484027 8.221157 40 H 5.504783 7.690503 2.492038 5.631846 6.768279 41 H 3.953472 4.920315 4.918825 10.748125 4.542341 42 H 6.459409 5.753515 8.246825 14.915405 6.336280 43 H 6.033150 5.189946 7.413491 14.629178 6.054684 44 H 3.283955 3.899515 3.763509 10.633278 4.107162 45 H 2.619189 4.195461 2.695977 8.930537 3.815039 46 H 5.622617 7.075330 2.924495 9.531893 6.711381 47 H 6.651653 7.841266 3.442857 10.486662 7.717980 48 H 5.879081 6.795459 4.132714 11.228076 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477768 17 C 7.053999 4.644571 4.772095 3.903874 4.682842 18 C 6.703061 4.263564 4.238171 3.656465 4.325926 19 C 10.730319 8.835642 8.880664 8.881278 9.192116 20 C 7.544535 5.242683 5.249535 4.912653 5.438131 21 C 8.531850 6.310361 6.508817 6.131027 6.724967 22 C 9.485890 7.381373 7.567702 7.321289 7.829313 23 C 9.564044 7.548436 7.584621 7.508222 7.869325 24 C 8.698103 6.686293 6.540809 6.558143 6.809207 25 C 7.652295 5.486143 5.286632 5.199986 5.509009 26 C 3.290229 2.527701 1.516850 2.516212 3.004203 27 C 4.024045 3.636015 2.525889 3.554997 3.567798 28 C 4.604443 4.771119 3.793533 4.696151 4.571907 29 C 4.615524 5.106206 4.334308 5.072640 5.081042 30 C 3.981936 4.383946 3.832051 4.406896 4.702361 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118621 6.635642 7.563239 33 H 1.077241 2.824274 3.703222 4.709220 5.898723 34 H 4.706196 2.637007 1.919494 2.478743 3.008487 35 H 4.633975 2.753437 2.157452 1.089591 2.153817 36 H 7.918475 5.584719 5.821822 4.936868 5.688530 37 H 8.708474 6.490289 6.815692 6.306891 7.008871 38 H 10.312398 8.254312 8.534749 8.253611 8.805087 39 H 9.001218 7.130239 6.869232 7.025202 7.145074 40 H 7.109510 4.979111 4.551642 4.566328 4.737926 41 H 4.533127 3.895092 2.722534 3.780233 3.653969 42 H 5.438910 6.153211 5.413663 6.115909 6.037266 43 H 4.436854 5.042089 4.676264 5.095518 5.453603 44 H 2.638819 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846668 4.213364 46 H 6.184331 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818616 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446477 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827998 7.187676 6.529842 10.533347 7.362477 28 C 6.071487 8.466738 7.874487 11.876151 8.738686 29 C 6.522989 8.911738 8.507678 12.897963 9.517527 30 C 5.829317 8.135358 7.910535 12.681642 9.046931 31 C 4.500261 6.782290 6.560241 11.425892 7.714579 32 H 7.059790 8.502698 7.734104 10.106498 8.040398 33 H 5.473845 7.181845 7.017173 11.439855 8.010383 34 H 2.469332 4.213053 3.202400 7.087678 3.801854 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825422 2.718321 2.721995 4.570514 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619404 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580161 2.144446 41 H 4.847724 7.102203 6.268087 9.800302 6.919753 42 H 7.580172 9.971500 9.579679 13.920240 10.585969 43 H 6.474828 8.685093 8.601757 13.554557 9.808968 44 H 3.044478 4.662466 4.599501 9.534996 5.743882 45 H 2.632089 3.930144 3.455482 7.854071 4.314700 46 H 2.745148 4.782147 4.140264 8.473060 5.014230 47 H 2.699053 4.526414 4.395799 9.382494 5.560956 48 H 3.427902 5.713560 5.374888 10.150476 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053634 8.999000 7.884254 6.673724 27 C 8.706276 9.618473 9.368539 8.137976 7.045785 28 C 10.083272 10.999944 10.732040 9.483127 8.411861 29 C 10.820286 11.833698 11.693542 10.504168 9.355616 30 C 10.279735 11.387011 11.407197 10.315788 9.085073 31 C 8.923793 10.050474 10.126111 9.084359 7.825470 32 H 8.968581 9.532310 9.245826 8.346885 7.705921 33 H 8.978004 10.028294 10.214280 9.379844 8.252104 34 H 5.148613 6.027082 5.843525 4.702642 3.516910 35 H 6.802563 8.064264 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289224 4.294486 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704384 7.417404 6.422622 42 H 11.894832 12.899578 12.733647 11.524864 10.396039 43 H 10.990776 12.148259 12.253187 11.211723 9.951174 44 H 6.708172 7.877782 8.206345 7.444974 6.197163 45 H 5.311051 6.356367 6.568016 5.796250 4.630523 46 H 6.362421 7.338236 7.212565 6.061861 4.842145 47 H 6.749068 7.894652 8.044983 7.085646 5.785046 48 H 7.780549 8.868216 8.852700 7.736786 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137125 5.136035 5.710472 6.256664 6.252345 33 H 3.395651 4.310089 4.739989 4.451023 3.559706 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234965 8.256364 9.528702 9.938639 9.113832 37 H 8.326455 9.154176 10.513564 11.136002 10.473269 38 H 10.034367 10.646037 12.028423 12.830129 12.335308 39 H 8.099989 8.171435 9.468237 10.583391 10.535064 40 H 5.844680 6.096449 7.444649 8.443678 8.269338 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176686 5.237493 4.263849 45 H 3.443717 4.433327 5.668800 6.124722 5.451711 46 H 3.360039 3.611564 4.716423 5.485152 5.324310 47 H 3.995879 4.610890 5.522436 5.912919 5.448101 48 H 2.664136 3.038785 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715422 0.000000 33 H 2.933261 4.152841 0.000000 34 H 4.416138 5.390216 5.247599 0.000000 35 H 2.804533 7.004066 4.398964 3.488094 0.000000 36 H 7.763942 9.350265 8.015651 5.249465 5.199872 37 H 9.099220 9.418003 9.050814 5.696295 6.829033 38 H 10.984212 10.354142 10.832747 7.057168 8.936680 39 H 9.376425 8.350468 9.752205 4.963184 8.037913 40 H 7.066499 7.169764 7.724104 2.689786 5.584950 41 H 3.358345 5.063934 5.009555 3.154515 4.414018 42 H 3.376744 6.939999 5.224818 6.904382 5.947382 43 H 2.129402 6.930886 3.786195 6.532395 4.530778 44 H 2.972308 5.153516 2.540642 3.533886 2.451022 45 H 4.130951 4.682946 3.704678 2.395970 3.255689 46 H 4.353307 7.438581 6.392965 2.552154 3.054041 47 H 4.500930 8.579365 6.691771 3.836274 2.508405 48 H 3.199531 7.594391 5.775803 3.651986 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263292 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844514 10.137680 7.346907 5.421274 42 H 10.993849 12.213996 13.900784 11.565363 9.465186 43 H 9.610826 11.099774 13.062891 11.484735 9.181677 44 H 5.522415 6.720068 8.685358 7.982330 5.776432 45 H 4.826690 5.504151 7.207118 6.317739 4.271517 46 H 5.799774 6.801714 8.358186 6.287589 3.971237 47 H 5.429602 6.936226 8.818145 7.500440 5.133899 48 H 6.718160 8.072205 9.856829 7.990611 5.625317 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371169 6.436789 6.187900 4.651744 4.332315 47 H 4.719873 6.816328 6.074713 4.766473 4.906615 48 H 3.315583 5.103889 4.705184 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840264020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441733257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2726 2641. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000124 0.000005876 0.000002305 2 9 0.000003012 0.000004390 0.000002027 3 9 -0.000002888 -0.000002578 -0.000001349 4 8 -0.000001054 -0.000001369 -0.000000718 5 7 0.000005055 -0.000001128 -0.000000024 6 7 0.000004845 -0.000003907 -0.000000953 7 7 0.000007519 -0.000003152 -0.000000373 8 7 -0.000001498 0.000001322 0.000000348 9 7 -0.000003685 -0.000007625 -0.000003389 10 6 0.000006421 -0.000004993 -0.000001118 11 6 0.000006513 -0.000001010 0.000000369 12 6 0.000003211 0.000000572 0.000000626 13 6 0.000000180 0.000000697 0.000000315 14 6 -0.000001155 0.000003310 0.000001147 15 6 -0.000004213 0.000003479 0.000000864 16 6 -0.000000941 0.000003313 0.000001195 17 6 -0.000000245 0.000004189 0.000001591 18 6 -0.000001069 0.000001789 0.000000639 19 6 -0.000003242 -0.000006022 -0.000002718 20 6 -0.000001627 -0.000000233 -0.000000271 21 6 -0.000000874 0.000000053 -0.000000154 22 6 -0.000001461 -0.000001854 -0.000000865 23 6 -0.000002679 -0.000004073 -0.000001926 24 6 -0.000003492 -0.000004293 -0.000002138 25 6 -0.000003047 -0.000002371 -0.000001264 26 6 0.000000229 0.000000811 0.000000318 27 6 -0.000001356 -0.000000927 -0.000000513 28 6 -0.000001427 -0.000000875 -0.000000408 29 6 -0.000000078 0.000000978 0.000000314 30 6 0.000001320 0.000002820 0.000001236 31 6 0.000001349 0.000002720 0.000001313 32 1 0.000006813 -0.000006933 -0.000001935 33 1 0.000007122 0.000000917 0.000001191 34 1 -0.000001402 -0.000001250 -0.000000598 35 1 -0.000000132 0.000004901 0.000001896 36 1 0.000000154 0.000005078 0.000001997 37 1 0.000000223 0.000001652 0.000000685 38 1 -0.000000755 -0.000001687 -0.000000719 39 1 -0.000004548 -0.000005992 -0.000002861 40 1 -0.000003600 -0.000002586 -0.000001416 41 1 -0.000002432 -0.000002366 -0.000001229 42 1 -0.000000260 0.000001015 0.000000344 43 1 0.000002455 0.000004239 0.000001931 44 1 0.000004198 0.000002429 0.000001423 45 1 0.000003244 0.000000092 0.000000428 46 1 -0.000005229 0.000001805 0.000000108 47 1 -0.000005180 0.000005194 0.000001436 48 1 -0.000004418 0.000003583 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007625 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000030 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= -1.41D-11 DEPred=-5.53D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00241 0.00314 0.00350 0.00696 Eigenvalues --- 0.00848 0.01136 0.01336 0.01684 0.01780 Eigenvalues --- 0.01836 0.01890 0.01944 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02241 Eigenvalues --- 0.02252 0.02256 0.02272 0.02275 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02558 Eigenvalues --- 0.02587 0.02660 0.03360 0.03839 0.04703 Eigenvalues --- 0.04843 0.04975 0.05399 0.05450 0.05609 Eigenvalues --- 0.05697 0.05958 0.05969 0.06581 0.06938 Eigenvalues --- 0.07556 0.08350 0.08482 0.09610 0.12743 Eigenvalues --- 0.15359 0.15570 0.15766 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16022 Eigenvalues --- 0.16041 0.16075 0.16159 0.16431 0.17033 Eigenvalues --- 0.19169 0.19466 0.20711 0.22058 0.22245 Eigenvalues --- 0.22808 0.22929 0.23089 0.23613 0.24023 Eigenvalues --- 0.24179 0.24628 0.24964 0.25004 0.25084 Eigenvalues --- 0.25157 0.25712 0.25838 0.26292 0.26383 Eigenvalues --- 0.29543 0.30074 0.30499 0.31400 0.32725 Eigenvalues --- 0.33809 0.34229 0.34803 0.34957 0.35007 Eigenvalues --- 0.35086 0.35190 0.35390 0.35850 0.35950 Eigenvalues --- 0.35984 0.35995 0.36032 0.36100 0.36186 Eigenvalues --- 0.36411 0.36489 0.36624 0.37185 0.38527 Eigenvalues --- 0.39131 0.40120 0.41357 0.42377 0.42916 Eigenvalues --- 0.43290 0.43961 0.46119 0.46371 0.46956 Eigenvalues --- 0.47248 0.47558 0.47673 0.48010 0.48374 Eigenvalues --- 0.48853 0.49422 0.50430 0.52355 0.52798 Eigenvalues --- 0.53540 0.54121 0.54588 0.55846 0.60197 Eigenvalues --- 0.63758 0.67400 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.74326203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83224266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 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0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000033 0.000004 NO Predicted change in Energy=-1.213697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103404 6.707355 2 9 0 -1.696995 11.031347 3.033325 3 9 0 2.321674 9.168297 -0.073681 4 8 0 1.177103 8.315075 4.493227 5 7 0 1.079508 11.286945 4.980475 6 7 0 2.365786 11.070336 5.323342 7 7 0 2.157530 13.025850 4.211449 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577545 4.015331 12.028172 10 6 0 2.968089 12.140441 4.841964 11 6 0 0.976248 12.449066 4.316296 12 6 0 0.046943 10.313915 5.241101 13 6 0 0.063436 9.133608 4.239869 14 6 0 -1.258355 8.319587 4.396130 15 6 0 -1.263089 7.089970 3.487263 16 6 0 -1.428189 7.895642 5.824562 17 6 0 -2.170590 7.374861 8.072480 18 6 0 -0.877310 7.027773 7.795508 19 6 0 2.820985 4.525316 11.312752 20 6 0 0.069020 6.385150 8.712404 21 6 0 -0.209790 6.269725 10.078393 22 6 0 0.686042 5.658897 10.933819 23 6 0 1.889906 5.153187 10.432339 24 6 0 2.181796 5.265566 9.070272 25 6 0 1.276019 5.876139 8.223190 26 6 0 0.193142 9.629452 2.812232 27 6 0 1.221569 9.170868 1.995442 28 6 0 1.318247 9.627101 0.694055 29 6 0 0.425105 10.532921 0.153631 30 6 0 -0.603143 11.000371 0.960315 31 6 0 -0.697118 10.542555 2.259210 32 1 0 4.028950 12.289681 4.956873 33 1 0 0.036009 12.825315 3.949097 34 1 0 0.990442 7.853031 5.328554 35 1 0 -2.085186 8.975608 4.125582 36 1 0 -2.727387 7.232317 8.982245 37 1 0 -1.128348 6.670702 10.482279 38 1 0 0.463842 5.576374 11.987638 39 1 0 3.111377 4.873686 8.683868 40 1 0 1.495474 5.957890 7.169248 41 1 0 1.937458 8.463522 2.382125 42 1 0 0.535745 10.864247 -0.867924 43 1 0 -1.327366 11.713825 0.596301 44 1 0 -0.907520 10.831616 5.209942 45 1 0 0.199426 9.921293 6.243553 46 1 0 -0.412948 6.452164 3.721825 47 1 0 -2.178845 6.518883 3.627761 48 1 0 -1.198191 7.387809 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382841 3.400837 5.619266 3.013130 0.000000 6 N 6.202826 4.663892 5.722549 3.113442 1.348698 7 N 7.487715 4.497041 5.768016 4.819962 2.185708 8 N 2.551088 5.225522 7.390172 2.792944 4.523879 9 N 9.328286 12.567916 13.213066 9.001405 10.430080 10 C 7.365015 5.124868 5.780576 4.238239 2.077108 11 C 6.296676 3.286666 5.643184 4.142648 1.342506 12 C 3.966940 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752912 3.991089 5.463542 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243978 9.474006 4.990200 5.952145 18 C 2.538354 6.275259 8.760107 4.096684 5.467549 19 C 8.171469 11.458163 12.306805 7.973113 9.426033 20 C 3.975386 7.547045 9.487658 4.770106 6.243074 21 C 4.688071 8.632370 10.857009 6.107455 7.267981 22 C 6.059508 9.846822 11.668601 6.984099 8.201954 23 C 6.748947 10.107622 11.255398 6.765993 8.246365 24 C 6.284006 9.205106 9.942975 5.590907 7.361961 25 C 4.971932 7.896182 8.987200 4.457669 6.311152 26 C 5.204326 2.363644 3.615496 2.349790 2.869531 27 C 6.352255 3.613391 2.343398 2.640699 3.661746 28 C 7.503185 4.066421 1.344167 4.021821 4.602768 29 C 7.741324 3.611699 2.347519 4.931170 4.929018 30 C 6.834385 2.344108 3.602805 4.781377 4.367508 31 C 5.531728 1.355701 4.055130 3.669497 3.334036 32 H 8.284732 6.170080 6.161518 4.913806 3.115323 33 H 6.208092 2.657115 5.897524 4.684062 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452659 35 H 2.845103 2.360039 6.090268 3.348731 4.011036 36 H 2.442263 7.133301 10.547551 6.047205 6.851760 37 H 4.410328 8.650174 11.382835 6.624787 7.513599 38 H 6.752839 10.705404 12.721198 8.010956 9.060353 39 H 7.106809 9.641882 9.785806 5.757260 7.679421 40 H 4.915328 7.282698 7.965510 3.580331 5.776035 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498088 2.587781 5.970893 5.888814 43 H 7.270610 2.557633 4.499343 5.745425 5.019587 44 H 3.696769 2.323967 6.411786 3.345492 2.051405 45 H 3.625324 3.890270 6.706594 2.568936 2.057892 46 H 4.223602 4.805386 5.409382 2.567832 5.214090 47 H 3.538158 4.576885 6.401152 3.903553 5.931368 48 H 4.648455 3.724714 4.678647 3.272333 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851014 6.688507 0.000000 9 N 9.807965 12.012786 7.606753 0.000000 10 C 1.318946 1.355915 6.152882 10.864180 0.000000 11 C 2.201330 1.318749 5.760651 11.720394 2.083029 12 C 2.440486 3.587388 3.289162 9.909673 3.468228 13 C 3.197757 4.419908 2.953627 9.960089 4.223810 14 C 4.643354 5.818185 2.463187 10.008027 5.714938 15 C 5.690627 6.889103 3.133020 10.287481 6.726465 16 C 4.972339 6.463633 1.301575 8.865605 6.189595 17 C 6.464750 8.097768 2.300819 7.744352 7.717059 18 C 5.742089 7.617917 1.376355 6.843682 7.046268 19 C 8.883554 11.096294 6.464996 1.159436 9.994141 20 C 6.221884 8.289714 2.455755 5.377742 7.517199 21 C 7.231180 9.255833 3.729673 4.819526 8.484362 22 C 7.973874 10.081048 4.867853 3.501386 9.183074 23 C 7.832047 10.037425 5.070811 2.586411 9.013128 24 C 6.911489 9.155913 4.228662 3.501482 8.109299 25 C 6.047842 8.245574 2.849226 4.820530 7.316916 26 C 3.619697 4.165591 4.409662 11.309557 4.257371 27 C 3.999016 4.543962 5.166957 11.523274 4.468935 28 C 4.960904 4.962655 6.509671 12.847513 5.122890 29 C 5.548060 5.067729 7.178360 13.907608 5.570579 30 C 5.277826 4.721626 6.658253 13.739228 5.396356 31 C 4.364497 4.257581 5.336223 12.502400 4.760000 32 H 2.094568 2.144718 6.883996 10.893662 1.077452 33 H 3.224338 2.147066 6.088757 12.467146 3.140598 34 H 3.498950 5.419231 1.960036 8.142844 4.746550 35 H 5.062970 5.866214 3.314875 10.914292 6.005411 36 H 7.352439 8.954771 3.340584 7.705766 8.583126 37 H 7.627606 9.513580 4.076031 5.620160 8.860699 38 H 8.843859 10.901026 5.825756 3.483337 10.020922 39 H 7.088548 9.347199 4.861746 3.484028 8.221100 40 H 5.504718 7.690445 2.492036 5.631846 6.768219 41 H 3.953442 4.920335 4.918830 10.748139 4.542327 42 H 6.459358 5.753499 8.246827 14.915410 6.336228 43 H 6.033106 5.189913 7.413488 14.629170 6.054634 44 H 3.283958 3.899510 3.763487 10.633240 4.107162 45 H 2.619199 4.195461 2.695965 8.930503 3.815045 46 H 5.622609 7.075340 2.924510 9.531924 6.711380 47 H 6.651646 7.841266 3.442870 10.486691 7.717975 48 H 5.879061 6.795459 4.132724 11.228101 6.760459 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867013 3.896916 2.550007 1.529059 0.000000 16 C 5.365618 2.892142 2.503748 1.499663 2.477767 17 C 7.054010 4.644587 4.772102 3.903873 4.682834 18 C 6.703060 4.263563 4.238173 3.656466 4.325930 19 C 10.730297 8.835617 8.880659 8.881282 9.192138 20 C 7.544528 5.242673 5.249534 4.912655 5.438141 21 C 8.531864 6.310370 6.508827 6.131030 6.724971 22 C 9.485896 7.381373 7.567709 7.321292 7.829322 23 C 9.564026 7.548415 7.584617 7.508225 7.869345 24 C 8.698063 6.686252 6.540794 6.558146 6.809234 25 C 7.652258 5.486104 5.286615 5.199988 5.509035 26 C 3.290242 2.527700 1.516850 2.516212 3.004204 27 C 4.024069 3.636014 2.525889 3.554997 3.567798 28 C 4.604464 4.771117 3.793533 4.696151 4.571908 29 C 4.615534 5.106204 4.334308 5.072641 5.081044 30 C 3.981935 4.383944 3.832050 4.406896 4.702364 31 C 3.265967 3.081814 2.546878 3.134167 3.707935 32 H 3.123257 4.454303 5.118613 6.635636 7.563228 33 H 1.077240 2.824274 3.703242 4.709225 5.898739 34 H 4.706209 2.637003 1.919493 2.478745 3.008491 35 H 4.633968 2.753438 2.157452 1.089591 2.153816 36 H 7.918488 5.584739 5.821831 4.936867 5.688520 37 H 8.708511 6.490320 6.815712 6.306896 7.008866 38 H 10.312417 8.254323 8.534761 8.253615 8.805092 39 H 9.001158 7.130182 6.869207 7.025204 7.145109 40 H 7.109451 4.979051 4.551613 4.566330 4.737963 41 H 4.533157 3.895092 2.722534 3.780232 3.653967 42 H 5.438919 6.153209 5.413662 6.115910 6.037269 43 H 4.436843 5.042087 4.676264 5.095519 5.453607 44 H 2.638812 1.086272 2.183353 2.663769 4.134485 45 H 3.272218 1.087342 2.157241 2.846675 4.213369 46 H 6.184343 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818624 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257515 6.734458 27 C 4.827999 7.187681 6.529847 10.533354 7.362483 28 C 6.071488 8.466742 7.874491 11.876160 8.738692 29 C 6.522990 8.911742 8.507681 12.897967 9.517531 30 C 5.829317 8.135361 7.910535 12.681638 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714576 32 H 7.059804 8.502749 7.734139 10.106519 8.040431 33 H 5.473840 7.181839 7.017159 11.439820 8.010362 34 H 2.469335 4.213062 3.202407 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919763 42 H 7.580173 9.971503 9.579682 13.920246 10.585972 43 H 6.474828 8.685095 8.601756 13.554549 9.808965 44 H 3.044470 4.662469 4.599488 9.534960 5.743860 45 H 2.632100 3.930173 3.455486 7.854039 4.314688 46 H 2.745149 4.782140 4.140271 8.473089 5.014245 47 H 2.699052 4.526399 4.395802 9.382521 5.560968 48 H 3.427902 5.713553 5.374891 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998999 7.884244 6.673713 27 C 8.706291 9.618488 9.368546 8.137974 7.045782 28 C 10.083287 10.999959 10.732049 9.483128 8.411859 29 C 10.820297 11.833708 11.693546 10.504165 9.355611 30 C 10.279741 11.387016 11.407195 10.315778 9.085062 31 C 8.923799 10.050477 10.126105 9.084345 7.825456 32 H 8.968653 9.532377 9.245851 8.346868 7.705905 33 H 8.977998 10.028281 10.214249 9.379799 8.252063 34 H 5.148629 6.027095 5.843527 4.702632 3.516898 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289228 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086442 8.704396 7.417407 6.422623 42 H 11.894843 12.899589 12.733652 11.524862 10.396036 43 H 10.990781 12.148261 12.253181 11.211710 9.951162 44 H 6.708166 7.877768 8.206313 7.444926 6.197117 45 H 5.311064 6.356368 6.567989 5.796199 4.630474 46 H 6.362429 7.338249 7.212591 6.061897 4.842179 47 H 6.749067 7.894658 8.045007 7.085684 5.785082 48 H 7.780553 8.868225 8.852720 7.736813 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137093 5.135996 5.710417 6.256600 6.252286 33 H 3.395687 4.310139 4.740042 4.451070 3.559740 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326473 9.154198 10.513585 11.136019 10.473284 38 H 10.034381 10.646056 12.028442 12.830143 12.335317 39 H 8.099971 8.171426 9.468231 10.583381 10.535047 40 H 5.844658 6.096435 7.444639 8.443665 8.269321 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433324 5.668796 6.124718 5.451709 46 H 3.360039 3.611564 4.716425 5.485155 5.324313 47 H 3.995879 4.610890 5.522437 5.912922 5.448105 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715378 0.000000 33 H 2.933288 4.152841 0.000000 34 H 4.416138 5.390226 5.247614 0.000000 35 H 2.804533 7.004055 4.398961 3.488095 0.000000 36 H 7.763946 9.350327 8.015645 5.249475 5.199871 37 H 9.099235 9.418107 9.050826 5.696319 6.829035 38 H 10.984220 10.354232 10.832743 7.057186 8.936680 39 H 9.376404 8.350414 9.752146 4.963164 8.037910 40 H 7.066476 7.169706 7.724049 2.689753 5.584948 41 H 3.358345 5.063907 5.009605 3.154518 4.414017 42 H 3.376745 6.939928 5.224865 6.904383 5.947381 43 H 2.129402 6.930824 3.786217 6.532395 4.530778 44 H 2.972313 5.153517 2.540632 3.533879 2.451020 45 H 4.130950 4.682954 3.704669 2.395963 3.255698 46 H 4.353309 7.438576 6.392986 2.552158 3.054041 47 H 4.500932 8.579357 6.691780 3.836278 2.508405 48 H 3.199535 7.594369 5.775826 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844539 10.137704 7.346902 5.421263 42 H 10.993851 12.214014 13.900800 11.565355 9.465176 43 H 9.610828 11.099786 13.062897 11.484716 9.181658 44 H 5.522421 6.720082 8.685354 7.982270 5.776372 45 H 4.826723 5.504191 7.207132 6.317669 4.271442 46 H 5.799765 6.801712 8.358195 6.287634 3.971285 47 H 5.429584 6.936210 8.818144 7.500490 5.133952 48 H 6.718150 8.072202 9.856835 7.990645 5.625350 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246962 4.715956 0.000000 45 H 4.478446 7.181600 6.118474 1.767023 0.000000 46 H 3.371167 6.436792 6.187903 4.651741 4.332317 47 H 4.719871 6.816331 6.074718 4.766469 4.906622 48 H 3.315581 5.103892 4.705189 4.427658 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841786682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443255854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000006 -0.000013 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2415 2147. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000186 0.000005903 0.000002338 2 9 0.000002990 0.000004387 0.000002044 3 9 -0.000002840 -0.000002592 -0.000001380 4 8 -0.000001139 -0.000001443 -0.000000588 5 7 0.000004700 -0.000001475 0.000000143 6 7 0.000004439 -0.000003772 -0.000000988 7 7 0.000007824 -0.000003145 -0.000000452 8 7 -0.000001484 0.000001342 0.000000247 9 7 -0.000003760 -0.000007586 -0.000003485 10 6 0.000006539 -0.000004698 -0.000001172 11 6 0.000006719 -0.000001277 0.000000449 12 6 0.000003385 0.000000723 0.000000611 13 6 0.000000212 0.000000979 0.000000273 14 6 -0.000001147 0.000003287 0.000001159 15 6 -0.000004231 0.000003453 0.000000856 16 6 -0.000000992 0.000003256 0.000001128 17 6 -0.000000207 0.000004240 0.000001647 18 6 -0.000001218 0.000001755 0.000000655 19 6 -0.000003007 -0.000006196 -0.000002458 20 6 -0.000001684 -0.000000171 -0.000000280 21 6 -0.000000809 0.000000007 -0.000000048 22 6 -0.000001507 -0.000001772 -0.000000851 23 6 -0.000002870 -0.000003966 -0.000001964 24 6 -0.000003516 -0.000004324 -0.000002261 25 6 -0.000002966 -0.000002413 -0.000001312 26 6 0.000000016 0.000000922 0.000000285 27 6 -0.000001470 -0.000000900 -0.000000356 28 6 -0.000001467 -0.000000785 -0.000000598 29 6 -0.000000194 0.000001039 0.000000396 30 6 0.000001329 0.000002721 0.000001406 31 6 0.000001667 0.000002509 0.000001115 32 1 0.000006804 -0.000006915 -0.000001906 33 1 0.000007071 0.000000930 0.000001136 34 1 -0.000001344 -0.000001193 -0.000000695 35 1 -0.000000106 0.000004866 0.000001925 36 1 0.000000180 0.000005057 0.000001999 37 1 0.000000224 0.000001727 0.000000692 38 1 -0.000000717 -0.000001663 -0.000000745 39 1 -0.000004532 -0.000006049 -0.000002869 40 1 -0.000003624 -0.000002619 -0.000001437 41 1 -0.000002362 -0.000002394 -0.000001194 42 1 -0.000000239 0.000000994 0.000000360 43 1 0.000002461 0.000004224 0.000001920 44 1 0.000004275 0.000002395 0.000001470 45 1 0.000003240 0.000000068 0.000000349 46 1 -0.000005246 0.000001806 0.000000097 47 1 -0.000005176 0.000005195 0.000001433 48 1 -0.000004405 0.000003563 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007824 RMS 0.000002884 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 0.000000072 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= -1.41D-11 DEPred=-1.21D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00245 0.00296 0.00348 0.00693 Eigenvalues --- 0.00844 0.01131 0.01326 0.01684 0.01774 Eigenvalues --- 0.01833 0.01885 0.01944 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02241 Eigenvalues --- 0.02252 0.02257 0.02272 0.02276 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02324 0.02550 Eigenvalues --- 0.02585 0.02658 0.03362 0.03822 0.04704 Eigenvalues --- 0.04845 0.04972 0.05393 0.05444 0.05609 Eigenvalues --- 0.05696 0.05924 0.05968 0.06572 0.06897 Eigenvalues --- 0.07545 0.08318 0.08462 0.09607 0.12731 Eigenvalues --- 0.15330 0.15532 0.15755 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16019 Eigenvalues --- 0.16038 0.16074 0.16160 0.16414 0.17048 Eigenvalues --- 0.19167 0.19459 0.20686 0.22058 0.22235 Eigenvalues --- 0.22801 0.22904 0.23092 0.23615 0.24025 Eigenvalues --- 0.24181 0.24627 0.24966 0.25003 0.25082 Eigenvalues --- 0.25157 0.25716 0.25827 0.26296 0.26358 Eigenvalues --- 0.29506 0.30080 0.30464 0.31357 0.32717 Eigenvalues --- 0.33800 0.34244 0.34791 0.34956 0.35005 Eigenvalues --- 0.35083 0.35178 0.35389 0.35849 0.35950 Eigenvalues --- 0.35986 0.35996 0.36031 0.36098 0.36181 Eigenvalues --- 0.36410 0.36490 0.36613 0.37197 0.38522 Eigenvalues --- 0.39112 0.40111 0.41377 0.42390 0.42915 Eigenvalues --- 0.43239 0.43925 0.46114 0.46362 0.46948 Eigenvalues --- 0.47230 0.47529 0.47650 0.48006 0.48368 Eigenvalues --- 0.48855 0.49421 0.50432 0.52313 0.52751 Eigenvalues --- 0.53487 0.54082 0.54600 0.55843 0.60179 Eigenvalues --- 0.63736 0.67439 1.28944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.10918446D-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= 2.35607628D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65534 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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=-5.831382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902672 8.103452 6.707371 2 9 0 -1.697024 11.031316 3.033292 3 9 0 2.321713 9.168316 -0.073656 4 8 0 1.177109 8.315109 4.493247 5 7 0 1.079473 11.286968 4.980487 6 7 0 2.365737 11.070384 5.323420 7 7 0 2.157509 13.025863 4.211461 8 7 0 -0.480708 7.326347 6.511793 9 7 0 3.577534 4.015259 12.028133 10 6 0 2.968050 12.140482 4.842039 11 6 0 0.976230 12.449069 4.316270 12 6 0 0.046907 10.313933 5.241094 13 6 0 0.063430 9.133620 4.239871 14 6 0 -1.258349 8.319578 4.396126 15 6 0 -1.263055 7.089955 3.487268 16 6 0 -1.428184 7.895643 5.824560 17 6 0 -2.170565 7.374911 8.072496 18 6 0 -0.877298 7.027789 7.795510 19 6 0 2.820978 4.525260 11.312722 20 6 0 0.069028 6.385152 8.712399 21 6 0 -0.209734 6.269809 10.078405 22 6 0 0.686093 5.658963 10.933823 23 6 0 1.889904 5.153152 10.432317 24 6 0 2.181747 5.265450 9.070233 25 6 0 1.275976 5.876042 8.223160 26 6 0 0.193142 9.629455 2.812231 27 6 0 1.221586 9.170884 1.995456 28 6 0 1.318269 9.627107 0.694065 29 6 0 0.425114 10.532905 0.153624 30 6 0 -0.603151 11.000342 0.960294 31 6 0 -0.697130 10.542536 2.259192 32 1 0 4.028904 12.289738 4.956994 33 1 0 0.036003 12.825294 3.949016 34 1 0 0.990446 7.853059 5.328570 35 1 0 -2.085188 8.975584 4.125568 36 1 0 -2.727353 7.232385 8.982270 37 1 0 -1.128249 6.670868 10.482309 38 1 0 0.463932 5.576503 11.987655 39 1 0 3.111288 4.873491 8.683811 40 1 0 1.495391 5.957732 7.169205 41 1 0 1.937486 8.463556 2.382153 42 1 0 0.535758 10.864223 -0.867932 43 1 0 -1.327385 11.713779 0.596267 44 1 0 -0.907559 10.831627 5.209911 45 1 0 0.199371 9.921320 6.243553 46 1 0 -0.412908 6.452163 3.721844 47 1 0 -2.178804 6.518855 3.627762 48 1 0 -1.198151 7.387787 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850241 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646693 4.215435 4.784839 0.000000 5 N 5.382785 3.400861 5.619271 3.013118 0.000000 6 N 6.202752 4.663929 5.722607 3.113449 1.348698 7 N 7.487665 4.497079 5.768003 4.819937 2.185708 8 N 2.551088 5.225532 7.390166 2.792944 4.523889 9 N 9.328285 12.567943 13.213039 9.001403 10.430119 10 C 7.364947 5.124913 5.780621 4.238231 2.077108 11 C 6.296636 3.286691 5.643148 4.142620 1.342506 12 C 3.966889 2.903502 5.893535 2.414940 1.442534 13 C 3.993440 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066476 5.789314 2.437398 3.822602 15 C 3.752943 3.991084 5.463546 2.909879 5.033096 16 C 1.731084 4.206649 7.104251 2.955656 4.301382 17 C 1.711817 6.243967 9.474000 4.990183 5.952097 18 C 2.538353 6.275262 8.760098 4.096673 5.467533 19 C 8.171467 11.458188 12.306780 7.973111 9.426067 20 C 3.975386 7.547055 9.487643 4.770097 6.243074 21 C 4.688073 8.632358 10.856975 6.107420 7.267923 22 C 6.059509 9.846818 11.668566 6.984070 8.201915 23 C 6.748946 10.107642 11.255376 6.765988 8.246390 24 C 6.284002 9.205147 9.942971 5.590932 7.362045 25 C 4.971927 7.896221 8.987202 4.457698 6.311232 26 C 5.204312 2.363644 3.615496 2.349790 2.869541 27 C 6.352248 3.613391 2.343398 2.640699 3.661750 28 C 7.503180 4.066421 1.344167 4.021821 4.602778 29 C 7.741317 3.611699 2.347519 4.931170 4.929036 30 C 6.834374 2.344107 3.602805 4.781377 4.367531 31 C 5.531712 1.355701 4.055129 3.669497 3.334058 32 H 8.284657 6.170130 6.161592 4.913804 3.115324 33 H 6.208069 2.657120 5.897444 4.684024 2.125843 34 H 4.137651 4.753116 5.717187 0.972676 3.452654 35 H 2.845102 2.360037 6.090272 3.348732 4.011042 36 H 2.442265 7.133288 10.547545 6.047185 6.851703 37 H 4.410332 8.650137 11.382789 6.624731 7.513485 38 H 6.752843 10.705388 12.721152 8.010913 9.060281 39 H 7.106804 9.641942 9.785815 5.757309 7.679555 40 H 4.915319 7.282757 7.965532 3.580402 5.776178 41 H 6.501101 4.497448 2.583663 2.248761 3.931817 42 H 8.765266 4.498087 2.587781 5.970893 5.888832 43 H 7.270597 2.557632 4.499343 5.745424 5.019613 44 H 3.696728 2.323962 6.411777 3.345492 2.051406 45 H 3.625250 3.890267 6.706600 2.568941 2.057890 46 H 4.223630 4.805383 5.409387 2.567836 5.214089 47 H 3.538210 4.576879 6.401156 3.903556 5.931369 48 H 4.648483 3.724708 4.678650 3.272334 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688512 0.000000 9 N 9.807978 12.012819 7.606750 0.000000 10 C 1.318946 1.355915 6.152877 10.864192 0.000000 11 C 2.201330 1.318749 5.760665 11.720442 2.083028 12 C 2.440485 3.587388 3.289182 9.909719 3.468227 13 C 3.197772 4.419902 2.953633 9.960099 4.223818 14 C 4.643361 5.818188 2.463184 10.008020 5.714945 15 C 5.690642 6.889102 3.133001 10.287441 6.726476 16 C 4.972319 6.463625 1.301575 8.865603 6.189579 17 C 6.464672 8.097721 2.300820 7.744351 7.716987 18 C 5.742045 7.617898 1.376355 6.843680 7.046228 19 C 8.883560 11.096322 6.464994 1.159436 9.994147 20 C 6.221853 8.289707 2.455754 5.377741 7.517170 21 C 7.231076 9.255763 3.729668 4.819526 8.484258 22 C 7.973789 10.080994 4.867849 3.501387 9.182987 23 C 7.832042 10.037442 5.070808 2.586412 9.013123 24 C 6.911564 9.155996 4.228662 3.501482 8.109375 25 C 6.047913 8.245651 2.849228 4.820530 7.316987 26 C 3.619740 4.165594 4.409664 11.309560 4.257404 27 C 3.999066 4.543951 5.166954 11.523262 4.468969 28 C 4.960964 4.962654 6.509667 12.847499 5.122940 29 C 5.548125 5.067748 7.178358 13.907603 5.570643 30 C 5.277885 4.721660 6.658255 13.739235 5.396420 31 C 4.364547 4.257609 5.336227 12.502412 4.760050 32 H 2.094568 2.144718 6.883985 10.893657 1.077452 33 H 3.224338 2.147066 6.088779 12.467209 3.140598 34 H 3.498948 5.419213 1.960035 8.142842 4.746538 35 H 5.062981 5.866227 3.314877 10.914293 6.005425 36 H 7.352346 8.954713 3.340584 7.705763 8.583038 37 H 7.627438 9.513448 4.076022 5.620162 8.860529 38 H 8.843733 10.900934 5.825750 3.483337 10.020791 39 H 7.088692 9.347341 4.861749 3.484027 8.221246 40 H 5.504874 7.690587 2.492041 5.631847 6.768370 41 H 3.953480 4.920308 4.918824 10.748118 4.542344 42 H 6.459425 5.753521 8.246824 14.915402 6.336297 43 H 6.033165 5.189960 7.413492 14.629183 6.054702 44 H 3.283954 3.899515 3.763520 10.633301 4.107162 45 H 2.619186 4.195461 2.695986 8.930561 3.815037 46 H 5.622622 7.075331 2.924484 9.531871 6.711385 47 H 6.651656 7.841268 3.442849 10.486642 7.717984 48 H 5.879087 6.795461 4.132707 11.228059 6.760480 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439657 1.547857 0.000000 14 C 4.696000 2.528857 1.560186 0.000000 15 C 5.867005 3.896915 2.550008 1.529058 0.000000 16 C 5.365616 2.892137 2.503745 1.499663 2.477768 17 C 7.053980 4.644553 4.772086 3.903874 4.682851 18 C 6.703056 4.263560 4.238167 3.656464 4.325925 19 C 10.730339 8.835659 8.880668 8.881275 9.192101 20 C 7.544538 5.242687 5.249535 4.912652 5.438124 21 C 8.531820 6.310339 6.508802 6.131022 6.724969 22 C 9.485870 7.381360 7.567691 7.321285 7.829310 23 C 9.564059 7.548450 7.584623 7.508219 7.869311 24 C 8.698150 6.686331 6.540825 6.558143 6.809183 25 C 7.652340 5.486182 5.286649 5.199986 5.508986 26 C 3.290226 2.527701 1.516850 2.516213 3.004205 27 C 4.024037 3.636014 2.525889 3.554999 3.567802 28 C 4.604436 4.771118 3.793533 4.696153 4.571910 29 C 4.615521 5.106206 4.334308 5.072641 5.081043 30 C 3.981938 4.383946 3.832051 4.406895 4.702361 31 C 3.265972 3.081816 2.546878 3.134166 3.707932 32 H 3.123256 4.454303 5.118625 6.635645 7.563245 33 H 1.077241 2.824273 3.703216 4.709217 5.898718 34 H 4.706194 2.637010 1.919494 2.478744 3.008486 35 H 4.633977 2.753436 2.157453 1.089591 2.153817 36 H 7.918451 5.584698 5.821813 4.936869 5.688541 37 H 8.708413 6.490242 6.815663 6.306884 7.008880 38 H 10.312359 8.254286 8.534731 8.253606 8.805089 39 H 9.001292 7.130297 6.869260 7.025203 7.145043 40 H 7.109587 4.979177 4.551678 4.566330 4.737891 41 H 4.533116 3.895091 2.722534 3.780236 3.653974 42 H 5.438907 6.153211 5.413662 6.115910 6.037268 43 H 4.436859 5.042090 4.676263 5.095517 5.453602 44 H 2.638820 1.086271 2.183352 2.663773 4.134488 45 H 3.272223 1.087342 2.157241 2.846666 4.213362 46 H 6.184329 4.175263 2.772267 2.157932 1.088373 47 H 6.752461 4.686070 3.498470 2.163383 1.088343 48 H 5.818614 4.236242 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714144 3.014926 2.496354 3.708397 1.398922 22 C 5.964686 4.392285 3.763892 2.446749 2.417197 23 C 6.305742 5.195419 4.257278 1.426976 2.791331 24 C 5.521224 4.938414 3.753467 2.446478 2.417718 25 C 4.140598 3.761376 2.479111 3.709048 1.398310 26 C 3.835222 6.191968 5.722550 10.257518 6.734455 27 C 4.827998 7.187672 6.529839 10.533343 7.362474 28 C 6.071487 8.466735 7.874484 11.876146 8.738682 29 C 6.522988 8.911734 8.507675 12.897962 9.517525 30 C 5.829316 8.135353 7.910532 12.681645 9.046930 31 C 4.500259 6.782283 6.560238 11.425896 7.714579 32 H 7.059784 8.502664 7.734087 10.106507 8.040387 33 H 5.473844 7.181832 7.017172 11.439878 8.010389 34 H 2.469330 4.213045 3.202395 7.087677 3.801850 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478345 1.076111 2.207479 6.598751 2.934346 37 H 4.825418 2.718326 2.721995 4.570516 2.155849 38 H 6.851441 5.050081 4.634566 2.667642 3.396640 39 H 6.157558 5.876120 4.619404 2.667718 3.397246 40 H 3.756443 4.032812 2.677113 4.580163 2.144446 41 H 4.847724 7.102200 6.268084 9.800296 6.919749 42 H 7.580171 9.971497 9.579676 13.920238 10.585966 43 H 6.474826 8.685087 8.601755 13.554561 9.808967 44 H 3.044478 4.662453 4.599503 9.535017 5.743892 45 H 2.632082 3.930118 3.455475 7.854092 4.314705 46 H 2.745148 4.782154 4.140261 8.473039 5.014219 47 H 2.699055 4.526430 4.395800 9.382476 5.560950 48 H 3.427902 5.713568 5.374886 10.150460 6.474964 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015411 9.053622 8.999000 7.884267 6.673738 27 C 8.706261 9.618459 9.368535 8.137985 7.045795 28 C 10.083257 10.999930 10.732036 9.483134 8.411869 29 C 10.820272 11.833685 11.693540 10.504178 9.355626 30 C 10.279721 11.387000 11.407198 10.315801 9.085086 31 C 8.923779 10.050463 10.126113 9.084374 7.825485 32 H 8.968525 9.532264 9.245828 8.346936 7.705968 33 H 8.977983 10.028282 10.214299 9.379889 8.252147 34 H 5.148596 6.027068 5.843523 4.702655 3.516926 35 H 6.802560 8.064262 8.377794 7.511428 6.139613 36 H 2.909720 4.235072 5.267344 5.289219 4.294480 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140032 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400161 2.151108 1.080278 2.141420 40 H 3.386486 3.862199 3.383916 2.136410 1.079647 41 H 8.285854 9.086407 8.704377 7.417409 6.422631 42 H 11.894818 12.899565 12.733644 11.524872 10.396049 43 H 10.990764 12.148249 12.253189 11.211737 9.951188 44 H 6.708158 7.877776 8.206363 7.445014 6.197202 45 H 5.311025 6.356353 6.568034 5.796297 4.630571 46 H 6.362421 7.338229 7.212546 6.061830 4.842116 47 H 6.749078 7.894655 8.044967 7.085614 5.785015 48 H 7.780548 8.868211 8.852685 7.736764 6.467226 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373279 2.710990 2.385988 1.380418 32 H 5.137138 5.136048 5.710490 6.256686 6.252366 33 H 3.395638 4.310071 4.739969 4.451006 3.559695 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709832 3.938309 4.876804 4.950071 4.039188 36 H 7.234958 8.256359 9.528698 9.938635 9.113826 37 H 8.326428 9.154150 10.513539 11.135977 10.473244 38 H 10.034348 10.646016 12.028402 12.830109 12.335290 39 H 8.100013 8.171453 9.468253 10.583410 10.535088 40 H 5.844709 6.096474 7.444671 8.443700 8.269364 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899247 4.198100 5.176683 5.237489 4.263845 45 H 3.443718 4.433328 5.668801 6.124722 5.451711 46 H 3.360041 3.611569 4.716428 5.485155 5.324311 47 H 3.995879 4.610893 5.522439 5.912920 5.448100 48 H 2.664136 3.038788 3.795162 4.214831 3.949800 31 32 33 34 35 31 C 0.000000 32 H 5.715439 0.000000 33 H 2.933253 4.152842 0.000000 34 H 4.416138 5.390215 5.247595 0.000000 35 H 2.804532 7.004071 4.398964 3.488095 0.000000 36 H 7.763935 9.350223 8.015635 5.249456 5.199873 37 H 9.099193 9.417910 9.050765 5.696268 6.829027 38 H 10.984195 10.354069 10.832719 7.057148 8.936676 39 H 9.376451 8.350563 9.752273 4.963208 8.037917 40 H 7.066527 7.169858 7.724172 2.689827 5.584954 41 H 3.358345 5.063942 5.009537 3.154515 4.414021 42 H 3.376745 6.940023 5.224801 6.904382 5.947383 43 H 2.129402 6.930909 3.786188 6.532395 4.530777 44 H 2.972305 5.153515 2.540644 3.533889 2.451022 45 H 4.130950 4.682944 3.704680 2.395975 3.255685 46 H 4.353307 7.438586 6.392959 2.552152 3.054042 47 H 4.500928 8.579370 6.691767 3.836274 2.508405 48 H 3.199530 7.594400 5.775795 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263306 0.000000 38 H 4.685999 2.449233 0.000000 39 H 6.304220 4.943564 4.291632 0.000000 40 H 4.769016 4.285873 4.942338 2.465914 0.000000 41 H 8.175454 8.844489 10.137658 7.346922 5.421298 42 H 10.993845 12.213972 13.900765 11.565380 9.465206 43 H 9.610819 11.099749 13.062874 11.484760 9.181702 44 H 5.522399 6.720030 8.685340 7.982387 5.776492 45 H 4.826661 5.504095 7.207089 6.317808 4.271596 46 H 5.799783 6.801722 8.358185 6.287549 3.971192 47 H 5.429621 6.936252 8.818157 7.500395 5.133847 48 H 6.718170 8.072211 9.856828 7.990582 5.625287 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658139 6.246952 4.715947 0.000000 45 H 4.478452 7.181604 6.118474 1.767023 0.000000 46 H 3.371176 6.436792 6.187900 4.651745 4.332314 47 H 4.719878 6.816329 6.074711 4.766473 4.906612 48 H 3.315587 5.103890 4.705183 4.427657 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841359440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442828673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000006 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 0.000005826 0.000002323 2 9 0.000003005 0.000004438 0.000002036 3 9 -0.000002816 -0.000002620 -0.000001397 4 8 -0.000000815 -0.000001335 -0.000000778 5 7 0.000005063 -0.000001112 0.000000039 6 7 0.000004940 -0.000004012 -0.000000914 7 7 0.000007641 -0.000003192 -0.000000270 8 7 -0.000001555 0.000001302 0.000000321 9 7 -0.000003675 -0.000007665 -0.000003370 10 6 0.000006270 -0.000004829 -0.000001217 11 6 0.000006468 -0.000001162 0.000000263 12 6 0.000003173 0.000000534 0.000000605 13 6 -0.000000074 0.000000746 0.000000302 14 6 -0.000000985 0.000003418 0.000001131 15 6 -0.000004264 0.000003490 0.000000886 16 6 -0.000000945 0.000003282 0.000001316 17 6 -0.000000251 0.000004185 0.000001565 18 6 -0.000001062 0.000001825 0.000000663 19 6 -0.000003411 -0.000005832 -0.000002912 20 6 -0.000001652 -0.000000226 -0.000000346 21 6 -0.000000844 0.000000019 -0.000000062 22 6 -0.000001329 -0.000001937 -0.000000933 23 6 -0.000002640 -0.000004130 -0.000001857 24 6 -0.000003509 -0.000004300 -0.000001957 25 6 -0.000002997 -0.000002387 -0.000001266 26 6 0.000000253 0.000000770 0.000000392 27 6 -0.000001253 -0.000001001 -0.000000521 28 6 -0.000001645 -0.000000715 -0.000000402 29 6 0.000000033 0.000000907 0.000000311 30 6 0.000001346 0.000002800 0.000001265 31 6 0.000001268 0.000002806 0.000001179 32 1 0.000006801 -0.000006958 -0.000001938 33 1 0.000007109 0.000001002 0.000001211 34 1 -0.000001480 -0.000001330 -0.000000540 35 1 -0.000000146 0.000004889 0.000001891 36 1 0.000000144 0.000005111 0.000002008 37 1 0.000000201 0.000001624 0.000000690 38 1 -0.000000777 -0.000001680 -0.000000748 39 1 -0.000004566 -0.000005966 -0.000002878 40 1 -0.000003576 -0.000002575 -0.000001435 41 1 -0.000002443 -0.000002365 -0.000001227 42 1 -0.000000270 0.000001009 0.000000374 43 1 0.000002456 0.000004235 0.000001937 44 1 0.000004192 0.000002443 0.000001428 45 1 0.000003290 0.000000089 0.000000407 46 1 -0.000005201 0.000001808 0.000000121 47 1 -0.000005165 0.000005200 0.000001442 48 1 -0.000004412 0.000003571 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007665 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000063 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= 1.41D-11 DEPred=-5.83D-11 R=-2.42D-01 Trust test=-2.42D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00240 0.00312 0.00337 0.00690 Eigenvalues --- 0.00847 0.01139 0.01338 0.01684 0.01781 Eigenvalues --- 0.01836 0.01892 0.01944 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02241 Eigenvalues --- 0.02252 0.02256 0.02272 0.02278 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02324 0.02559 Eigenvalues --- 0.02587 0.02666 0.03362 0.03853 0.04706 Eigenvalues --- 0.04847 0.04972 0.05393 0.05452 0.05608 Eigenvalues --- 0.05697 0.05939 0.05969 0.06585 0.06959 Eigenvalues --- 0.07562 0.08359 0.08487 0.09606 0.12746 Eigenvalues --- 0.15333 0.15573 0.15791 0.15893 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16024 Eigenvalues --- 0.16040 0.16075 0.16160 0.16431 0.17036 Eigenvalues --- 0.19171 0.19470 0.20654 0.22059 0.22234 Eigenvalues --- 0.22819 0.22920 0.23085 0.23626 0.24021 Eigenvalues --- 0.24167 0.24627 0.24965 0.25006 0.25072 Eigenvalues --- 0.25160 0.25712 0.25842 0.26307 0.26427 Eigenvalues --- 0.29555 0.30077 0.30508 0.31409 0.32708 Eigenvalues --- 0.33822 0.34245 0.34814 0.34959 0.35004 Eigenvalues --- 0.35086 0.35196 0.35391 0.35852 0.35950 Eigenvalues --- 0.35986 0.35996 0.36032 0.36104 0.36185 Eigenvalues --- 0.36410 0.36490 0.36622 0.37202 0.38529 Eigenvalues --- 0.39122 0.40147 0.41344 0.42390 0.42920 Eigenvalues --- 0.43290 0.43963 0.46124 0.46377 0.46979 Eigenvalues --- 0.47243 0.47538 0.47661 0.48005 0.48392 Eigenvalues --- 0.48853 0.49444 0.50451 0.52326 0.52788 Eigenvalues --- 0.53531 0.54107 0.54594 0.55825 0.60195 Eigenvalues --- 0.63742 0.67379 1.28979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.93215850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59299 0.40701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65534 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 -0.00000 0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 -0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 -0.00000 0.00000 0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 0.00000 2.08567 A47 2.20820 0.00000 -0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11557 A49 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 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 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.095431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103435 6.707366 2 9 0 -1.697012 11.031331 3.033304 3 9 0 2.321695 9.168303 -0.073667 4 8 0 1.177107 8.315097 4.493240 5 7 0 1.079488 11.286959 4.980482 6 7 0 2.365756 11.070366 5.323395 7 7 0 2.157523 13.025855 4.211455 8 7 0 -0.480710 7.326353 6.511796 9 7 0 3.577540 4.015288 12.028146 10 6 0 2.968068 12.140464 4.842014 11 6 0 0.976242 12.449066 4.316276 12 6 0 0.046921 10.313928 5.241097 13 6 0 0.063431 9.133617 4.239871 14 6 0 -1.258352 8.319584 4.396129 15 6 0 -1.263070 7.089962 3.487268 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170575 7.374893 8.072491 18 6 0 -0.877304 7.027783 7.795510 19 6 0 2.820983 4.525282 11.312732 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209761 6.269765 10.078398 22 6 0 0.686069 5.658927 10.933819 23 6 0 1.889905 5.153166 10.432325 24 6 0 2.181771 5.265506 9.070249 25 6 0 1.275997 5.876091 8.223173 26 6 0 0.193141 9.629454 2.812231 27 6 0 1.221577 9.170876 1.995450 28 6 0 1.318259 9.627101 0.694060 29 6 0 0.425109 10.532908 0.153625 30 6 0 -0.603149 11.000352 0.960300 31 6 0 -0.697125 10.542544 2.259198 32 1 0 4.028924 12.289713 4.956954 33 1 0 0.036012 12.825300 3.949039 34 1 0 0.990443 7.853049 5.328564 35 1 0 -2.085188 8.975595 4.125574 36 1 0 -2.727367 7.232360 8.982261 37 1 0 -1.128296 6.670784 10.482295 38 1 0 0.463890 5.576434 11.987645 39 1 0 3.111332 4.873586 8.683835 40 1 0 1.495431 5.957812 7.169224 41 1 0 1.937473 8.463540 2.382142 42 1 0 0.535751 10.864227 -0.867931 43 1 0 -1.327377 11.713796 0.596278 44 1 0 -0.907543 10.831626 5.209922 45 1 0 0.199391 9.921312 6.243552 46 1 0 -0.412924 6.452165 3.721838 47 1 0 -2.178821 6.518867 3.627765 48 1 0 -1.198170 7.387796 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850253 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215435 4.784839 0.000000 5 N 5.382808 3.400853 5.619271 3.013121 0.000000 6 N 6.202780 4.663918 5.722593 3.113447 1.348698 7 N 7.487687 4.497066 5.768009 4.819943 2.185708 8 N 2.551088 5.225530 7.390167 2.792944 4.523885 9 N 9.328286 12.567934 13.213046 9.001403 10.430102 10 C 7.364974 5.124898 5.780611 4.238233 2.077108 11 C 6.296655 3.286682 5.643160 4.142627 1.342506 12 C 3.966910 2.903501 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405149 2.493544 14 C 2.844707 3.066478 5.789312 2.437398 3.822602 15 C 3.752930 3.991087 5.463542 2.909879 5.033096 16 C 1.731084 4.206652 7.104251 2.955658 4.301386 17 C 1.711817 6.243974 9.474001 4.990190 5.952117 18 C 2.538353 6.275263 8.760101 4.096677 5.467540 19 C 8.171468 11.458180 12.306787 7.973111 9.426052 20 C 3.975386 7.547054 9.487647 4.770100 6.243074 21 C 4.688072 8.632368 10.856989 6.107436 7.267953 22 C 6.059509 9.846824 11.668580 6.984083 8.201936 23 C 6.748947 10.107636 11.255382 6.765990 8.246380 24 C 6.284004 9.205129 9.942967 5.590918 7.362005 25 C 4.971930 7.896203 8.987196 4.457682 6.311193 26 C 5.204318 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741321 3.611699 2.347519 4.931170 4.929032 30 C 6.834380 2.344107 3.602805 4.781377 4.367525 31 C 5.531720 1.355701 4.055129 3.669497 3.334052 32 H 8.284686 6.170114 6.161574 4.913804 3.115324 33 H 6.208083 2.657117 5.897469 4.684035 2.125843 34 H 4.137656 4.753116 5.717187 0.972676 3.452656 35 H 2.845102 2.360039 6.090270 3.348731 4.011041 36 H 2.442264 7.133296 10.547546 6.047193 6.851726 37 H 4.410331 8.650161 11.382810 6.624759 7.513543 38 H 6.752842 10.705401 12.721171 8.010933 9.060319 39 H 7.106807 9.641914 9.785804 5.757283 7.679490 40 H 4.915324 7.282729 7.965516 3.580366 5.776107 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888828 43 H 7.270604 2.557632 4.499343 5.745425 5.019606 44 H 3.696747 2.323964 6.411781 3.345492 2.051406 45 H 3.625279 3.890268 6.706598 2.568938 2.057890 46 H 4.223619 4.805384 5.409381 2.567835 5.214088 47 H 3.538188 4.576883 6.401153 3.903555 5.931368 48 H 4.648471 3.724711 4.678648 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688510 0.000000 9 N 9.807968 12.012803 7.606751 0.000000 10 C 1.318946 1.355915 6.152878 10.864182 0.000000 11 C 2.201330 1.318749 5.760660 11.720423 2.083028 12 C 2.440485 3.587388 3.289176 9.909702 3.468227 13 C 3.197768 4.419903 2.953631 9.960095 4.223816 14 C 4.643359 5.818186 2.463185 10.008022 5.714942 15 C 5.690637 6.889102 3.133008 10.287455 6.726472 16 C 4.972326 6.463628 1.301575 8.865604 6.189584 17 C 6.464701 8.097741 2.300820 7.744352 7.717014 18 C 5.742061 7.617906 1.376355 6.843681 7.046242 19 C 8.883552 11.096308 6.464995 1.159436 9.994139 20 C 6.221862 8.289710 2.455755 5.377741 7.517179 21 C 7.231121 9.255799 3.729671 4.819526 8.484304 22 C 7.973825 10.081022 4.867851 3.501387 9.183025 23 C 7.832040 10.037433 5.070809 2.586412 9.013120 24 C 6.911524 9.155953 4.228661 3.501481 8.109333 25 C 6.047874 8.245611 2.849226 4.820530 7.316947 26 C 3.619728 4.165593 4.409663 11.309558 4.257395 27 C 3.999053 4.543956 5.166955 11.523265 4.468961 28 C 4.960948 4.962656 6.509668 12.847502 5.122927 29 C 5.548107 5.067743 7.178359 13.907604 5.570625 30 C 5.277868 4.721649 6.658255 13.739232 5.396401 31 C 4.364532 4.257600 5.336226 12.502407 4.760035 32 H 2.094568 2.144718 6.883987 10.893650 1.077452 33 H 3.224338 2.147066 6.088772 12.467185 3.140598 34 H 3.498949 5.419219 1.960035 8.142843 4.746542 35 H 5.062978 5.866223 3.314876 10.914293 6.005421 36 H 7.352380 8.954738 3.340584 7.705766 8.583071 37 H 7.627514 9.513515 4.076028 5.620161 8.860608 38 H 8.843789 10.900981 5.825753 3.483337 10.020850 39 H 7.088619 9.347268 4.861747 3.484027 8.221170 40 H 5.504794 7.690514 2.492038 5.631847 6.768291 41 H 3.953472 4.920317 4.918825 10.748124 4.542342 42 H 6.459407 5.753515 8.246825 14.915404 6.336278 43 H 6.033148 5.189945 7.413491 14.629178 6.054682 44 H 3.283955 3.899514 3.763509 10.633279 4.107162 45 H 2.619189 4.195461 2.695979 8.930539 3.815039 46 H 5.622617 7.075331 2.924494 9.531890 6.711382 47 H 6.651653 7.841267 3.442855 10.486658 7.717981 48 H 5.879081 6.795461 4.132713 11.228074 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892139 2.503747 1.499663 2.477768 17 C 7.053995 4.644568 4.772093 3.903874 4.682843 18 C 6.703059 4.263563 4.238170 3.656465 4.325926 19 C 10.730322 8.835644 8.880664 8.881278 9.192114 20 C 7.544536 5.242684 5.249535 4.912653 5.438129 21 C 8.531847 6.310359 6.508816 6.131026 6.724967 22 C 9.485888 7.381371 7.567701 7.321288 7.829312 23 C 9.564046 7.548437 7.584621 7.508221 7.869323 24 C 8.698108 6.686296 6.540810 6.558143 6.809203 25 C 7.652300 5.486147 5.286633 5.199985 5.509005 26 C 3.290230 2.527701 1.516850 2.516212 3.004204 27 C 4.024047 3.636015 2.525888 3.554997 3.567799 28 C 4.604445 4.771118 3.793533 4.696151 4.571907 29 C 4.615525 5.106206 4.334308 5.072641 5.081042 30 C 3.981937 4.383946 3.832051 4.406896 4.702362 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118622 6.635642 7.563239 33 H 1.077240 2.824274 3.703223 4.709220 5.898724 34 H 4.706198 2.637008 1.919494 2.478743 3.008486 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918469 5.584716 5.821821 4.936868 5.688532 37 H 8.708468 6.490285 6.815689 6.306891 7.008871 38 H 10.312394 8.254309 8.534747 8.253611 8.805087 39 H 9.001226 7.130244 6.869234 7.025202 7.145070 40 H 7.109519 4.979118 4.551645 4.566328 4.737921 41 H 4.533129 3.895092 2.722534 3.780233 3.653969 42 H 5.438911 6.153211 5.413662 6.115910 6.037267 43 H 4.436854 5.042089 4.676264 5.095518 5.453604 44 H 2.638818 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846668 4.213364 46 H 6.184331 4.175262 2.772265 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014924 2.496354 3.708397 1.398922 22 C 5.964687 4.392284 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827998 7.187675 6.529842 10.533346 7.362477 28 C 6.071487 8.466738 7.874486 11.876149 8.738685 29 C 6.522989 8.911738 8.507678 12.897962 9.517527 30 C 5.829317 8.135357 7.910534 12.681642 9.046931 31 C 4.500261 6.782289 6.560241 11.425892 7.714579 32 H 7.059791 8.502695 7.734105 10.106504 8.040400 33 H 5.473844 7.181840 7.017171 11.439857 8.010382 34 H 2.469332 4.213052 3.202400 7.087678 3.801853 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825422 2.718321 2.721995 4.570515 2.155849 38 H 6.851444 5.050078 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756442 4.032817 2.677115 4.580162 2.144446 41 H 4.847724 7.102203 6.268087 9.800301 6.919753 42 H 7.580172 9.971500 9.579679 13.920239 10.585968 43 H 6.474828 8.685092 8.601757 13.554557 9.808968 44 H 3.044477 4.662463 4.599500 9.534997 5.743882 45 H 2.632088 3.930141 3.455481 7.854072 4.314700 46 H 2.745148 4.782148 4.140264 8.473057 5.014228 47 H 2.699053 4.526415 4.395798 9.382491 5.560954 48 H 3.427902 5.713561 5.374887 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053632 8.998999 7.884255 6.673725 27 C 8.706274 9.618471 9.368538 8.137976 7.045786 28 C 10.083271 10.999943 10.732039 9.483127 8.411861 29 C 10.820285 11.833697 11.693541 10.504169 9.355616 30 C 10.279733 11.387009 11.407197 10.315789 9.085073 31 C 8.923791 10.050473 10.126111 9.084360 7.825471 32 H 8.968579 9.532310 9.245830 8.346895 7.705929 33 H 8.978000 10.028292 10.214282 9.379849 8.252109 34 H 5.148612 6.027081 5.843524 4.702643 3.516912 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909716 4.235070 5.267346 5.289224 4.294485 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285868 9.086421 8.704382 7.417403 6.422623 42 H 11.894831 12.899576 12.733646 11.524864 10.396040 43 H 10.990775 12.148258 12.253187 11.211724 9.951175 44 H 6.708170 7.877780 8.206346 7.444977 6.197166 45 H 5.311049 6.356366 6.568018 5.796255 4.630528 46 H 6.362421 7.338234 7.212562 6.061856 4.842141 47 H 6.749068 7.894651 8.044980 7.085641 5.785041 48 H 7.780548 8.868215 8.852698 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137125 5.136035 5.710471 6.256662 6.252343 33 H 3.395653 4.310092 4.739992 4.451026 3.559708 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234963 8.256363 9.528701 9.938638 9.113831 37 H 8.326452 9.154174 10.513562 11.136000 10.473267 38 H 10.034365 10.646034 12.028420 12.830127 12.335306 39 H 8.099991 8.171435 9.468237 10.583392 10.535066 40 H 5.844682 6.096451 7.444651 8.443680 8.269340 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433327 5.668800 6.124721 5.451711 46 H 3.360039 3.611564 4.716423 5.485153 5.324310 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038786 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715421 0.000000 33 H 2.933263 4.152841 0.000000 34 H 4.416138 5.390219 5.247601 0.000000 35 H 2.804533 7.004066 4.398964 3.488094 0.000000 36 H 7.763941 9.350261 8.015645 5.249463 5.199872 37 H 9.099218 9.417998 9.050808 5.696293 6.829033 38 H 10.984210 10.354139 10.832743 7.057166 8.936680 39 H 9.376427 8.350482 9.752212 4.963186 8.037913 40 H 7.066501 7.169777 7.724112 2.689790 5.584949 41 H 3.358345 5.063934 5.009558 3.154515 4.414018 42 H 3.376745 6.939997 5.224821 6.904382 5.947382 43 H 2.129402 6.930884 3.786196 6.532395 4.530778 44 H 2.972308 5.153516 2.540641 3.533886 2.451022 45 H 4.130951 4.682946 3.704677 2.395971 3.255689 46 H 4.353307 7.438581 6.392966 2.552152 3.054041 47 H 4.500931 8.579366 6.691772 3.836273 2.508405 48 H 3.199532 7.594392 5.775805 3.651985 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685994 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175457 8.844512 10.137677 7.346907 5.421276 42 H 10.993848 12.213994 13.900782 11.565364 9.465187 43 H 9.610825 11.099772 13.062889 11.484737 9.181679 44 H 5.522411 6.720064 8.685355 7.982335 5.776437 45 H 4.826686 5.504146 7.207115 6.317746 4.271524 46 H 5.799776 6.801715 8.358185 6.287583 3.971231 47 H 5.429604 6.936228 8.818145 7.500434 5.133892 48 H 6.718161 8.072205 9.856828 7.990607 5.625313 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371169 6.436790 6.187900 4.651744 4.332314 47 H 4.719873 6.816330 6.074715 4.766473 4.906615 48 H 3.315584 5.103890 4.705185 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840705329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442174560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000011 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000050 0.000005930 0.000002327 2 9 0.000002912 0.000004427 0.000002098 3 9 -0.000002949 -0.000002549 -0.000001287 4 8 -0.000001085 -0.000001414 -0.000000678 5 7 0.000004864 -0.000001346 0.000000054 6 7 0.000005042 -0.000003869 -0.000000896 7 7 0.000007617 -0.000003307 -0.000000323 8 7 -0.000001476 0.000001252 0.000000522 9 7 -0.000003712 -0.000007616 -0.000003419 10 6 0.000006297 -0.000004877 -0.000001189 11 6 0.000006680 -0.000000711 0.000000246 12 6 0.000003139 0.000000494 0.000000613 13 6 0.000000314 0.000000732 0.000000436 14 6 -0.000001180 0.000003246 0.000001103 15 6 -0.000004195 0.000003459 0.000000867 16 6 -0.000000934 0.000003279 0.000001195 17 6 -0.000000109 0.000004164 0.000001592 18 6 -0.000001089 0.000001791 0.000000560 19 6 -0.000003071 -0.000006143 -0.000002548 20 6 -0.000001667 -0.000000191 -0.000000298 21 6 -0.000000847 0.000000069 -0.000000234 22 6 -0.000001542 -0.000001782 -0.000000824 23 6 -0.000002770 -0.000004018 -0.000001963 24 6 -0.000003514 -0.000004294 -0.000002299 25 6 -0.000003100 -0.000002367 -0.000001242 26 6 0.000000179 0.000000808 0.000000397 27 6 -0.000001229 -0.000000965 -0.000000654 28 6 -0.000001482 -0.000000798 -0.000000509 29 6 -0.000000070 0.000000936 0.000000409 30 6 0.000001426 0.000002774 0.000001125 31 6 0.000001357 0.000002769 0.000001174 32 1 0.000006769 -0.000006945 -0.000001924 33 1 0.000007058 0.000000888 0.000001169 34 1 -0.000001399 -0.000001201 -0.000000648 35 1 -0.000000165 0.000004940 0.000001887 36 1 0.000000163 0.000005074 0.000001982 37 1 0.000000235 0.000001692 0.000000698 38 1 -0.000000730 -0.000001675 -0.000000704 39 1 -0.000004535 -0.000006031 -0.000002857 40 1 -0.000003611 -0.000002613 -0.000001397 41 1 -0.000002423 -0.000002372 -0.000001195 42 1 -0.000000267 0.000001001 0.000000391 43 1 0.000002444 0.000004232 0.000001949 44 1 0.000004179 0.000002441 0.000001422 45 1 0.000003261 0.000000076 0.000000437 46 1 -0.000005236 0.000001812 0.000000112 47 1 -0.000005187 0.000005201 0.000001440 48 1 -0.000004412 0.000003596 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007617 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000048 Search for a local minimum. Step number 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= 9.09D-12 DEPred=-3.10D-11 R=-2.94D-01 Trust test=-2.94D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00240 0.00285 0.00340 0.00695 Eigenvalues --- 0.00845 0.01132 0.01330 0.01684 0.01778 Eigenvalues --- 0.01834 0.01888 0.01944 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02277 0.02282 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02553 Eigenvalues --- 0.02587 0.02664 0.03361 0.03822 0.04707 Eigenvalues --- 0.04844 0.04976 0.05398 0.05451 0.05608 Eigenvalues --- 0.05696 0.05946 0.05978 0.06574 0.06907 Eigenvalues --- 0.07548 0.08324 0.08460 0.09609 0.12738 Eigenvalues --- 0.15311 0.15564 0.15770 0.15895 0.15983 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16019 Eigenvalues --- 0.16036 0.16074 0.16160 0.16436 0.17046 Eigenvalues --- 0.19175 0.19455 0.20720 0.22059 0.22242 Eigenvalues --- 0.22797 0.22913 0.23085 0.23616 0.24029 Eigenvalues --- 0.24194 0.24631 0.24964 0.25004 0.25072 Eigenvalues --- 0.25164 0.25725 0.25830 0.26289 0.26402 Eigenvalues --- 0.29526 0.30077 0.30502 0.31416 0.32708 Eigenvalues --- 0.33798 0.34241 0.34807 0.34957 0.35004 Eigenvalues --- 0.35083 0.35173 0.35390 0.35850 0.35950 Eigenvalues --- 0.35986 0.35998 0.36035 0.36099 0.36180 Eigenvalues --- 0.36410 0.36491 0.36627 0.37219 0.38551 Eigenvalues --- 0.39106 0.40134 0.41391 0.42408 0.42913 Eigenvalues --- 0.43269 0.43977 0.46115 0.46362 0.46988 Eigenvalues --- 0.47245 0.47539 0.47654 0.47999 0.48356 Eigenvalues --- 0.48851 0.49444 0.50459 0.52307 0.52844 Eigenvalues --- 0.53515 0.54064 0.54573 0.55838 0.60189 Eigenvalues --- 0.63714 0.67415 1.28968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.04051357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23880763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.339450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902670 8.103455 6.707371 2 9 0 -1.697019 11.031317 3.033295 3 9 0 2.321718 9.168320 -0.073655 4 8 0 1.177112 8.315103 4.493246 5 7 0 1.079470 11.286968 4.980484 6 7 0 2.365740 11.070385 5.323395 7 7 0 2.157490 13.025875 4.211461 8 7 0 -0.480708 7.326343 6.511792 9 7 0 3.577530 4.015256 12.028136 10 6 0 2.968043 12.140489 4.842017 11 6 0 0.976213 12.449076 4.316281 12 6 0 0.046911 10.313928 5.241096 13 6 0 0.063434 9.133616 4.239872 14 6 0 -1.258347 8.319576 4.396126 15 6 0 -1.263053 7.089952 3.487267 16 6 0 -1.428183 7.895641 5.824560 17 6 0 -2.170564 7.374914 8.072497 18 6 0 -0.877298 7.027788 7.795510 19 6 0 2.820975 4.525257 11.312724 20 6 0 0.069027 6.385150 8.712400 21 6 0 -0.209732 6.269817 10.078406 22 6 0 0.686095 5.658971 10.933826 23 6 0 1.889901 5.153150 10.432319 24 6 0 2.181740 5.265438 9.070233 25 6 0 1.275970 5.876031 8.223159 26 6 0 0.193146 9.629453 2.812232 27 6 0 1.221590 9.170883 1.995457 28 6 0 1.318275 9.627110 0.694067 29 6 0 0.425121 10.532910 0.153628 30 6 0 -0.603144 11.000346 0.960298 31 6 0 -0.697124 10.542537 2.259195 32 1 0 4.028897 12.289748 4.956957 33 1 0 0.035980 12.825302 3.949045 34 1 0 0.990446 7.853051 5.328568 35 1 0 -2.085185 8.975582 4.125566 36 1 0 -2.727352 7.232391 8.982271 37 1 0 -1.128242 6.670884 10.482311 38 1 0 0.463937 5.576519 11.987659 39 1 0 3.111277 4.873471 8.683810 40 1 0 1.495382 5.957713 7.169203 41 1 0 1.937489 8.463553 2.382152 42 1 0 0.535766 10.864231 -0.867928 43 1 0 -1.327377 11.713785 0.596272 44 1 0 -0.907558 10.831618 5.209918 45 1 0 0.199381 9.921314 6.243553 46 1 0 -0.412907 6.452159 3.721844 47 1 0 -2.178803 6.518853 3.627760 48 1 0 -1.198148 7.387784 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850237 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646694 4.215436 4.784839 0.000000 5 N 5.382782 3.400852 5.619267 3.013124 0.000000 6 N 6.202758 4.663914 5.722582 3.113449 1.348698 7 N 7.487657 4.497063 5.768009 4.819950 2.185708 8 N 2.551088 5.225531 7.390168 2.792945 4.523893 9 N 9.328285 12.567941 13.213042 9.001403 10.430125 10 C 7.364948 5.124894 5.780602 4.238237 2.077108 11 C 6.296624 3.286680 5.643163 4.142633 1.342506 12 C 3.966885 2.903502 5.893534 2.414940 1.442534 13 C 3.993439 2.855922 4.869042 1.405148 2.493544 14 C 2.844707 3.066477 5.789315 2.437398 3.822601 15 C 3.752945 3.991087 5.463549 2.909879 5.033096 16 C 1.731084 4.206648 7.104253 2.955657 4.301382 17 C 1.711817 6.243963 9.474001 4.990183 5.952095 18 C 2.538353 6.275259 8.760100 4.096673 5.467535 19 C 8.171468 11.458185 12.306783 7.973110 9.426072 20 C 3.975386 7.547053 9.487645 4.770097 6.243077 21 C 4.688073 8.632352 10.856975 6.107417 7.267920 22 C 6.059509 9.846812 11.668566 6.984068 8.201913 23 C 6.748946 10.107640 11.255378 6.765988 8.246395 24 C 6.284002 9.205148 9.942975 5.590934 7.362056 25 C 4.971927 7.896222 8.987206 4.457701 6.311244 26 C 5.204311 2.363644 3.615496 2.349790 2.869536 27 C 6.352248 3.613392 2.343398 2.640699 3.661748 28 C 7.503180 4.066421 1.344167 4.021822 4.602773 29 C 7.741317 3.611699 2.347519 4.931171 4.929028 30 C 6.834372 2.344107 3.602805 4.781377 4.367521 31 C 5.531711 1.355701 4.055129 3.669497 3.334048 32 H 8.284662 6.170109 6.161561 4.913808 3.115323 33 H 6.208049 2.657116 5.897477 4.684040 2.125843 34 H 4.137651 4.753117 5.717187 0.972676 3.452662 35 H 2.845102 2.360037 6.090271 3.348732 4.011039 36 H 2.442265 7.133283 10.547546 6.047185 6.851700 37 H 4.410332 8.650128 11.382787 6.624727 7.513477 38 H 6.752843 10.705381 12.721151 8.010910 9.060277 39 H 7.106804 9.641944 9.785822 5.757313 7.679571 40 H 4.915319 7.282761 7.965539 3.580409 5.776196 41 H 6.501102 4.497449 2.583663 2.248762 3.931818 42 H 8.765265 4.498087 2.587781 5.970893 5.888823 43 H 7.270596 2.557632 4.499343 5.745425 5.019601 44 H 3.696716 2.323966 6.411781 3.345492 2.051406 45 H 3.625253 3.890269 6.706596 2.568938 2.057891 46 H 4.223632 4.805385 5.409391 2.567835 5.214090 47 H 3.538212 4.576881 6.401159 3.903555 5.931368 48 H 4.648484 3.724712 4.678653 3.272332 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851021 6.688518 0.000000 9 N 9.807998 12.012834 7.606750 0.000000 10 C 1.318946 1.355915 6.152888 10.864217 0.000000 11 C 2.201330 1.318749 5.760667 11.720447 2.083028 12 C 2.440486 3.587388 3.289181 9.909715 3.468228 13 C 3.197767 4.419905 2.953633 9.960097 4.223816 14 C 4.643359 5.818187 2.463184 10.008019 5.714943 15 C 5.690637 6.889104 3.133001 10.287441 6.726474 16 C 4.972325 6.463625 1.301575 8.865603 6.189583 17 C 6.464683 8.097717 2.300820 7.744351 7.716994 18 C 5.742059 7.617900 1.376354 6.843680 7.046239 19 C 8.883580 11.096335 6.464994 1.159436 9.994170 20 C 6.221870 8.289714 2.455754 5.377741 7.517186 21 C 7.231089 9.255761 3.729667 4.819527 8.484269 22 C 7.973804 10.080996 4.867848 3.501387 9.183001 23 C 7.832062 10.037454 5.070807 2.586412 9.013145 24 C 6.911588 9.156017 4.228662 3.501482 8.109403 25 C 6.047937 8.245670 2.849228 4.820530 7.317013 26 C 3.619722 4.165593 4.409664 11.309560 4.257391 27 C 3.999045 4.543957 5.166956 11.523264 4.468955 28 C 4.960938 4.962655 6.509669 12.847500 5.122919 29 C 5.548097 5.067740 7.178360 13.907604 5.570615 30 C 5.277859 4.721645 6.658256 13.739235 5.396392 31 C 4.364526 4.257597 5.336227 12.502411 4.760028 32 H 2.094568 2.144718 6.883999 10.893692 1.077452 33 H 3.224338 2.147066 6.088776 12.467205 3.140598 34 H 3.498956 5.419227 1.960035 8.142843 4.746551 35 H 5.062976 5.866220 3.314877 10.914293 6.005419 36 H 7.352357 8.954706 3.340584 7.705763 8.583045 37 H 7.627446 9.513439 4.076021 5.620162 8.860534 38 H 8.843745 10.900931 5.825749 3.483337 10.020801 39 H 7.088720 9.347369 4.861749 3.484027 8.221280 40 H 5.504902 7.690614 2.492042 5.631848 6.768401 41 H 3.953464 4.920320 4.918826 10.748120 4.542338 42 H 6.459395 5.753510 8.246826 14.915403 6.336267 43 H 6.033139 5.189939 7.413492 14.629182 6.054672 44 H 3.283956 3.899513 3.763512 10.633292 4.107161 45 H 2.619192 4.195461 2.695987 8.930554 3.815040 46 H 5.622619 7.075338 2.924484 9.531871 6.711386 47 H 6.651653 7.841268 3.442849 10.486643 7.717982 48 H 5.879078 6.795462 4.132706 11.228058 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528856 1.560186 0.000000 15 C 5.867009 3.896914 2.550008 1.529058 0.000000 16 C 5.365613 2.892135 2.503745 1.499663 2.477769 17 C 7.053970 4.644548 4.772085 3.903874 4.682852 18 C 6.703052 4.263556 4.238166 3.656464 4.325925 19 C 10.730343 8.835655 8.880667 8.881275 9.192101 20 C 7.544537 5.242684 5.249533 4.912651 5.438124 21 C 8.531811 6.310331 6.508798 6.131021 6.724970 22 C 9.485863 7.381352 7.567687 7.321284 7.829311 23 C 9.564062 7.548446 7.584622 7.508218 7.869311 24 C 8.698161 6.686332 6.540826 6.558142 6.809182 25 C 7.652351 5.486184 5.286651 5.199986 5.508985 26 C 3.290233 2.527701 1.516850 2.516213 3.004206 27 C 4.024051 3.636014 2.525889 3.555000 3.567804 28 C 4.604447 4.771117 3.793533 4.696154 4.571913 29 C 4.615526 5.106205 4.334308 5.072642 5.081047 30 C 3.981936 4.383945 3.832051 4.406896 4.702365 31 C 3.265969 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118621 6.635642 7.563240 33 H 1.077241 2.824273 3.703226 4.709218 5.898726 34 H 4.706206 2.637010 1.919494 2.478743 3.008483 35 H 4.633972 2.753436 2.157453 1.089591 2.153817 36 H 7.918438 5.584692 5.821811 4.936869 5.688543 37 H 8.708396 6.490230 6.815658 6.306882 7.008882 38 H 10.312347 8.254275 8.534726 8.253605 8.805091 39 H 9.001311 7.130301 6.869263 7.025204 7.145041 40 H 7.109606 4.979184 4.551683 4.566331 4.737888 41 H 4.533134 3.895091 2.722534 3.780236 3.653974 42 H 5.438911 6.153210 5.413663 6.115911 6.037272 43 H 4.436852 5.042089 4.676264 5.095518 5.453606 44 H 2.638816 1.086271 2.183352 2.663770 4.134485 45 H 3.272221 1.087342 2.157241 2.846669 4.213364 46 H 6.184337 4.175262 2.772267 2.157932 1.088373 47 H 6.752462 4.686070 3.498470 2.163383 1.088343 48 H 5.818619 4.236242 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222901 1.367390 0.000000 19 C 7.715878 6.598112 5.684248 0.000000 20 C 3.586480 2.530786 1.466015 4.218306 0.000000 21 C 4.714143 3.014926 2.496353 3.708397 1.398922 22 C 5.964685 4.392285 3.763892 2.446750 2.417197 23 C 6.305742 5.195418 4.257278 1.426976 2.791331 24 C 5.521224 4.938413 3.753467 2.446478 2.417718 25 C 4.140598 3.761376 2.479111 3.709049 1.398310 26 C 3.835222 6.191967 5.722550 10.257517 6.734455 27 C 4.827999 7.187672 6.529840 10.533344 7.362475 28 C 6.071488 8.466735 7.874485 11.876147 8.738683 29 C 6.522989 8.911734 8.507676 12.897962 9.517525 30 C 5.829316 8.135351 7.910532 12.681644 9.046929 31 C 4.500259 6.782281 6.560237 11.425895 7.714577 32 H 7.059790 8.502676 7.734104 10.106540 8.040410 33 H 5.473837 7.181812 7.017161 11.439874 8.010381 34 H 2.469330 4.213045 3.202395 7.087677 3.801850 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598751 2.934345 37 H 4.825417 2.718327 2.721994 4.570516 2.155849 38 H 6.851441 5.050081 4.634566 2.667642 3.396640 39 H 6.157559 5.876119 4.619404 2.667718 3.397246 40 H 3.756444 4.032811 2.677113 4.580163 2.144446 41 H 4.847726 7.102201 6.268086 9.800298 6.919750 42 H 7.580172 9.971497 9.579677 13.920238 10.585966 43 H 6.474826 8.685085 8.601754 13.554560 9.808966 44 H 3.044470 4.662440 4.599492 9.535008 5.743881 45 H 2.632085 3.930118 3.455474 7.854086 4.314701 46 H 2.745148 4.782156 4.140261 8.473039 5.014219 47 H 2.699056 4.526432 4.395801 9.382477 5.560951 48 H 3.427902 5.713569 5.374886 10.150459 6.474964 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421736 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015407 9.053619 8.998999 7.884270 6.673741 27 C 8.706259 9.618458 9.368536 8.137988 7.045799 28 C 10.083256 10.999929 10.732037 9.483138 8.411873 29 C 10.820269 11.833683 11.693540 10.504181 9.355629 30 C 10.279717 11.386997 11.407198 10.315803 9.085088 31 C 8.923775 10.050460 10.126112 9.084375 7.825487 32 H 8.968544 9.532287 9.245859 8.346973 7.706001 33 H 8.977964 10.028266 10.214293 9.379893 8.252151 34 H 5.148595 6.027067 5.843523 4.702657 3.516929 35 H 6.802559 8.064261 8.377794 7.511428 6.139613 36 H 2.909721 4.235072 5.267344 5.289218 4.294479 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140032 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400161 2.151108 1.080278 2.141420 40 H 3.386486 3.862199 3.383916 2.136410 1.079647 41 H 8.285853 9.086407 8.704379 7.417413 6.422635 42 H 11.894816 12.899563 12.733644 11.524875 10.396052 43 H 10.990759 12.148245 12.253188 11.211739 9.951190 44 H 6.708142 7.877761 8.206354 7.445008 6.197197 45 H 5.311017 6.356344 6.568028 5.796295 4.630571 46 H 6.362422 7.338230 7.212545 6.061828 4.842113 47 H 6.749081 7.894658 8.044968 7.085612 5.785012 48 H 7.780549 8.868211 8.852685 7.736762 6.467224 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380419 32 H 5.137120 5.136027 5.710459 6.256649 6.252332 33 H 3.395658 4.310099 4.739999 4.451031 3.559712 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938308 4.876803 4.950070 4.039188 36 H 7.234956 8.256359 9.528698 9.938634 9.113824 37 H 8.326422 9.154147 10.513536 11.135972 10.473238 38 H 10.034344 10.646013 12.028399 12.830105 12.335285 39 H 8.100017 8.171459 9.468259 10.583416 10.535092 40 H 5.844715 6.096481 7.444678 8.443707 8.269369 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198103 5.176686 5.237493 4.263849 45 H 3.443717 4.433326 5.668798 6.124720 5.451710 46 H 3.360043 3.611572 4.716432 5.485160 5.324316 47 H 3.995881 4.610895 5.522442 5.912924 5.448104 48 H 2.664138 3.038790 3.795166 4.214836 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715413 0.000000 33 H 2.933266 4.152842 0.000000 34 H 4.416139 5.390228 5.247606 0.000000 35 H 2.804532 7.004064 4.398960 3.488094 0.000000 36 H 7.763932 9.350236 8.015611 5.249456 5.199873 37 H 9.099187 9.417922 9.050738 5.696265 6.829025 38 H 10.984189 10.354089 10.832697 7.057146 8.936675 39 H 9.376455 8.350606 9.752285 4.963212 8.037918 40 H 7.066532 7.169895 7.724187 2.689834 5.584955 41 H 3.358345 5.063929 5.009565 3.154515 4.414020 42 H 3.376745 6.939982 5.224826 6.904382 5.947383 43 H 2.129402 6.930872 3.786198 6.532396 4.530777 44 H 2.972308 5.153515 2.540638 3.533887 2.451019 45 H 4.130950 4.682948 3.704675 2.395974 3.255691 46 H 4.353311 7.438586 6.392970 2.552148 3.054042 47 H 4.500931 8.579367 6.691771 3.836271 2.508405 48 H 3.199534 7.594390 5.775808 3.651980 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263308 0.000000 38 H 4.686000 2.449233 0.000000 39 H 6.304219 4.943564 4.291632 0.000000 40 H 4.769015 4.285873 4.942338 2.465914 0.000000 41 H 8.175455 8.844487 10.137657 7.346928 5.421305 42 H 10.993844 12.213968 13.900761 11.565386 9.465213 43 H 9.610816 11.099742 13.062868 11.484764 9.181708 44 H 5.522384 6.720010 8.685323 7.982385 5.776493 45 H 4.826660 5.504085 7.207079 6.317809 4.271601 46 H 5.799785 6.801725 8.358187 6.287546 3.971187 47 H 5.429625 6.936257 8.818161 7.500391 5.133842 48 H 6.718171 8.072212 9.856829 7.990579 5.625284 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715952 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371178 6.436798 6.187904 4.651742 4.332314 47 H 4.719879 6.816334 6.074715 4.766470 4.906615 48 H 3.315587 5.103895 4.705189 4.427657 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704163 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843310154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444779314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000020 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000135 0.000005834 0.000002361 2 9 0.000003093 0.000004371 0.000002010 3 9 -0.000002813 -0.000002621 -0.000001413 4 8 -0.000000959 -0.000001377 -0.000000723 5 7 0.000004905 -0.000001205 0.000000118 6 7 0.000004516 -0.000003853 -0.000001045 7 7 0.000007768 -0.000003098 -0.000000419 8 7 -0.000001608 0.000001452 0.000000050 9 7 -0.000003705 -0.000007623 -0.000003414 10 6 0.000006485 -0.000004785 -0.000001140 11 6 0.000006538 -0.000001441 0.000000450 12 6 0.000003360 0.000000713 0.000000602 13 6 -0.000000153 0.000000859 0.000000219 14 6 -0.000001067 0.000003368 0.000001127 15 6 -0.000004241 0.000003507 0.000000890 16 6 -0.000000745 0.000003224 0.000001297 17 6 -0.000000443 0.000004250 0.000001662 18 6 -0.000001096 0.000001840 0.000000535 19 6 -0.000003463 -0.000005846 -0.000002926 20 6 -0.000001624 -0.000000260 -0.000000260 21 6 -0.000000873 -0.000000003 0.000000087 22 6 -0.000001246 -0.000001987 -0.000000945 23 6 -0.000002605 -0.000004130 -0.000001846 24 6 -0.000003503 -0.000004309 -0.000001842 25 6 -0.000002876 -0.000002429 -0.000001337 26 6 0.000000203 0.000000809 0.000000318 27 6 -0.000001425 -0.000000935 -0.000000376 28 6 -0.000001499 -0.000000804 -0.000000469 29 6 -0.000000088 0.000000989 0.000000326 30 6 0.000001283 0.000002796 0.000001379 31 6 0.000001393 0.000002662 0.000001224 32 1 0.000006850 -0.000006934 -0.000001936 33 1 0.000007107 0.000001000 0.000001202 34 1 -0.000001398 -0.000001320 -0.000000554 35 1 -0.000000095 0.000004846 0.000001915 36 1 0.000000141 0.000005069 0.000002031 37 1 0.000000182 0.000001635 0.000000678 38 1 -0.000000787 -0.000001687 -0.000000772 39 1 -0.000004570 -0.000005949 -0.000002882 40 1 -0.000003595 -0.000002549 -0.000001457 41 1 -0.000002420 -0.000002380 -0.000001221 42 1 -0.000000250 0.000001013 0.000000328 43 1 0.000002468 0.000004233 0.000001930 44 1 0.000004261 0.000002410 0.000001454 45 1 0.000003263 0.000000087 0.000000367 46 1 -0.000005227 0.000001801 0.000000101 47 1 -0.000005170 0.000005195 0.000001433 48 1 -0.000004408 0.000003563 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007768 RMS 0.000002882 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 0.000000077 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= -1.82D-12 DEPred=-1.34D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00237 0.00319 0.00339 0.00690 Eigenvalues --- 0.00846 0.01137 0.01339 0.01684 0.01780 Eigenvalues --- 0.01834 0.01890 0.01944 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02241 Eigenvalues --- 0.02252 0.02256 0.02272 0.02280 0.02282 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02560 Eigenvalues --- 0.02590 0.02662 0.03363 0.03846 0.04707 Eigenvalues --- 0.04849 0.04969 0.05387 0.05452 0.05606 Eigenvalues --- 0.05696 0.05927 0.05972 0.06582 0.06936 Eigenvalues --- 0.07581 0.08356 0.08477 0.09604 0.12745 Eigenvalues --- 0.15288 0.15566 0.15793 0.15892 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16023 Eigenvalues --- 0.16038 0.16075 0.16161 0.16439 0.17036 Eigenvalues --- 0.19164 0.19477 0.20642 0.22058 0.22214 Eigenvalues --- 0.22826 0.22898 0.23090 0.23619 0.24018 Eigenvalues --- 0.24172 0.24621 0.24964 0.25005 0.25062 Eigenvalues --- 0.25163 0.25713 0.25842 0.26319 0.26453 Eigenvalues --- 0.29563 0.30087 0.30497 0.31393 0.32719 Eigenvalues --- 0.33826 0.34230 0.34802 0.34958 0.35006 Eigenvalues --- 0.35087 0.35189 0.35394 0.35853 0.35950 Eigenvalues --- 0.35987 0.35997 0.36032 0.36107 0.36184 Eigenvalues --- 0.36412 0.36491 0.36613 0.37209 0.38525 Eigenvalues --- 0.39103 0.40146 0.41348 0.42421 0.42918 Eigenvalues --- 0.43274 0.43965 0.46122 0.46381 0.46989 Eigenvalues --- 0.47257 0.47555 0.47674 0.47999 0.48381 Eigenvalues --- 0.48851 0.49465 0.50473 0.52301 0.52795 Eigenvalues --- 0.53524 0.54067 0.54612 0.55803 0.60183 Eigenvalues --- 0.63743 0.67354 1.29006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.18915555D-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= 1.88871305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 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0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-5.908639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902696 8.103400 6.707355 2 9 0 -1.696997 11.031347 3.033324 3 9 0 2.321671 9.168296 -0.073682 4 8 0 1.177101 8.315075 4.493226 5 7 0 1.079512 11.286943 4.980476 6 7 0 2.365786 11.070332 5.323352 7 7 0 2.157543 13.025841 4.211448 8 7 0 -0.480710 7.326361 6.511800 9 7 0 3.577549 4.015337 12.028172 10 6 0 2.968096 12.140433 4.841973 11 6 0 0.976259 12.449062 4.316291 12 6 0 0.046942 10.313917 5.241100 13 6 0 0.063433 9.133609 4.239869 14 6 0 -1.258357 8.319589 4.396131 15 6 0 -1.263092 7.089973 3.487263 16 6 0 -1.428190 7.895643 5.824562 17 6 0 -2.170592 7.374857 8.072479 18 6 0 -0.877311 7.027773 7.795508 19 6 0 2.820988 4.525321 11.312752 20 6 0 0.069020 6.385151 8.712404 21 6 0 -0.209795 6.269714 10.078391 22 6 0 0.686038 5.658888 10.933817 23 6 0 1.889908 5.153191 10.432339 24 6 0 2.181803 5.265581 9.070274 25 6 0 1.276025 5.876152 8.223192 26 6 0 0.193139 9.629452 2.812231 27 6 0 1.221566 9.170868 1.995442 28 6 0 1.318244 9.627100 0.694054 29 6 0 0.425101 10.532919 0.153629 30 6 0 -0.603147 11.000370 0.960314 31 6 0 -0.697121 10.542555 2.259209 32 1 0 4.028957 12.289670 4.956888 33 1 0 0.036024 12.825311 3.949084 34 1 0 0.990441 7.853034 5.328555 35 1 0 -2.085188 8.975610 4.125584 36 1 0 -2.727390 7.232311 8.982243 37 1 0 -1.128357 6.670682 10.482277 38 1 0 0.463835 5.576356 11.987634 39 1 0 3.111389 4.873709 8.683872 40 1 0 1.495484 5.957911 7.169252 41 1 0 1.937456 8.463522 2.382125 42 1 0 0.535741 10.864244 -0.867926 43 1 0 -1.327370 11.713823 0.596299 44 1 0 -0.907519 10.831621 5.209938 45 1 0 0.199421 9.921296 6.243553 46 1 0 -0.412952 6.452166 3.721823 47 1 0 -2.178848 6.518885 3.627763 48 1 0 -1.198197 7.387812 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784838 0.000000 5 N 5.382846 3.400843 5.619266 3.013127 0.000000 6 N 6.202826 4.663900 5.722558 3.113443 1.348698 7 N 7.487723 4.497051 5.768009 4.819956 2.185708 8 N 2.551088 5.225522 7.390172 2.792944 4.523876 9 N 9.328287 12.567916 13.213065 9.001405 10.430075 10 C 7.365018 5.124879 5.780582 4.238236 2.077108 11 C 6.296686 3.286673 5.643175 4.142642 1.342506 12 C 3.966945 2.903499 5.893535 2.414941 1.442534 13 C 3.993462 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066477 5.789312 2.437397 3.822601 15 C 3.752909 3.991086 5.463542 2.909877 5.033095 16 C 1.731085 4.206651 7.104252 2.955659 4.301391 17 C 1.711817 6.243981 9.474006 4.990201 5.952148 18 C 2.538354 6.275261 8.760107 4.096684 5.467549 19 C 8.171469 11.458164 12.306804 7.973114 9.426028 20 C 3.975387 7.547046 9.487657 4.770106 6.243072 21 C 4.688071 8.632375 10.857011 6.107458 7.267987 22 C 6.059508 9.846826 11.668603 6.984103 8.201957 23 C 6.748948 10.107623 11.255397 6.765994 8.246361 24 C 6.284007 9.205103 9.942971 5.590904 7.361950 25 C 4.971932 7.896179 8.987197 4.457665 6.311140 26 C 5.204327 2.363643 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661746 28 C 7.503185 4.066421 1.344168 4.021821 4.602770 29 C 7.741325 3.611699 2.347519 4.931170 4.929022 30 C 6.834387 2.344107 3.602805 4.781377 4.367513 31 C 5.531730 1.355701 4.055130 3.669497 3.334041 32 H 8.284733 6.170091 6.161528 4.913803 3.115324 33 H 6.208106 2.657120 5.897508 4.684056 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452655 35 H 2.845102 2.360039 6.090269 3.348731 4.011038 36 H 2.442263 7.133304 10.547551 6.047206 6.851765 37 H 4.410329 8.650182 11.382840 6.624794 7.513612 38 H 6.752839 10.705410 12.721201 8.010961 9.060361 39 H 7.106810 9.641876 9.785800 5.757255 7.679403 40 H 4.915329 7.282691 7.965504 3.580322 5.776016 41 H 6.501106 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498087 2.587781 5.970892 5.888817 43 H 7.270612 2.557633 4.499344 5.745424 5.019593 44 H 3.696779 2.323966 6.411784 3.345493 2.051405 45 H 3.625326 3.890269 6.706595 2.568939 2.057891 46 H 4.223600 4.805383 5.409379 2.567832 5.214089 47 H 3.538154 4.576883 6.401152 3.903553 5.931368 48 H 4.648452 3.724710 4.678648 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688503 0.000000 9 N 9.807952 12.012775 7.606753 0.000000 10 C 1.318946 1.355915 6.152875 10.864164 0.000000 11 C 2.201330 1.318749 5.760649 11.720389 2.083028 12 C 2.440485 3.587388 3.289162 9.909673 3.468228 13 C 3.197759 4.419906 2.953626 9.960089 4.223811 14 C 4.643355 5.818186 2.463187 10.008027 5.714939 15 C 5.690628 6.889102 3.133022 10.287484 6.726466 16 C 4.972336 6.463633 1.301575 8.865606 6.189592 17 C 6.464747 8.097773 2.300820 7.744353 7.717058 18 C 5.742083 7.617916 1.376355 6.843682 7.046263 19 C 8.883541 11.096284 6.464997 1.159436 9.994126 20 C 6.221875 8.289710 2.455756 5.377742 7.517190 21 C 7.231179 9.255839 3.729674 4.819526 8.484362 22 C 7.973870 10.081050 4.867854 3.501386 9.183071 23 C 7.832035 10.037417 5.070811 2.586412 9.013115 24 C 6.911470 9.155895 4.228662 3.501482 8.109277 25 C 6.047823 8.245557 2.849226 4.820530 7.316896 26 C 3.619704 4.165591 4.409661 11.309557 4.257377 27 C 3.999024 4.543958 5.166957 11.523273 4.468939 28 C 4.960914 4.962653 6.509670 12.847512 5.122898 29 C 5.548072 5.067732 7.178359 13.907608 5.570591 30 C 5.277837 4.721633 6.658253 13.739228 5.396369 31 C 4.364507 4.257588 5.336222 12.502400 4.760010 32 H 2.094568 2.144718 6.883987 10.893641 1.077452 33 H 3.224338 2.147066 6.088758 12.467145 3.140598 34 H 3.498944 5.419224 1.960036 8.142844 4.746543 35 H 5.062972 5.866218 3.314875 10.914292 6.005414 36 H 7.352437 8.954778 3.340584 7.705767 8.583126 37 H 7.627612 9.513595 4.076033 5.620160 8.860708 38 H 8.843860 10.901034 5.825757 3.483337 10.020924 39 H 7.088523 9.347173 4.861746 3.484028 8.221070 40 H 5.504691 7.690420 2.492035 5.631846 6.768190 41 H 3.953447 4.920327 4.918829 10.748138 4.542328 42 H 6.459370 5.753502 8.246826 14.915410 6.336241 43 H 6.033118 5.189924 7.413488 14.629170 6.054648 44 H 3.283957 3.899512 3.763490 10.633244 4.107162 45 H 2.619197 4.195461 2.695964 8.930504 3.815044 46 H 5.622610 7.075336 2.924513 9.531928 6.711378 47 H 6.651647 7.841266 3.442872 10.486693 7.717975 48 H 5.879066 6.795458 4.132726 11.228105 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477768 17 C 7.054017 4.644592 4.772104 3.903873 4.682833 18 C 6.703062 4.263565 4.238174 3.656467 4.325931 19 C 10.730292 8.835618 8.880659 8.881283 9.192141 20 C 7.544528 5.242675 5.249535 4.912656 5.438143 21 C 8.531873 6.310378 6.508831 6.131031 6.724971 22 C 9.485902 7.381380 7.567712 7.321294 7.829322 23 C 9.564022 7.548416 7.584618 7.508226 7.869347 24 C 8.698051 6.686247 6.540791 6.558146 6.809238 25 C 7.652246 5.486098 5.286612 5.199988 5.509039 26 C 3.290238 2.527700 1.516850 2.516212 3.004203 27 C 4.024061 3.636014 2.525888 3.554997 3.567798 28 C 4.604457 4.771117 3.793533 4.696151 4.571907 29 C 4.615531 5.106204 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406895 4.702362 31 C 3.265969 3.081814 2.546878 3.134166 3.707933 32 H 3.123257 4.454303 5.118614 6.635637 7.563229 33 H 1.077241 2.824275 3.703238 4.709226 5.898737 34 H 4.706203 2.637003 1.919493 2.478746 3.008493 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918498 5.584744 5.821833 4.936867 5.688518 37 H 8.708528 6.490333 6.815719 6.306898 7.008864 38 H 10.312428 8.254333 8.534767 8.253617 8.805091 39 H 9.001139 7.130173 6.869202 7.025204 7.145114 40 H 7.109431 4.979039 4.551605 4.566329 4.737969 41 H 4.533147 3.895092 2.722534 3.780233 3.653968 42 H 5.438916 6.153209 5.413662 6.115909 6.037267 43 H 4.436848 5.042087 4.676263 5.095518 5.453604 44 H 2.638814 1.086271 2.183353 2.663771 4.134486 45 H 3.272219 1.087342 2.157242 2.846673 4.213369 46 H 6.184339 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598114 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714148 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446478 2.417718 25 C 4.140598 3.761383 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257515 6.734459 27 C 4.827999 7.187682 6.529848 10.533354 7.362483 28 C 6.071488 8.466743 7.874492 11.876159 8.738692 29 C 6.522990 8.911742 8.507681 12.897967 9.517531 30 C 5.829317 8.135362 7.910536 12.681639 9.046931 31 C 4.500261 6.782295 6.560242 11.425885 7.714577 32 H 7.059800 8.502746 7.734131 10.106499 8.040419 33 H 5.473844 7.181851 7.017165 11.439820 8.010366 34 H 2.469335 4.213063 3.202407 7.087680 3.801859 35 H 2.117664 4.260009 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598755 2.934348 37 H 4.825426 2.718316 2.721996 4.570514 2.155850 38 H 6.851446 5.050074 4.634566 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919763 42 H 7.580172 9.971504 9.579682 13.920245 10.585973 43 H 6.474828 8.685097 8.601757 13.554550 9.808965 44 H 3.044475 4.662479 4.599494 9.534964 5.743866 45 H 2.632098 3.930175 3.455487 7.854040 4.314690 46 H 2.745150 4.782140 4.140273 8.473093 5.014248 47 H 2.699052 4.526396 4.395801 9.382523 5.560969 48 H 3.427902 5.713552 5.374892 10.150502 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015440 9.053645 8.998999 7.884241 6.673710 27 C 8.706294 9.618490 9.368546 8.137971 7.045779 28 C 10.083290 10.999962 10.732049 9.483125 8.411856 29 C 10.820300 11.833711 11.693546 10.504161 9.355608 30 C 10.279745 11.387019 11.407195 10.315775 9.085059 31 C 8.923803 10.050481 10.126106 9.084342 7.825453 32 H 8.968650 9.532369 9.245833 8.346841 7.705880 33 H 8.978011 10.028292 10.214250 9.379791 8.252055 34 H 5.148632 6.027098 5.843527 4.702629 3.516894 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267348 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285891 9.086444 8.704396 7.417404 6.422620 42 H 11.894847 12.899592 12.733652 11.524859 10.396033 43 H 10.990785 12.148264 12.253181 11.211707 9.951159 44 H 6.708178 7.877778 8.206317 7.444925 6.197116 45 H 5.311072 6.356375 6.567991 5.796195 4.630468 46 H 6.362430 7.338251 7.212594 6.061902 4.842185 47 H 6.749064 7.894657 8.045008 7.085688 5.785087 48 H 7.780554 8.868226 8.852723 7.736818 6.467275 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137100 5.136003 5.710428 6.256615 6.252302 33 H 3.395679 4.310126 4.740028 4.451058 3.559733 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234972 8.256370 9.528707 9.938643 9.113837 37 H 8.326480 9.154203 10.513590 11.136026 10.473291 38 H 10.034385 10.646060 12.028446 12.830148 12.335323 39 H 8.099965 8.171420 9.468225 10.583375 10.535042 40 H 5.844651 6.096428 7.444633 8.443659 8.269314 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360037 3.611562 4.716422 5.485151 5.324309 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038786 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715390 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390218 5.247609 0.000000 35 H 2.804533 7.004058 4.398965 3.488096 0.000000 36 H 7.763948 9.350325 8.015659 5.249476 5.199870 37 H 9.099242 9.418112 9.050848 5.696325 6.829038 38 H 10.984226 10.354230 10.832759 7.057189 8.936681 39 H 9.376399 8.350378 9.752131 4.963159 8.037909 40 H 7.066470 7.169673 7.724033 2.689744 5.584947 41 H 3.358345 5.063910 5.009592 3.154518 4.414018 42 H 3.376745 6.939946 5.224853 6.904383 5.947382 43 H 2.129402 6.930842 3.786214 6.532395 4.530778 44 H 2.972310 5.153517 2.540635 3.533880 2.451021 45 H 4.130950 4.682953 3.704671 2.395964 3.255695 46 H 4.353306 7.438574 6.392981 2.552161 3.054041 47 H 4.500931 8.579357 6.691780 3.836280 2.508405 48 H 3.199531 7.594373 5.775821 3.651993 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844544 10.137707 7.346897 5.421256 42 H 10.993852 12.214020 13.900804 11.565349 9.465170 43 H 9.610830 11.099794 13.062903 11.484710 9.181652 44 H 5.522431 6.720100 8.685367 7.982265 5.776364 45 H 4.826726 5.504204 7.207142 6.317661 4.271430 46 H 5.799764 6.801712 8.358195 6.287641 3.971294 47 H 5.429579 6.936205 8.818140 7.500497 5.133961 48 H 6.718147 8.072201 9.856835 7.990651 5.625357 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181601 6.118474 1.767022 0.000000 46 H 3.371166 6.436788 6.187899 4.651743 4.332318 47 H 4.719872 6.816330 6.074715 4.766472 4.906620 48 H 3.315583 5.103890 4.705185 4.427658 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840599729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442068941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000019 -0.000028 0.000034 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000121 0.000005948 0.000002261 2 9 0.000002884 0.000004490 0.000002103 3 9 -0.000002990 -0.000002526 -0.000001290 4 8 -0.000001179 -0.000001361 -0.000000480 5 7 0.000004931 -0.000001333 0.000000123 6 7 0.000004842 -0.000003893 -0.000000927 7 7 0.000007427 -0.000003168 -0.000000326 8 7 -0.000001509 0.000001290 0.000000516 9 7 -0.000003718 -0.000007626 -0.000003441 10 6 0.000006411 -0.000005039 -0.000001157 11 6 0.000006680 -0.000000850 0.000000180 12 6 0.000003232 0.000000581 0.000000590 13 6 0.000000445 0.000000873 0.000000382 14 6 -0.000001115 0.000003301 0.000001225 15 6 -0.000004222 0.000003446 0.000000894 16 6 -0.000001128 0.000003183 0.000001156 17 6 -0.000000101 0.000004201 0.000001666 18 6 -0.000001089 0.000001709 0.000000462 19 6 -0.000003178 -0.000006067 -0.000002613 20 6 -0.000001678 -0.000000154 -0.000000255 21 6 -0.000000808 0.000000002 -0.000000137 22 6 -0.000001419 -0.000001788 -0.000000925 23 6 -0.000002767 -0.000004026 -0.000001906 24 6 -0.000003649 -0.000004285 -0.000002229 25 6 -0.000002944 -0.000002436 -0.000001244 26 6 0.000000164 0.000000821 0.000000268 27 6 -0.000001344 -0.000000949 -0.000000516 28 6 -0.000001413 -0.000000846 -0.000000592 29 6 -0.000000100 0.000000983 0.000000382 30 6 0.000001376 0.000002756 0.000001243 31 6 0.000001537 0.000002619 0.000001117 32 1 0.000006807 -0.000006906 -0.000001908 33 1 0.000007112 0.000000870 0.000001165 34 1 -0.000001381 -0.000001134 -0.000000784 35 1 -0.000000147 0.000004919 0.000001899 36 1 0.000000184 0.000005047 0.000002028 37 1 0.000000206 0.000001751 0.000000688 38 1 -0.000000735 -0.000001672 -0.000000732 39 1 -0.000004535 -0.000006024 -0.000002864 40 1 -0.000003637 -0.000002609 -0.000001407 41 1 -0.000002417 -0.000002345 -0.000001182 42 1 -0.000000244 0.000000996 0.000000384 43 1 0.000002435 0.000004248 0.000001939 44 1 0.000004211 0.000002406 0.000001444 45 1 0.000003283 0.000000029 0.000000378 46 1 -0.000005258 0.000001820 0.000000095 47 1 -0.000005186 0.000005186 0.000001438 48 1 -0.000004396 0.000003564 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007626 RMS 0.000002883 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 0.000000056 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= -5.00D-11 DEPred=-5.91D-11 R= 8.47D-01 Trust test= 8.47D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00239 0.00287 0.00349 0.00696 Eigenvalues --- 0.00845 0.01134 0.01335 0.01684 0.01778 Eigenvalues --- 0.01834 0.01888 0.01945 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02236 0.02241 Eigenvalues --- 0.02252 0.02257 0.02272 0.02280 0.02282 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02549 Eigenvalues --- 0.02587 0.02663 0.03361 0.03826 0.04706 Eigenvalues --- 0.04846 0.04979 0.05398 0.05449 0.05607 Eigenvalues --- 0.05696 0.05937 0.05974 0.06567 0.06927 Eigenvalues --- 0.07555 0.08321 0.08462 0.09610 0.12736 Eigenvalues --- 0.15240 0.15557 0.15779 0.15897 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16019 Eigenvalues --- 0.16035 0.16074 0.16163 0.16432 0.17049 Eigenvalues --- 0.19172 0.19461 0.20738 0.22059 0.22258 Eigenvalues --- 0.22807 0.22929 0.23081 0.23619 0.24034 Eigenvalues --- 0.24213 0.24637 0.24966 0.25002 0.25083 Eigenvalues --- 0.25171 0.25738 0.25832 0.26298 0.26441 Eigenvalues --- 0.29525 0.30077 0.30488 0.31391 0.32704 Eigenvalues --- 0.33807 0.34269 0.34810 0.34957 0.35002 Eigenvalues --- 0.35083 0.35169 0.35393 0.35850 0.35950 Eigenvalues --- 0.35986 0.35998 0.36034 0.36102 0.36179 Eigenvalues --- 0.36413 0.36493 0.36634 0.37218 0.38556 Eigenvalues --- 0.39115 0.40156 0.41361 0.42404 0.42913 Eigenvalues --- 0.43252 0.43948 0.46117 0.46367 0.46978 Eigenvalues --- 0.47224 0.47484 0.47643 0.47996 0.48361 Eigenvalues --- 0.48850 0.49442 0.50482 0.52287 0.52797 Eigenvalues --- 0.53499 0.54045 0.54583 0.55849 0.60197 Eigenvalues --- 0.63731 0.67447 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.58113985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57470 0.42530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 -0.00000 2.05673 R27 2.05667 0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A8 1.95799 0.00000 -0.00000 0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A13 2.13899 0.00000 -0.00000 0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 -0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 -0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 0.00000 1.86748 A24 1.90079 -0.00000 -0.00000 0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 0.00000 -0.00000 0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 -0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08567 0.00000 -0.00000 0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 0.00000 2.07559 A51 2.10834 0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 0.00000 2.07602 A54 2.08991 -0.00000 -0.00000 0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A56 2.09348 -0.00000 -0.00000 0.00000 -0.00000 2.09348 A57 2.09376 0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09489 0.00000 -0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 0.00000 2.09453 A60 2.08969 0.00000 -0.00000 0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 0.00000 2.10006 A63 2.10832 -0.00000 -0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 -0.00000 0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 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D97 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D98 -3.13368 0.00000 0.00000 -0.00000 0.00000 -3.13368 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 -0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D105 0.02857 0.00000 -0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.691851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103426 6.707363 2 9 0 -1.697007 11.031336 3.033310 3 9 0 2.321689 9.168302 -0.073671 4 8 0 1.177106 8.315091 4.493236 5 7 0 1.079493 11.286955 4.980481 6 7 0 2.365764 11.070358 5.323380 7 7 0 2.157524 13.025854 4.211453 8 7 0 -0.480710 7.326354 6.511797 9 7 0 3.577541 4.015300 12.028154 10 6 0 2.968073 12.140458 4.841999 11 6 0 0.976243 12.449066 4.316282 12 6 0 0.046927 10.313924 5.241098 13 6 0 0.063433 9.133614 4.239870 14 6 0 -1.258353 8.319584 4.396129 15 6 0 -1.263074 7.089964 3.487266 16 6 0 -1.428187 7.895643 5.824562 17 6 0 -2.170579 7.374884 8.072488 18 6 0 -0.877305 7.027780 7.795509 19 6 0 2.820983 4.525292 11.312738 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209768 6.269756 10.078397 22 6 0 0.686062 5.658920 10.933820 23 6 0 1.889905 5.153172 10.432329 24 6 0 2.181777 5.265521 9.070255 25 6 0 1.276002 5.876102 8.223177 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221575 9.170874 1.995448 28 6 0 1.318256 9.627102 0.694059 29 6 0 0.425108 10.532912 0.153627 30 6 0 -0.603147 11.000358 0.960305 31 6 0 -0.697123 10.542547 2.259202 32 1 0 4.028931 12.289705 4.956931 33 1 0 0.036010 12.825304 3.949056 34 1 0 0.990443 7.853044 5.328561 35 1 0 -2.085187 8.975598 4.125576 36 1 0 -2.727372 7.232348 8.982256 37 1 0 -1.128309 6.670764 10.482291 38 1 0 0.463878 5.576421 11.987643 39 1 0 3.111343 4.873610 8.683844 40 1 0 1.495442 5.957830 7.169231 41 1 0 1.937469 8.463535 2.382137 42 1 0 0.535750 10.864234 -0.867929 43 1 0 -1.327374 11.713805 0.596285 44 1 0 -0.907537 10.831623 5.209928 45 1 0 0.199401 9.921306 6.243553 46 1 0 -0.412930 6.452165 3.721834 47 1 0 -2.178827 6.518871 3.627763 48 1 0 -1.198175 7.387799 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646703 4.215435 4.784839 0.000000 5 N 5.382817 3.400848 5.619270 3.013123 0.000000 6 N 6.202793 4.663910 5.722580 3.113445 1.348698 7 N 7.487694 4.497058 5.768010 4.819949 2.185708 8 N 2.551088 5.225528 7.390169 2.792944 4.523884 9 N 9.328286 12.567929 13.213053 9.001404 10.430097 10 C 7.364985 5.124889 5.780600 4.238234 2.077108 11 C 6.296660 3.286676 5.643167 4.142633 1.342506 12 C 3.966918 2.903500 5.893536 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752926 3.991088 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243975 9.474003 4.990193 5.952124 18 C 2.538353 6.275262 8.760103 4.096679 5.467543 19 C 8.171468 11.458175 12.306793 7.973112 9.426047 20 C 3.975386 7.547051 9.487650 4.770102 6.243074 21 C 4.688071 8.632368 10.856995 6.107441 7.267960 22 C 6.059509 9.846823 11.668586 6.984088 8.201940 23 C 6.748947 10.107632 11.255387 6.765991 8.246376 24 C 6.284005 9.205123 9.942971 5.590916 7.361994 25 C 4.971930 7.896198 8.987199 4.457680 6.311183 26 C 5.204320 2.363644 3.615496 2.349790 2.869536 27 C 6.352252 3.613391 2.343398 2.640698 3.661749 28 C 7.503183 4.066421 1.344167 4.021821 4.602774 29 C 7.741321 3.611699 2.347519 4.931170 4.929028 30 C 6.834381 2.344107 3.602805 4.781377 4.367520 31 C 5.531722 1.355701 4.055130 3.669497 3.334047 32 H 8.284698 6.170103 6.161557 4.913804 3.115324 33 H 6.208085 2.657116 5.897485 4.684043 2.125844 34 H 4.137659 4.753115 5.717188 0.972676 3.452657 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442264 7.133297 10.547548 6.047196 6.851735 37 H 4.410330 8.650163 11.382817 6.624766 7.513556 38 H 6.752841 10.705401 12.721179 8.010939 9.060327 39 H 7.106808 9.641906 9.785806 5.757279 7.679473 40 H 4.915325 7.282722 7.965516 3.580358 5.776090 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888824 43 H 7.270606 2.557632 4.499343 5.745425 5.019600 44 H 3.696752 2.323966 6.411783 3.345492 2.051406 45 H 3.625292 3.890269 6.706597 2.568937 2.057890 46 H 4.223615 4.805385 5.409381 2.567834 5.214088 47 H 3.538180 4.576884 6.401152 3.903554 5.931368 48 H 4.648467 3.724712 4.678647 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688509 0.000000 9 N 9.807968 12.012799 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864182 0.000000 11 C 2.201330 1.318749 5.760657 11.720415 2.083028 12 C 2.440485 3.587388 3.289172 9.909694 3.468227 13 C 3.197765 4.419904 2.953630 9.960093 4.223814 14 C 4.643358 5.818186 2.463186 10.008023 5.714941 15 C 5.690634 6.889102 3.133011 10.287462 6.726470 16 C 4.972330 6.463629 1.301575 8.865604 6.189587 17 C 6.464714 8.097748 2.300820 7.744352 7.717026 18 C 5.742069 7.617909 1.376355 6.843681 7.046249 19 C 8.883554 11.096305 6.464995 1.159436 9.994141 20 C 6.221869 8.289711 2.455755 5.377742 7.517185 21 C 7.231136 9.255807 3.729671 4.819526 8.484319 22 C 7.973838 10.081028 4.867852 3.501387 9.183038 23 C 7.832042 10.037431 5.070809 2.586412 9.013123 24 C 6.911516 9.155944 4.228662 3.501482 8.109326 25 C 6.047867 8.245602 2.849227 4.820530 7.316941 26 C 3.619719 4.165592 4.409663 11.309558 4.257388 27 C 3.999042 4.543957 5.166956 11.523268 4.468953 28 C 4.960935 4.962655 6.509669 12.847506 5.122916 29 C 5.548093 5.067738 7.178359 13.907606 5.570611 30 C 5.277856 4.721642 6.658255 13.739231 5.396387 31 C 4.364522 4.257594 5.336225 12.502406 4.760024 32 H 2.094568 2.144718 6.883990 10.893655 1.077452 33 H 3.224338 2.147066 6.088768 12.467174 3.140598 34 H 3.498949 5.419222 1.960035 8.142844 4.746545 35 H 5.062975 5.866220 3.314876 10.914293 6.005418 36 H 7.352396 8.954746 3.340584 7.705765 8.583086 37 H 7.627538 9.513531 4.076028 5.620161 8.860631 38 H 8.843807 10.900992 5.825754 3.483337 10.020869 39 H 7.088603 9.347252 4.861747 3.484027 8.221154 40 H 5.504777 7.690498 2.492038 5.631846 6.768274 41 H 3.953463 4.920322 4.918827 10.748129 4.542337 42 H 6.459392 5.753509 8.246826 14.915406 6.336263 43 H 6.033135 5.189935 7.413491 14.629176 6.054667 44 H 3.283956 3.899513 3.763503 10.633268 4.107162 45 H 2.619192 4.195461 2.695975 8.930529 3.815040 46 H 5.622615 7.075334 2.924498 9.531900 6.711381 47 H 6.651651 7.841266 3.442859 10.486668 7.717979 48 H 5.879075 6.795460 4.132716 11.228082 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053998 4.644573 4.772096 3.903873 4.682841 18 C 6.703059 4.263562 4.238171 3.656465 4.325927 19 C 10.730315 8.835636 8.880663 8.881279 9.192121 20 C 7.544533 5.242680 5.249535 4.912654 5.438133 21 C 8.531850 6.310360 6.508818 6.131027 6.724969 22 C 9.485889 7.381371 7.567702 7.321289 7.829315 23 C 9.564041 7.548431 7.584620 7.508222 7.869329 24 C 8.698097 6.686285 6.540806 6.558144 6.809212 25 C 7.652290 5.486136 5.286629 5.199986 5.509014 26 C 3.290233 2.527701 1.516850 2.516212 3.004204 27 C 4.024053 3.636015 2.525889 3.554997 3.567799 28 C 4.604450 4.771118 3.793533 4.696151 4.571908 29 C 4.615527 5.106206 4.334308 5.072641 5.081043 30 C 3.981936 4.383946 3.832051 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703228 4.709221 5.898728 34 H 4.706201 2.637007 1.919494 2.478743 3.008487 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918473 5.584721 5.821823 4.936868 5.688529 37 H 8.708477 6.490292 6.815694 6.306892 7.008870 38 H 10.312398 8.254311 8.534751 8.253612 8.805089 39 H 9.001210 7.130229 6.869228 7.025203 7.145081 40 H 7.109503 4.979101 4.551638 4.566329 4.737932 41 H 4.533136 3.895092 2.722534 3.780233 3.653968 42 H 5.438913 6.153210 5.413662 6.115910 6.037268 43 H 4.436850 5.042089 4.676264 5.095519 5.453605 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846670 4.213365 46 H 6.184335 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722553 10.257516 6.734457 27 C 4.827998 7.187677 6.529844 10.533349 7.362479 28 C 6.071487 8.466739 7.874488 11.876153 8.738687 29 C 6.522989 8.911739 8.507678 12.897964 9.517528 30 C 5.829317 8.135358 7.910535 12.681641 9.046931 31 C 4.500261 6.782290 6.560241 11.425890 7.714578 32 H 7.059794 8.502710 7.734115 10.106509 8.040410 33 H 5.473843 7.181839 7.017167 11.439847 8.010376 34 H 2.469333 4.213055 3.202402 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721995 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580162 2.144446 41 H 4.847724 7.102205 6.268089 9.800306 6.919756 42 H 7.580172 9.971501 9.579680 13.920242 10.585970 43 H 6.474828 8.685093 8.601757 13.554555 9.808967 44 H 3.044475 4.662463 4.599496 9.534986 5.743875 45 H 2.632092 3.930149 3.455482 7.854062 4.314696 46 H 2.745149 4.782147 4.140266 8.473067 5.014233 47 H 2.699053 4.526412 4.395799 9.382499 5.560958 48 H 3.427902 5.713559 5.374889 10.150481 6.474973 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.998999 7.884253 6.673723 27 C 8.706279 9.618476 9.368541 8.137977 7.045786 28 C 10.083275 10.999947 10.732043 9.483129 8.411862 29 C 10.820288 11.833700 11.693543 10.504169 9.355616 30 C 10.279735 11.387011 11.407197 10.315787 9.085071 31 C 8.923793 10.050473 10.126109 9.084356 7.825468 32 H 8.968599 9.532328 9.245837 8.346890 7.705925 33 H 8.977998 10.028287 10.214273 9.379836 8.252097 34 H 5.148616 6.027085 5.843525 4.702641 3.516909 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285874 9.086427 8.704387 7.417406 6.422624 42 H 11.894834 12.899579 12.733648 11.524864 10.396040 43 H 10.990776 12.148258 12.253185 11.211721 9.951172 44 H 6.708166 7.877775 8.206336 7.444963 6.197153 45 H 5.311051 6.356365 6.568009 5.796240 4.630514 46 H 6.362424 7.338239 7.212570 6.061868 4.842152 47 H 6.749068 7.894654 8.044988 7.085653 5.785052 48 H 7.780550 8.868218 8.852704 7.736792 6.467251 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137115 5.136023 5.710455 6.256643 6.252326 33 H 3.395663 4.310105 4.740006 4.451038 3.559717 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256365 9.528702 9.938639 9.113832 37 H 8.326457 9.154179 10.513567 11.136004 10.473270 38 H 10.034369 10.646040 12.028426 12.830131 12.335308 39 H 8.099987 8.171435 9.468237 10.583391 10.535062 40 H 5.844677 6.096448 7.444649 8.443677 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443717 4.433326 5.668798 6.124721 5.451710 46 H 3.360039 3.611564 4.716424 5.485154 5.324311 47 H 3.995879 4.610890 5.522437 5.912921 5.448103 48 H 2.664136 3.038786 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715408 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390221 5.247604 0.000000 35 H 2.804533 7.004063 4.398963 3.488094 0.000000 36 H 7.763942 9.350279 8.015644 5.249467 5.199871 37 H 9.099221 9.418026 9.050810 5.696299 6.829033 38 H 10.984212 10.354164 10.832741 7.057171 8.936679 39 H 9.376422 8.350468 9.752196 4.963181 8.037913 40 H 7.066496 7.169761 7.724097 2.689782 5.584950 41 H 3.358345 5.063926 5.009572 3.154516 4.414018 42 H 3.376745 6.939976 5.224833 6.904382 5.947382 43 H 2.129402 6.930866 3.786202 6.532395 4.530778 44 H 2.972310 5.153516 2.540639 3.533884 2.451021 45 H 4.130950 4.682948 3.704675 2.395968 3.255692 46 H 4.353308 7.438579 6.392972 2.552154 3.054041 47 H 4.500931 8.579363 6.691774 3.836274 2.508405 48 H 3.199533 7.594385 5.775811 3.651986 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844519 10.137685 7.346908 5.421274 42 H 10.993849 12.213999 13.900787 11.565363 9.465186 43 H 9.610825 11.099774 13.062891 11.484733 9.181675 44 H 5.522412 6.720066 8.685352 7.982318 5.776420 45 H 4.826696 5.504156 7.207118 6.317726 4.271503 46 H 5.799773 6.801715 8.358189 6.287597 3.971246 47 H 5.429599 6.936224 8.818146 7.500449 5.133908 48 H 6.718158 8.072204 9.856830 7.990618 5.625324 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715953 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371168 6.436791 6.187901 4.651743 4.332315 47 H 4.719873 6.816330 6.074716 4.766472 4.906617 48 H 3.315583 5.103891 4.705187 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841222832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442692038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000160 0.000005870 0.000002356 2 9 0.000002949 0.000004406 0.000002078 3 9 -0.000002928 -0.000002563 -0.000001315 4 8 -0.000001090 -0.000001389 -0.000000685 5 7 0.000004883 -0.000001372 0.000000091 6 7 0.000004838 -0.000003865 -0.000000991 7 7 0.000007676 -0.000003310 -0.000000328 8 7 -0.000001404 0.000001308 0.000000328 9 7 -0.000003700 -0.000007606 -0.000003408 10 6 0.000006367 -0.000004788 -0.000001192 11 6 0.000006717 -0.000000820 0.000000345 12 6 0.000003252 0.000000589 0.000000615 13 6 0.000000240 0.000000690 0.000000358 14 6 -0.000001189 0.000003275 0.000001137 15 6 -0.000004211 0.000003500 0.000000889 16 6 -0.000000985 0.000003318 0.000001147 17 6 -0.000000316 0.000004221 0.000001604 18 6 -0.000001147 0.000001811 0.000000599 19 6 -0.000003285 -0.000006012 -0.000002750 20 6 -0.000001634 -0.000000227 -0.000000226 21 6 -0.000000901 0.000000032 -0.000000089 22 6 -0.000001382 -0.000001882 -0.000000901 23 6 -0.000002656 -0.000004088 -0.000001877 24 6 -0.000003504 -0.000004308 -0.000002057 25 6 -0.000002978 -0.000002383 -0.000001312 26 6 0.000000156 0.000000829 0.000000364 27 6 -0.000001301 -0.000000957 -0.000000571 28 6 -0.000001415 -0.000000850 -0.000000504 29 6 -0.000000140 0.000000994 0.000000392 30 6 0.000001377 0.000002781 0.000001209 31 6 0.000001401 0.000002740 0.000001179 32 1 0.000006769 -0.000006949 -0.000001933 33 1 0.000007032 0.000000903 0.000001164 34 1 -0.000001393 -0.000001223 -0.000000631 35 1 -0.000000129 0.000004913 0.000001896 36 1 0.000000183 0.000005055 0.000001974 37 1 0.000000223 0.000001672 0.000000674 38 1 -0.000000764 -0.000001688 -0.000000728 39 1 -0.000004545 -0.000005984 -0.000002872 40 1 -0.000003616 -0.000002573 -0.000001432 41 1 -0.000002411 -0.000002383 -0.000001199 42 1 -0.000000253 0.000001002 0.000000365 43 1 0.000002465 0.000004228 0.000001947 44 1 0.000004166 0.000002448 0.000001428 45 1 0.000003246 0.000000065 0.000000438 46 1 -0.000005228 0.000001792 0.000000106 47 1 -0.000005184 0.000005195 0.000001435 48 1 -0.000004411 0.000003584 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007676 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 4.59D-11 DEPred=-2.69D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00237 0.00316 0.00351 0.00692 Eigenvalues --- 0.00845 0.01138 0.01335 0.01685 0.01780 Eigenvalues --- 0.01834 0.01891 0.01946 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02280 0.02282 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02556 Eigenvalues --- 0.02591 0.02667 0.03363 0.03847 0.04709 Eigenvalues --- 0.04848 0.04974 0.05392 0.05454 0.05608 Eigenvalues --- 0.05697 0.05949 0.05973 0.06581 0.06946 Eigenvalues --- 0.07568 0.08353 0.08462 0.09615 0.12754 Eigenvalues --- 0.15270 0.15572 0.15805 0.15892 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16022 Eigenvalues --- 0.16036 0.16076 0.16163 0.16465 0.17050 Eigenvalues --- 0.19178 0.19480 0.20725 0.22058 0.22235 Eigenvalues --- 0.22838 0.22910 0.23094 0.23619 0.24027 Eigenvalues --- 0.24197 0.24628 0.24968 0.25003 0.25065 Eigenvalues --- 0.25172 0.25731 0.25849 0.26329 0.26474 Eigenvalues --- 0.29570 0.30085 0.30497 0.31425 0.32716 Eigenvalues --- 0.33822 0.34240 0.34818 0.34958 0.35005 Eigenvalues --- 0.35085 0.35186 0.35396 0.35852 0.35950 Eigenvalues --- 0.35987 0.35999 0.36033 0.36107 0.36183 Eigenvalues --- 0.36411 0.36492 0.36631 0.37218 0.38529 Eigenvalues --- 0.39123 0.40181 0.41361 0.42405 0.42917 Eigenvalues --- 0.43270 0.43982 0.46122 0.46371 0.47002 Eigenvalues --- 0.47250 0.47525 0.47652 0.47999 0.48367 Eigenvalues --- 0.48849 0.49482 0.50493 0.52293 0.52845 Eigenvalues --- 0.53533 0.54031 0.54588 0.55817 0.60182 Eigenvalues --- 0.63711 0.67372 1.29024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.64165825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80854032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.059467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103398 6.707353 2 9 0 -1.696994 11.031350 3.033327 3 9 0 2.321670 9.168295 -0.073683 4 8 0 1.177102 8.315072 4.493226 5 7 0 1.079512 11.286942 4.980475 6 7 0 2.365789 11.070331 5.323342 7 7 0 2.157537 13.025845 4.211449 8 7 0 -0.480710 7.326360 6.511800 9 7 0 3.577548 4.015341 12.028175 10 6 0 2.968095 12.140434 4.841964 11 6 0 0.976254 12.449064 4.316297 12 6 0 0.046945 10.313914 5.241101 13 6 0 0.063435 9.133607 4.239869 14 6 0 -1.258356 8.319588 4.396131 15 6 0 -1.263093 7.089972 3.487262 16 6 0 -1.428190 7.895642 5.824562 17 6 0 -2.170592 7.374855 8.072478 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820988 4.525323 11.312755 20 6 0 0.069019 6.385150 8.712404 21 6 0 -0.209795 6.269716 10.078391 22 6 0 0.686037 5.658891 10.933818 23 6 0 1.889907 5.153192 10.432340 24 6 0 2.181802 5.265579 9.070275 25 6 0 1.276024 5.876150 8.223192 26 6 0 0.193141 9.629452 2.812232 27 6 0 1.221566 9.170867 1.995441 28 6 0 1.318245 9.627101 0.694054 29 6 0 0.425103 10.532922 0.153631 30 6 0 -0.603144 11.000373 0.960316 31 6 0 -0.697118 10.542557 2.259211 32 1 0 4.028956 12.289671 4.956873 33 1 0 0.036016 12.825314 3.949097 34 1 0 0.990441 7.853030 5.328553 35 1 0 -2.085187 8.975610 4.125584 36 1 0 -2.727390 7.232308 8.982242 37 1 0 -1.128357 6.670685 10.482276 38 1 0 0.463835 5.576361 11.987636 39 1 0 3.111388 4.873707 8.683873 40 1 0 1.495482 5.957907 7.169252 41 1 0 1.937455 8.463520 2.382123 42 1 0 0.535743 10.864248 -0.867924 43 1 0 -1.327366 11.713828 0.596303 44 1 0 -0.907518 10.831617 5.209943 45 1 0 0.199427 9.921292 6.243553 46 1 0 -0.412952 6.452165 3.721822 47 1 0 -2.178849 6.518885 3.627761 48 1 0 -1.198196 7.387812 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382848 3.400838 5.619265 3.013129 0.000000 6 N 6.202832 4.663893 5.722549 3.113442 1.348698 7 N 7.487722 4.497043 5.768014 4.819961 2.185708 8 N 2.551088 5.225521 7.390172 2.792944 4.523877 9 N 9.328286 12.567914 13.213067 9.001405 10.430074 10 C 7.365021 5.124870 5.780576 4.238238 2.077108 11 C 6.296683 3.286667 5.643183 4.142647 1.342506 12 C 3.966946 2.903499 5.893535 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752909 3.991088 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243980 9.474006 4.990201 5.952150 18 C 2.538354 6.275260 8.760108 4.096684 5.467550 19 C 8.171469 11.458162 12.306806 7.973113 9.426027 20 C 3.975386 7.547045 9.487658 4.770106 6.243072 21 C 4.688070 8.632372 10.857011 6.107457 7.267986 22 C 6.059508 9.846823 11.668603 6.984102 8.201956 23 C 6.748948 10.107621 11.255399 6.765993 8.246361 24 C 6.284007 9.205102 9.942974 5.590904 7.361950 25 C 4.971932 7.896178 8.987199 4.457665 6.311142 26 C 5.204327 2.363643 3.615496 2.349790 2.869531 27 C 6.352256 3.613391 2.343398 2.640698 3.661746 28 C 7.503185 4.066421 1.344167 4.021821 4.602769 29 C 7.741325 3.611699 2.347519 4.931170 4.929019 30 C 6.834387 2.344108 3.602805 4.781377 4.367509 31 C 5.531730 1.355701 4.055130 3.669497 3.334037 32 H 8.284737 6.170081 6.161518 4.913805 3.115323 33 H 6.208100 2.657117 5.897522 4.684062 2.125844 34 H 4.137668 4.753113 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133304 10.547551 6.047206 6.851766 37 H 4.410328 8.650179 11.382839 6.624793 7.513610 38 H 6.752839 10.705407 12.721201 8.010959 9.060358 39 H 7.106810 9.641876 9.785803 5.757255 7.679405 40 H 4.915329 7.282692 7.965506 3.580323 5.776019 41 H 6.501106 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970893 5.888814 43 H 7.270612 2.557633 4.499343 5.745425 5.019588 44 H 3.696777 2.323967 6.411786 3.345492 2.051405 45 H 3.625330 3.890269 6.706594 2.568937 2.057892 46 H 4.223600 4.805385 5.409380 2.567832 5.214090 47 H 3.538153 4.576884 6.401151 3.903553 5.931368 48 H 4.648451 3.724713 4.678647 3.272333 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688504 0.000000 9 N 9.807957 12.012777 7.606754 0.000000 10 C 1.318946 1.355915 6.152879 10.864170 0.000000 11 C 2.201330 1.318749 5.760649 11.720387 2.083028 12 C 2.440485 3.587388 3.289160 9.909669 3.468228 13 C 3.197757 4.419908 2.953626 9.960088 4.223810 14 C 4.643354 5.818185 2.463187 10.008027 5.714938 15 C 5.690626 6.889103 3.133023 10.287485 6.726465 16 C 4.972339 6.463633 1.301575 8.865606 6.189595 17 C 6.464754 8.097773 2.300819 7.744352 7.717063 18 C 5.742089 7.617917 1.376355 6.843682 7.046268 19 C 8.883546 11.096286 6.464997 1.159436 9.994133 20 C 6.221881 8.289712 2.455756 5.377742 7.517196 21 C 7.231184 9.255838 3.729674 4.819526 8.484367 22 C 7.973875 10.081050 4.867854 3.501386 9.183076 23 C 7.832040 10.037419 5.070811 2.586412 9.013121 24 C 6.911475 9.155899 4.228662 3.501482 8.109285 25 C 6.047829 8.245562 2.849226 4.820530 7.316903 26 C 3.619697 4.165591 4.409661 11.309556 4.257372 27 C 3.999017 4.543961 5.166957 11.523274 4.468935 28 C 4.960905 4.962655 6.509671 12.847513 5.122890 29 C 5.548061 5.067729 7.178360 13.907608 5.570580 30 C 5.277827 4.721627 6.658253 13.739227 5.396357 31 C 4.364498 4.257582 5.336222 12.502399 4.760001 32 H 2.094568 2.144718 6.883992 10.893651 1.077452 33 H 3.224338 2.147066 6.088756 12.467140 3.140598 34 H 3.498948 5.419229 1.960035 8.142844 4.746548 35 H 5.062970 5.866215 3.314875 10.914292 6.005411 36 H 7.352445 8.954778 3.340584 7.705766 8.583132 37 H 7.627617 9.513592 4.076032 5.620160 8.860711 38 H 8.843865 10.901033 5.825757 3.483337 10.020928 39 H 7.088528 9.347179 4.861746 3.484028 8.221078 40 H 5.504698 7.690426 2.492036 5.631846 6.768198 41 H 3.953442 4.920333 4.918830 10.748140 4.542327 42 H 6.459359 5.753498 8.246826 14.915410 6.336229 43 H 6.033107 5.189915 7.413488 14.629169 6.054636 44 H 3.283958 3.899511 3.763486 10.633237 4.107162 45 H 2.619199 4.195461 2.695963 8.930498 3.815045 46 H 5.622608 7.075338 2.924513 9.531930 6.711378 47 H 6.651645 7.841266 3.442872 10.486696 7.717974 48 H 5.879062 6.795459 4.132726 11.228106 6.760459 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867012 3.896916 2.550007 1.529059 0.000000 16 C 5.365619 2.892143 2.503748 1.499663 2.477767 17 C 7.054015 4.644591 4.772104 3.903873 4.682833 18 C 6.703061 4.263564 4.238173 3.656467 4.325931 19 C 10.730290 8.835614 8.880658 8.881283 9.192142 20 C 7.544526 5.242672 5.249534 4.912656 5.438143 21 C 8.531868 6.310374 6.508830 6.131031 6.724971 22 C 9.485898 7.381375 7.567710 7.321293 7.829323 23 C 9.564021 7.548412 7.584616 7.508226 7.869348 24 C 8.698052 6.686244 6.540790 6.558146 6.809239 25 C 7.652248 5.486096 5.286612 5.199988 5.509040 26 C 3.290242 2.527700 1.516850 2.516212 3.004203 27 C 4.024068 3.636015 2.525889 3.554996 3.567798 28 C 4.604463 4.771117 3.793533 4.696151 4.571907 29 C 4.615534 5.106204 4.334308 5.072641 5.081043 30 C 3.981935 4.383944 3.832050 4.406896 4.702364 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118612 6.635636 7.563227 33 H 1.077241 2.824275 3.703242 4.709226 5.898739 34 H 4.706208 2.637003 1.919493 2.478745 3.008492 35 H 4.633969 2.753438 2.157452 1.089591 2.153816 36 H 7.918495 5.584744 5.821833 4.936867 5.688518 37 H 8.708522 6.490328 6.815717 6.306897 7.008865 38 H 10.312423 8.254328 8.534765 8.253617 8.805093 39 H 9.001142 7.130171 6.869202 7.025204 7.145116 40 H 7.109435 4.979038 4.551606 4.566330 4.737970 41 H 4.533155 3.895093 2.722534 3.780232 3.653966 42 H 5.438918 6.153209 5.413662 6.115910 6.037268 43 H 4.436844 5.042087 4.676264 5.095519 5.453606 44 H 2.638813 1.086272 2.183353 2.663769 4.134486 45 H 3.272218 1.087342 2.157242 2.846675 4.213369 46 H 6.184342 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818624 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827999 7.187682 6.529848 10.533354 7.362484 28 C 6.071488 8.466743 7.874492 11.876160 8.738692 29 C 6.522990 8.911743 8.507681 12.897967 9.517531 30 C 5.829318 8.135362 7.910536 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425884 7.714577 32 H 7.059804 8.502753 7.734139 10.106509 8.040428 33 H 5.473842 7.181845 7.017161 11.439815 8.010361 34 H 2.469335 4.213064 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800316 6.919763 42 H 7.580173 9.971504 9.579682 13.920246 10.585973 43 H 6.474828 8.685097 8.601757 13.554548 9.808965 44 H 3.044472 4.662475 4.599489 9.534957 5.743860 45 H 2.632100 3.930177 3.455487 7.854035 4.314687 46 H 2.745149 4.782140 4.140273 8.473095 5.014248 47 H 2.699051 4.526396 4.395802 9.382525 5.560970 48 H 3.427902 5.713552 5.374892 10.150503 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053644 8.998998 7.884241 6.673710 27 C 8.706294 9.618490 9.368546 8.137972 7.045780 28 C 10.083289 10.999961 10.732049 9.483126 8.411857 29 C 10.820299 11.833710 11.693546 10.504162 9.355609 30 C 10.279744 11.387017 11.407194 10.315775 9.085060 31 C 8.923801 10.050479 10.126105 9.084342 7.825453 32 H 8.968658 9.532378 9.245843 8.346851 7.705890 33 H 8.978003 10.028284 10.214246 9.379789 8.252054 34 H 5.148632 6.027097 5.843527 4.702629 3.516895 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285891 9.086445 8.704397 7.417405 6.422621 42 H 11.894846 12.899591 12.733652 11.524860 10.396034 43 H 10.990783 12.148262 12.253180 11.211707 9.951159 44 H 6.708170 7.877770 8.206310 7.444920 6.197111 45 H 5.311068 6.356370 6.567985 5.796190 4.630465 46 H 6.362431 7.338252 7.212596 6.061904 4.842186 47 H 6.749065 7.894658 8.045010 7.085690 5.785088 48 H 7.780554 8.868227 8.852724 7.736819 6.467275 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137093 5.135996 5.710417 6.256601 6.252288 33 H 3.395687 4.310138 4.740041 4.451069 3.559740 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234972 8.256370 9.528707 9.938643 9.113837 37 H 8.326478 9.154202 10.513589 11.136024 10.473288 38 H 10.034384 10.646059 12.028446 12.830147 12.335320 39 H 8.099966 8.171422 9.468227 10.583377 10.535042 40 H 5.844652 6.096430 7.444635 8.443661 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433324 5.668796 6.124718 5.451709 46 H 3.360038 3.611562 4.716423 5.485153 5.324311 47 H 3.995879 4.610889 5.522437 5.912921 5.448105 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715379 0.000000 33 H 2.933289 4.152841 0.000000 34 H 4.416138 5.390223 5.247613 0.000000 35 H 2.804533 7.004055 4.398963 3.488095 0.000000 36 H 7.763948 9.350333 8.015652 5.249477 5.199870 37 H 9.099239 9.418119 9.050837 5.696324 6.829036 38 H 10.984223 10.354238 10.832749 7.057189 8.936681 39 H 9.376399 8.350389 9.752132 4.963159 8.037910 40 H 7.066471 7.169683 7.724035 2.689745 5.584947 41 H 3.358345 5.063906 5.009604 3.154518 4.414017 42 H 3.376745 6.939930 5.224864 6.904383 5.947381 43 H 2.129402 6.930826 3.786217 6.532395 4.530778 44 H 2.972312 5.153517 2.540633 3.533878 2.451021 45 H 4.130950 4.682954 3.704670 2.395962 3.255698 46 H 4.353308 7.438574 6.392985 2.552160 3.054041 47 H 4.500932 8.579356 6.691781 3.836279 2.508405 48 H 3.199534 7.594369 5.775826 3.651991 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844543 10.137707 7.346899 5.421258 42 H 10.993852 12.214018 13.900803 11.565351 9.465172 43 H 9.610830 11.099791 13.062900 11.484711 9.181653 44 H 5.522427 6.720091 8.685358 7.982261 5.776362 45 H 4.826728 5.504201 7.207136 6.317657 4.271428 46 H 5.799764 6.801712 8.358197 6.287642 3.971295 47 H 5.429579 6.936206 8.818142 7.500499 5.133962 48 H 6.718147 8.072201 9.856836 7.990652 5.625357 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246961 4.715956 0.000000 45 H 4.478447 7.181600 6.118474 1.767023 0.000000 46 H 3.371166 6.436790 6.187902 4.651741 4.332318 47 H 4.719871 6.816331 6.074718 4.766470 4.906621 48 H 3.315581 5.103891 4.705188 4.427658 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841328404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442797595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 -0.000013 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3430. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3430. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000127 0.000005926 0.000002292 2 9 0.000002937 0.000004431 0.000002085 3 9 -0.000002924 -0.000002557 -0.000001328 4 8 -0.000001163 -0.000001418 -0.000000587 5 7 0.000004735 -0.000001322 0.000000070 6 7 0.000004823 -0.000003832 -0.000000884 7 7 0.000007524 -0.000003218 -0.000000341 8 7 -0.000001527 0.000001314 0.000000418 9 7 -0.000003671 -0.000007648 -0.000003400 10 6 0.000006496 -0.000004923 -0.000001195 11 6 0.000006689 -0.000000917 0.000000248 12 6 0.000003206 0.000000561 0.000000602 13 6 0.000000344 0.000000926 0.000000347 14 6 -0.000001153 0.000003265 0.000001165 15 6 -0.000004216 0.000003445 0.000000873 16 6 -0.000000998 0.000003236 0.000001153 17 6 -0.000000129 0.000004217 0.000001635 18 6 -0.000001118 0.000001732 0.000000558 19 6 -0.000003271 -0.000006017 -0.000002699 20 6 -0.000001685 -0.000000156 -0.000000310 21 6 -0.000000800 -0.000000008 -0.000000090 22 6 -0.000001394 -0.000001826 -0.000000895 23 6 -0.000002767 -0.000004024 -0.000001901 24 6 -0.000003587 -0.000004300 -0.000002175 25 6 -0.000002954 -0.000002427 -0.000001240 26 6 0.000000109 0.000000856 0.000000313 27 6 -0.000001380 -0.000000923 -0.000000489 28 6 -0.000001453 -0.000000814 -0.000000560 29 6 -0.000000118 0.000000984 0.000000391 30 6 0.000001373 0.000002753 0.000001261 31 6 0.000001567 0.000002578 0.000001164 32 1 0.000006822 -0.000006917 -0.000001908 33 1 0.000007115 0.000000868 0.000001186 34 1 -0.000001356 -0.000001166 -0.000000713 35 1 -0.000000134 0.000004905 0.000001912 36 1 0.000000166 0.000005050 0.000002022 37 1 0.000000205 0.000001724 0.000000696 38 1 -0.000000738 -0.000001668 -0.000000758 39 1 -0.000004551 -0.000006016 -0.000002868 40 1 -0.000003624 -0.000002608 -0.000001418 41 1 -0.000002406 -0.000002368 -0.000001188 42 1 -0.000000248 0.000000997 0.000000374 43 1 0.000002437 0.000004245 0.000001934 44 1 0.000004261 0.000002409 0.000001452 45 1 0.000003272 0.000000072 0.000000368 46 1 -0.000005258 0.000001817 0.000000098 47 1 -0.000005184 0.000005193 0.000001434 48 1 -0.000004402 0.000003568 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007648 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= -9.09D-13 DEPred=-1.06D-11 R= 8.58D-02 Trust test= 8.58D-02 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00237 0.00291 0.00349 0.00695 Eigenvalues --- 0.00844 0.01134 0.01335 0.01684 0.01777 Eigenvalues --- 0.01833 0.01888 0.01945 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02236 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02280 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02548 Eigenvalues --- 0.02588 0.02662 0.03362 0.03826 0.04709 Eigenvalues --- 0.04844 0.04978 0.05394 0.05451 0.05606 Eigenvalues --- 0.05696 0.05936 0.05974 0.06569 0.06914 Eigenvalues --- 0.07558 0.08324 0.08456 0.09611 0.12737 Eigenvalues --- 0.15200 0.15549 0.15778 0.15895 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16036 0.16074 0.16164 0.16436 0.17054 Eigenvalues --- 0.19177 0.19477 0.20784 0.22059 0.22253 Eigenvalues --- 0.22807 0.22916 0.23093 0.23620 0.24034 Eigenvalues --- 0.24216 0.24638 0.24968 0.25002 0.25073 Eigenvalues --- 0.25177 0.25743 0.25835 0.26327 0.26438 Eigenvalues --- 0.29527 0.30083 0.30484 0.31398 0.32705 Eigenvalues --- 0.33808 0.34253 0.34811 0.34956 0.35004 Eigenvalues --- 0.35083 0.35168 0.35395 0.35851 0.35950 Eigenvalues --- 0.35988 0.35999 0.36034 0.36101 0.36176 Eigenvalues --- 0.36413 0.36493 0.36628 0.37225 0.38545 Eigenvalues --- 0.39135 0.40160 0.41358 0.42412 0.42913 Eigenvalues --- 0.43252 0.43948 0.46118 0.46371 0.46993 Eigenvalues --- 0.47235 0.47485 0.47647 0.47993 0.48349 Eigenvalues --- 0.48849 0.49450 0.50499 0.52272 0.52841 Eigenvalues --- 0.53502 0.54036 0.54585 0.55843 0.60191 Eigenvalues --- 0.63714 0.67451 1.29004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.40486154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15158602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000042 0.000004 NO Predicted change in Energy=-2.067222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103433 6.707364 2 9 0 -1.697011 11.031331 3.033307 3 9 0 2.321695 9.168308 -0.073669 4 8 0 1.177107 8.315094 4.493238 5 7 0 1.079488 11.286958 4.980482 6 7 0 2.365758 11.070364 5.323388 7 7 0 2.157519 13.025856 4.211455 8 7 0 -0.480709 7.326351 6.511795 9 7 0 3.577537 4.015290 12.028150 10 6 0 2.968067 12.140464 4.842007 11 6 0 0.976238 12.449067 4.316280 12 6 0 0.046923 10.313925 5.241097 13 6 0 0.063433 9.133615 4.239870 14 6 0 -1.258351 8.319582 4.396128 15 6 0 -1.263069 7.089961 3.487266 16 6 0 -1.428186 7.895642 5.824561 17 6 0 -2.170575 7.374891 8.072489 18 6 0 -0.877303 7.027782 7.795509 19 6 0 2.820981 4.525284 11.312735 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209759 6.269771 10.078399 22 6 0 0.686070 5.658933 10.933821 23 6 0 1.889904 5.153167 10.432327 24 6 0 2.181769 5.265501 9.070250 25 6 0 1.275995 5.876085 8.223173 26 6 0 0.193142 9.629454 2.812231 27 6 0 1.221578 9.170877 1.995449 28 6 0 1.318259 9.627105 0.694060 29 6 0 0.425109 10.532912 0.153627 30 6 0 -0.603148 11.000355 0.960303 31 6 0 -0.697125 10.542545 2.259200 32 1 0 4.028924 12.289713 4.956943 33 1 0 0.036007 12.825302 3.949049 34 1 0 0.990445 7.853047 5.328562 35 1 0 -2.085187 8.975594 4.125573 36 1 0 -2.727367 7.232358 8.982259 37 1 0 -1.128293 6.670794 10.482295 38 1 0 0.463892 5.576445 11.987647 39 1 0 3.111327 4.873577 8.683837 40 1 0 1.495428 5.957802 7.169224 41 1 0 1.937473 8.463541 2.382140 42 1 0 0.535751 10.864234 -0.867929 43 1 0 -1.327377 11.713800 0.596282 44 1 0 -0.907542 10.831622 5.209926 45 1 0 0.199396 9.921307 6.243553 46 1 0 -0.412924 6.452163 3.721837 47 1 0 -2.178821 6.518866 3.627761 48 1 0 -1.198166 7.387795 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850250 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215435 4.784839 0.000000 5 N 5.382808 3.400851 5.619270 3.013123 0.000000 6 N 6.202783 4.663913 5.722585 3.113446 1.348698 7 N 7.487686 4.497062 5.768008 4.819947 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523885 9 N 9.328285 12.567932 13.213052 9.001405 10.430102 10 C 7.364975 5.124893 5.780603 4.238234 2.077108 11 C 6.296652 3.286679 5.643163 4.142631 1.342506 12 C 3.966910 2.903501 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822602 15 C 3.752931 3.991088 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243971 9.474002 4.990191 5.952117 18 C 2.538353 6.275261 8.760102 4.096678 5.467540 19 C 8.171468 11.458177 12.306793 7.973113 9.426052 20 C 3.975386 7.547051 9.487650 4.770101 6.243073 21 C 4.688072 8.632363 10.856991 6.107436 7.267949 22 C 6.059508 9.846820 11.668582 6.984084 8.201932 23 C 6.748946 10.107634 11.255387 6.765991 8.246379 24 C 6.284004 9.205129 9.942974 5.590921 7.362008 25 C 4.971929 7.896204 8.987202 4.457686 6.311196 26 C 5.204318 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602775 29 C 7.741320 3.611699 2.347519 4.931170 4.929029 30 C 6.834378 2.344107 3.602805 4.781377 4.367522 31 C 5.531719 1.355701 4.055129 3.669497 3.334049 32 H 8.284688 6.170108 6.161563 4.913804 3.115324 33 H 6.208078 2.657116 5.897477 4.684039 2.125843 34 H 4.137658 4.753115 5.717188 0.972676 3.452656 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133293 10.547547 6.047194 6.851726 37 H 4.410330 8.650153 11.382810 6.624757 7.513535 38 H 6.752841 10.705395 12.721173 8.010933 9.060313 39 H 7.106807 9.641916 9.785813 5.757288 7.679496 40 H 4.915324 7.282731 7.965523 3.580371 5.776115 41 H 6.501103 4.497448 2.583663 2.248762 3.931819 42 H 8.765267 4.498087 2.587781 5.970893 5.888825 43 H 7.270602 2.557632 4.499343 5.745425 5.019602 44 H 3.696744 2.323965 6.411782 3.345492 2.051406 45 H 3.625282 3.890269 6.706597 2.568938 2.057890 46 H 4.223618 4.805386 5.409385 2.567835 5.214089 47 H 3.538189 4.576882 6.401153 3.903555 5.931368 48 H 4.648472 3.724713 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688510 0.000000 9 N 9.807972 12.012805 7.606751 0.000000 10 C 1.318946 1.355915 6.152879 10.864187 0.000000 11 C 2.201330 1.318749 5.760659 11.720422 2.083029 12 C 2.440485 3.587388 3.289173 9.909699 3.468228 13 C 3.197766 4.419904 2.953631 9.960095 4.223815 14 C 4.643358 5.818186 2.463185 10.008023 5.714942 15 C 5.690635 6.889102 3.133009 10.287457 6.726471 16 C 4.972328 6.463628 1.301575 8.865604 6.189585 17 C 6.464704 8.097740 2.300820 7.744351 7.717017 18 C 5.742064 7.617906 1.376355 6.843681 7.046245 19 C 8.883557 11.096310 6.464995 1.159436 9.994144 20 C 6.221866 8.289710 2.455755 5.377741 7.517182 21 C 7.231121 9.255794 3.729670 4.819526 8.484304 22 C 7.973826 10.081018 4.867851 3.501386 9.183025 23 C 7.832043 10.037435 5.070809 2.586412 9.013125 24 C 6.911531 9.155959 4.228662 3.501482 8.109341 25 C 6.047881 8.245616 2.849227 4.820530 7.316955 26 C 3.619722 4.165592 4.409663 11.309560 4.257390 27 C 3.999046 4.543955 5.166956 11.523268 4.468955 28 C 4.960940 4.962654 6.509669 12.847506 5.122920 29 C 5.548099 5.067739 7.178359 13.907606 5.570616 30 C 5.277861 4.721644 6.658255 13.739233 5.396393 31 C 4.364526 4.257596 5.336225 12.502407 4.760028 32 H 2.094568 2.144718 6.883989 10.893659 1.077452 33 H 3.224338 2.147066 6.088770 12.467182 3.140598 34 H 3.498949 5.419220 1.960036 8.142844 4.746543 35 H 5.062977 5.866222 3.314876 10.914293 6.005419 36 H 7.352384 8.954737 3.340584 7.705764 8.583074 37 H 7.627511 9.513507 4.076026 5.620161 8.860604 38 H 8.843788 10.900975 5.825753 3.483337 10.020849 39 H 7.088628 9.347278 4.861748 3.484027 8.221181 40 H 5.504805 7.690524 2.492039 5.631847 6.768302 41 H 3.953466 4.920319 4.918827 10.748129 4.542338 42 H 6.459398 5.753511 8.246826 14.915407 6.336268 43 H 6.033140 5.189939 7.413491 14.629178 6.054673 44 H 3.283956 3.899514 3.763505 10.633274 4.107162 45 H 2.619191 4.195461 2.695977 8.930535 3.815040 46 H 5.622617 7.075334 2.924494 9.531893 6.711382 47 H 6.651652 7.841266 3.442858 10.486663 7.717979 48 H 5.879076 6.795459 4.132713 11.228076 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892139 2.503747 1.499663 2.477768 17 C 7.053992 4.644567 4.772093 3.903873 4.682844 18 C 6.703057 4.263560 4.238170 3.656465 4.325927 19 C 10.730321 8.835641 8.880665 8.881278 9.192116 20 C 7.544534 5.242681 5.249535 4.912653 5.438131 21 C 8.531840 6.310353 6.508813 6.131025 6.724969 22 C 9.485882 7.381366 7.567699 7.321288 7.829315 23 C 9.564045 7.548434 7.584621 7.508221 7.869325 24 C 8.698112 6.686296 6.540812 6.558144 6.809205 25 C 7.652304 5.486147 5.286635 5.199987 5.509007 26 C 3.290231 2.527701 1.516850 2.516213 3.004205 27 C 4.024050 3.636015 2.525889 3.554998 3.567800 28 C 4.604447 4.771118 3.793533 4.696152 4.571909 29 C 4.615526 5.106206 4.334308 5.072641 5.081044 30 C 3.981936 4.383946 3.832051 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703226 4.709220 5.898727 34 H 4.706200 2.637007 1.919494 2.478744 3.008487 35 H 4.633973 2.753437 2.157453 1.089591 2.153817 36 H 7.918466 5.584714 5.821821 4.936868 5.688532 37 H 8.708457 6.490276 6.815685 6.306889 7.008873 38 H 10.312385 8.254302 8.534745 8.253610 8.805090 39 H 9.001233 7.130246 6.869237 7.025203 7.145071 40 H 7.109526 4.979121 4.551649 4.566330 4.737922 41 H 4.533133 3.895092 2.722534 3.780234 3.653970 42 H 5.438911 6.153210 5.413662 6.115910 6.037269 43 H 4.436851 5.042089 4.676264 5.095518 5.453605 44 H 2.638818 1.086271 2.183352 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846669 4.213364 46 H 6.184335 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071487 8.466738 7.874487 11.876153 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046930 31 C 4.500260 6.782288 6.560240 11.425892 7.714578 32 H 7.059792 8.502699 7.734109 10.106512 8.040406 33 H 5.473842 7.181834 7.017167 11.439854 8.010378 34 H 2.469333 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919755 42 H 7.580172 9.971499 9.579679 13.920242 10.585969 43 H 6.474827 8.685090 8.601756 13.554556 9.808966 44 H 3.044474 4.662458 4.599495 9.534992 5.743877 45 H 2.632089 3.930141 3.455479 7.854068 4.314697 46 H 2.745148 4.782148 4.140264 8.473060 5.014229 47 H 2.699054 4.526418 4.395801 9.382495 5.560958 48 H 3.427902 5.713562 5.374888 10.150475 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999000 7.884258 6.673728 27 C 8.706275 9.618472 9.368541 8.137981 7.045790 28 C 10.083271 10.999944 10.732042 9.483132 8.411865 29 C 10.820283 11.833696 11.693543 10.504173 9.355620 30 C 10.279730 11.387007 11.407197 10.315792 9.085076 31 C 8.923788 10.050470 10.126110 9.084361 7.825473 32 H 8.968581 9.532313 9.245838 8.346905 7.705939 33 H 8.977990 10.028283 10.214278 9.379849 8.252110 34 H 5.148611 6.027081 5.843525 4.702645 3.516915 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704387 7.417409 6.422628 42 H 11.894830 12.899576 12.733648 11.524868 10.396044 43 H 10.990771 12.148255 12.253186 11.211726 9.951177 44 H 6.708160 7.877772 8.206340 7.444974 6.197164 45 H 5.311042 6.356359 6.568013 5.796253 4.630527 46 H 6.362423 7.338237 7.212564 6.061858 4.842142 47 H 6.749073 7.894656 8.044984 7.085644 5.785044 48 H 7.780549 8.868216 8.852699 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137119 5.136027 5.710460 6.256650 6.252333 33 H 3.395658 4.310099 4.739999 4.451031 3.559712 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938638 9.113830 37 H 8.326448 9.154172 10.513560 11.135996 10.473262 38 H 10.034363 10.646034 12.028420 12.830125 12.335303 39 H 8.099995 8.171442 9.468244 10.583398 10.535071 40 H 5.844687 6.096457 7.444658 8.443685 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360041 3.611568 4.716427 5.485157 5.324313 47 H 3.995879 4.610891 5.522437 5.912920 5.448103 48 H 2.664136 3.038786 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715413 0.000000 33 H 2.933266 4.152841 0.000000 34 H 4.416138 5.390219 5.247602 0.000000 35 H 2.804533 7.004064 4.398963 3.488095 0.000000 36 H 7.763939 9.350266 8.015639 5.249465 5.199872 37 H 9.099212 9.417996 9.050793 5.696291 6.829031 38 H 10.984206 10.354140 10.832731 7.057165 8.936678 39 H 9.376431 8.350497 9.752217 4.963189 8.037914 40 H 7.066505 7.169790 7.724118 2.689795 5.584951 41 H 3.358345 5.063928 5.009565 3.154516 4.414018 42 H 3.376745 6.939984 5.224826 6.904383 5.947382 43 H 2.129402 6.930873 3.786198 6.532395 4.530778 44 H 2.972309 5.153516 2.540640 3.533884 2.451022 45 H 4.130950 4.682947 3.704677 2.395969 3.255692 46 H 4.353310 7.438582 6.392970 2.552153 3.054041 47 H 4.500930 8.579364 6.691772 3.836275 2.508405 48 H 3.199533 7.594386 5.775808 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449232 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465913 0.000000 41 H 8.175459 8.844511 10.137679 7.346915 5.421283 42 H 10.993847 12.213991 13.900781 11.565370 9.465193 43 H 9.610822 11.099766 13.062885 11.484741 9.181683 44 H 5.522406 6.720052 8.685345 7.982335 5.776438 45 H 4.826687 5.504137 7.207108 6.317745 4.271527 46 H 5.799775 6.801717 8.358188 6.287585 3.971231 47 H 5.429606 6.936233 8.818151 7.500436 5.133893 48 H 6.718162 8.072206 9.856830 7.990608 5.625314 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371172 6.436794 6.187903 4.651743 4.332314 47 H 4.719874 6.816330 6.074714 4.766472 4.906616 48 H 3.315582 5.103891 4.705187 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841694664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443163859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3433. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000141 0.000005841 0.000002341 2 9 0.000003001 0.000004389 0.000002045 3 9 -0.000002860 -0.000002596 -0.000001361 4 8 -0.000000972 -0.000001347 -0.000000761 5 7 0.000005059 -0.000001244 0.000000076 6 7 0.000004739 -0.000003903 -0.000001039 7 7 0.000007700 -0.000003173 -0.000000411 8 7 -0.000001486 0.000001315 0.000000278 9 7 -0.000003715 -0.000007607 -0.000003416 10 6 0.000006330 -0.000004841 -0.000001101 11 6 0.000006579 -0.000001095 0.000000425 12 6 0.000003276 0.000000635 0.000000628 13 6 0.000000057 0.000000658 0.000000311 14 6 -0.000001109 0.000003356 0.000001124 15 6 -0.000004240 0.000003493 0.000000872 16 6 -0.000000924 0.000003316 0.000001247 17 6 -0.000000342 0.000004204 0.000001604 18 6 -0.000001073 0.000001848 0.000000581 19 6 -0.000003235 -0.000006013 -0.000002722 20 6 -0.000001638 -0.000000245 -0.000000261 21 6 -0.000000907 0.000000049 -0.000000078 22 6 -0.000001426 -0.000001886 -0.000000871 23 6 -0.000002657 -0.000004096 -0.000001903 24 6 -0.000003463 -0.000004308 -0.000002071 25 6 -0.000003005 -0.000002370 -0.000001319 26 6 0.000000189 0.000000808 0.000000374 27 6 -0.000001319 -0.000000962 -0.000000517 28 6 -0.000001473 -0.000000820 -0.000000450 29 6 -0.000000092 0.000000976 0.000000352 30 6 0.000001328 0.000002806 0.000001259 31 6 0.000001351 0.000002758 0.000001204 32 1 0.000006803 -0.000006946 -0.000001943 33 1 0.000007057 0.000000960 0.000001172 34 1 -0.000001432 -0.000001296 -0.000000557 35 1 -0.000000119 0.000004899 0.000001891 36 1 0.000000154 0.000005086 0.000001988 37 1 0.000000227 0.000001639 0.000000678 38 1 -0.000000767 -0.000001686 -0.000000720 39 1 -0.000004548 -0.000005983 -0.000002872 40 1 -0.000003598 -0.000002576 -0.000001427 41 1 -0.000002424 -0.000002381 -0.000001217 42 1 -0.000000259 0.000001011 0.000000349 43 1 0.000002471 0.000004224 0.000001940 44 1 0.000004185 0.000002440 0.000001425 45 1 0.000003240 0.000000091 0.000000419 46 1 -0.000005212 0.000001795 0.000000114 47 1 -0.000005174 0.000005197 0.000001437 48 1 -0.000004418 0.000003581 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007700 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= 8.64D-12 DEPred=-2.07D-11 R=-4.18D-01 Trust test=-4.18D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00175 0.00238 0.00319 0.00355 0.00692 Eigenvalues --- 0.00848 0.01139 0.01341 0.01685 0.01780 Eigenvalues --- 0.01834 0.01892 0.01946 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02281 0.02283 Eigenvalues --- 0.02298 0.02313 0.02316 0.02324 0.02556 Eigenvalues --- 0.02591 0.02668 0.03364 0.03844 0.04710 Eigenvalues --- 0.04847 0.04976 0.05393 0.05454 0.05606 Eigenvalues --- 0.05697 0.05949 0.05973 0.06580 0.06956 Eigenvalues --- 0.07567 0.08346 0.08464 0.09612 0.12753 Eigenvalues --- 0.15227 0.15577 0.15805 0.15894 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16036 0.16076 0.16165 0.16459 0.17051 Eigenvalues --- 0.19183 0.19490 0.20790 0.22058 0.22246 Eigenvalues --- 0.22835 0.22914 0.23097 0.23621 0.24030 Eigenvalues --- 0.24207 0.24637 0.24968 0.25004 0.25065 Eigenvalues --- 0.25177 0.25737 0.25846 0.26338 0.26456 Eigenvalues --- 0.29564 0.30086 0.30499 0.31422 0.32705 Eigenvalues --- 0.33824 0.34235 0.34822 0.34959 0.35004 Eigenvalues --- 0.35085 0.35179 0.35398 0.35853 0.35950 Eigenvalues --- 0.35987 0.36000 0.36034 0.36105 0.36181 Eigenvalues --- 0.36412 0.36493 0.36630 0.37229 0.38539 Eigenvalues --- 0.39150 0.40169 0.41366 0.42411 0.42915 Eigenvalues --- 0.43278 0.43965 0.46121 0.46369 0.46996 Eigenvalues --- 0.47245 0.47500 0.47650 0.47993 0.48362 Eigenvalues --- 0.48847 0.49479 0.50518 0.52275 0.52840 Eigenvalues --- 0.53537 0.54036 0.54599 0.55827 0.60190 Eigenvalues --- 0.63711 0.67406 1.29049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.53025753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75444556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13285 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24524 D6 -0.84945 -0.00000 0.00000 -0.00001 -0.00001 -0.84946 D7 -2.93283 0.00000 0.00000 -0.00001 -0.00001 -2.93284 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.333505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902699 8.103394 6.707351 2 9 0 -1.696991 11.031352 3.033330 3 9 0 2.321668 9.168294 -0.073685 4 8 0 1.177101 8.315068 4.493224 5 7 0 1.079515 11.286941 4.980474 6 7 0 2.365794 11.070326 5.323330 7 7 0 2.157535 13.025846 4.211448 8 7 0 -0.480710 7.326360 6.511800 9 7 0 3.577548 4.015347 12.028179 10 6 0 2.968097 12.140432 4.841953 11 6 0 0.976253 12.449065 4.316302 12 6 0 0.046949 10.313911 5.241102 13 6 0 0.063436 9.133605 4.239869 14 6 0 -1.258356 8.319589 4.396131 15 6 0 -1.263095 7.089973 3.487261 16 6 0 -1.428191 7.895641 5.824561 17 6 0 -2.170595 7.374851 8.072476 18 6 0 -0.877312 7.027769 7.795507 19 6 0 2.820988 4.525328 11.312758 20 6 0 0.069018 6.385150 8.712404 21 6 0 -0.209799 6.269711 10.078390 22 6 0 0.686034 5.658888 10.933818 23 6 0 1.889907 5.153195 10.432343 24 6 0 2.181804 5.265587 9.070278 25 6 0 1.276026 5.876155 8.223195 26 6 0 0.193142 9.629451 2.812232 27 6 0 1.221566 9.170865 1.995440 28 6 0 1.318244 9.627101 0.694053 29 6 0 0.425103 10.532924 0.153632 30 6 0 -0.603142 11.000376 0.960319 31 6 0 -0.697116 10.542559 2.259213 32 1 0 4.028959 12.289668 4.956855 33 1 0 0.036013 12.825318 3.949111 34 1 0 0.990441 7.853027 5.328552 35 1 0 -2.085186 8.975612 4.125585 36 1 0 -2.727394 7.232301 8.982239 37 1 0 -1.128364 6.670676 10.482274 38 1 0 0.463829 5.576354 11.987635 39 1 0 3.111393 4.873719 8.683878 40 1 0 1.495487 5.957916 7.169255 41 1 0 1.937454 8.463516 2.382121 42 1 0 0.535743 10.864251 -0.867922 43 1 0 -1.327363 11.713833 0.596307 44 1 0 -0.907514 10.831615 5.209946 45 1 0 0.199433 9.921289 6.243554 46 1 0 -0.412956 6.452164 3.721821 47 1 0 -2.178853 6.518888 3.627760 48 1 0 -1.198199 7.387814 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850268 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646712 4.215435 4.784839 0.000000 5 N 5.382853 3.400835 5.619264 3.013131 0.000000 6 N 6.202840 4.663887 5.722539 3.113441 1.348698 7 N 7.487726 4.497037 5.768016 4.819966 2.185708 8 N 2.551088 5.225519 7.390173 2.792943 4.523877 9 N 9.328286 12.567911 13.213069 9.001405 10.430071 10 C 7.365027 5.124863 5.780568 4.238240 2.077108 11 C 6.296685 3.286664 5.643189 4.142653 1.342506 12 C 3.966950 2.903498 5.893535 2.414941 1.442534 13 C 3.993465 2.855920 4.869042 1.405149 2.493545 14 C 2.844704 3.066478 5.789312 2.437397 3.822601 15 C 3.752906 3.991088 5.463541 2.909876 5.033095 16 C 1.731084 4.206650 7.104252 2.955660 4.301393 17 C 1.711817 6.243981 9.474007 4.990203 5.952154 18 C 2.538354 6.275259 8.760109 4.096685 5.467552 19 C 8.171469 11.458159 12.306808 7.973113 9.426025 20 C 3.975386 7.547043 9.487660 4.770106 6.243073 21 C 4.688070 8.632371 10.857014 6.107460 7.267990 22 C 6.059508 9.846821 11.668606 6.984104 8.201958 23 C 6.748948 10.107618 11.255401 6.765993 8.246359 24 C 6.284007 9.205099 9.942975 5.590903 7.361946 25 C 4.971933 7.896175 8.987200 4.457664 6.311137 26 C 5.204328 2.363643 3.615496 2.349790 2.869530 27 C 6.352256 3.613391 2.343398 2.640698 3.661745 28 C 7.503186 4.066421 1.344167 4.021821 4.602767 29 C 7.741325 3.611699 2.347519 4.931170 4.929015 30 C 6.834388 2.344108 3.602805 4.781377 4.367505 31 C 5.531731 1.355701 4.055130 3.669497 3.334034 32 H 8.284745 6.170073 6.161505 4.913806 3.115323 33 H 6.208099 2.657117 5.897536 4.684069 2.125844 34 H 4.137669 4.753113 5.717190 0.972676 3.452660 35 H 2.845103 2.360039 6.090268 3.348731 4.011036 36 H 2.442263 7.133304 10.547552 6.047208 6.851772 37 H 4.410327 8.650179 11.382842 6.624796 7.513617 38 H 6.752839 10.705406 12.721205 8.010962 9.060363 39 H 7.106810 9.641871 9.785803 5.757252 7.679397 40 H 4.915330 7.282688 7.965506 3.580319 5.776011 41 H 6.501106 4.497448 2.583663 2.248761 3.931822 42 H 8.765271 4.498088 2.587781 5.970893 5.888810 43 H 7.270613 2.557633 4.499343 5.745425 5.019583 44 H 3.696779 2.323968 6.411787 3.345492 2.051405 45 H 3.625337 3.890270 6.706593 2.568937 2.057892 46 H 4.223597 4.805385 5.409380 2.567831 5.214090 47 H 3.538148 4.576884 6.401152 3.903552 5.931368 48 H 4.648449 3.724713 4.678647 3.272333 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688505 0.000000 9 N 9.807960 12.012777 7.606754 0.000000 10 C 1.318946 1.355915 6.152881 10.864174 0.000000 11 C 2.201330 1.318749 5.760648 11.720384 2.083028 12 C 2.440485 3.587388 3.289158 9.909665 3.468228 13 C 3.197754 4.419909 2.953625 9.960086 4.223809 14 C 4.643353 5.818185 2.463187 10.008028 5.714937 15 C 5.690624 6.889103 3.133025 10.287489 6.726463 16 C 4.972342 6.463634 1.301575 8.865606 6.189597 17 C 6.464763 8.097777 2.300819 7.744352 7.717071 18 C 5.742096 7.617920 1.376355 6.843682 7.046273 19 C 8.883549 11.096286 6.464997 1.159436 9.994136 20 C 6.221887 8.289714 2.455756 5.377742 7.517201 21 C 7.231195 9.255843 3.729674 4.819526 8.484377 22 C 7.973885 10.081054 4.867854 3.501386 9.183085 23 C 7.832044 10.037419 5.070811 2.586412 9.013125 24 C 6.911474 9.155896 4.228662 3.501482 8.109284 25 C 6.047828 8.245559 2.849226 4.820530 7.316902 26 C 3.619690 4.165591 4.409661 11.309556 4.257366 27 C 3.999008 4.543963 5.166957 11.523275 4.468929 28 C 4.960894 4.962655 6.509671 12.847515 5.122882 29 C 5.548050 5.067726 7.178360 13.907608 5.570570 30 C 5.277816 4.721621 6.658253 13.739226 5.396347 31 C 4.364490 4.257578 5.336221 12.502397 4.759993 32 H 2.094568 2.144718 6.883995 10.893658 1.077452 33 H 3.224338 2.147066 6.088754 12.467133 3.140598 34 H 3.498949 5.419233 1.960036 8.142844 4.746551 35 H 5.062968 5.866213 3.314875 10.914292 6.005409 36 H 7.352456 8.954783 3.340584 7.705766 8.583142 37 H 7.627632 9.513600 4.076033 5.620160 8.860725 38 H 8.843877 10.901039 5.825757 3.483337 10.020940 39 H 7.088522 9.347173 4.861746 3.484028 8.221073 40 H 5.504690 7.690420 2.492036 5.631846 6.768192 41 H 3.953435 4.920338 4.918830 10.748142 4.542324 42 H 6.459347 5.753495 8.246826 14.915411 6.336218 43 H 6.033097 5.189907 7.413487 14.629167 6.054624 44 H 3.283959 3.899509 3.763482 10.633230 4.107162 45 H 2.619202 4.195461 2.695961 8.930493 3.815046 46 H 5.622607 7.075341 2.924516 9.531935 6.711379 47 H 6.651644 7.841266 3.442874 10.486701 7.717973 48 H 5.879057 6.795459 4.132727 11.228110 6.760455 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439673 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867014 3.896916 2.550007 1.529059 0.000000 16 C 5.365619 2.892143 2.503748 1.499663 2.477768 17 C 7.054017 4.644594 4.772105 3.903873 4.682831 18 C 6.703061 4.263563 4.238173 3.656467 4.325931 19 C 10.730287 8.835610 8.880657 8.881283 9.192146 20 C 7.544525 5.242670 5.249534 4.912656 5.438145 21 C 8.531870 6.310375 6.508831 6.131031 6.724972 22 C 9.485898 7.381375 7.567711 7.321294 7.829325 23 C 9.564018 7.548408 7.584615 7.508226 7.869351 24 C 8.698046 6.686238 6.540788 6.558147 6.809244 25 C 7.652243 5.486090 5.286610 5.199989 5.509044 26 C 3.290245 2.527700 1.516850 2.516212 3.004203 27 C 4.024074 3.636014 2.525889 3.554996 3.567798 28 C 4.604468 4.771117 3.793533 4.696151 4.571907 29 C 4.615536 5.106204 4.334308 5.072641 5.081044 30 C 3.981935 4.383943 3.832050 4.406896 4.702364 31 C 3.265968 3.081813 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118610 6.635634 7.563225 33 H 1.077241 2.824274 3.703247 4.709227 5.898743 34 H 4.706211 2.637002 1.919492 2.478745 3.008493 35 H 4.633968 2.753438 2.157452 1.089591 2.153816 36 H 7.918497 5.584747 5.821835 4.936867 5.688516 37 H 8.708525 6.490332 6.815719 6.306897 7.008864 38 H 10.312424 8.254329 8.534766 8.253617 8.805094 39 H 9.001134 7.130163 6.869199 7.025205 7.145121 40 H 7.109428 4.979030 4.551602 4.566330 4.737975 41 H 4.533163 3.895093 2.722534 3.780232 3.653966 42 H 5.438921 6.153208 5.413662 6.115910 6.037268 43 H 4.436842 5.042086 4.676263 5.095519 5.453606 44 H 2.638811 1.086272 2.183353 2.663768 4.134485 45 H 3.272217 1.087342 2.157242 2.846676 4.213370 46 H 6.184346 4.175263 2.772264 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818626 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684250 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753469 2.446478 2.417718 25 C 4.140598 3.761383 2.479113 3.709049 1.398310 26 C 3.835224 6.191982 5.722556 10.257514 6.734458 27 C 4.827999 7.187683 6.529848 10.533355 7.362485 28 C 6.071488 8.466744 7.874493 11.876161 8.738693 29 C 6.522990 8.911743 8.507681 12.897967 9.517531 30 C 5.829318 8.135363 7.910535 12.681637 9.046930 31 C 4.500261 6.782296 6.560241 11.425882 7.714576 32 H 7.059806 8.502763 7.734146 10.106516 8.040436 33 H 5.473840 7.181842 7.017157 11.439809 8.010357 34 H 2.469336 4.213065 3.202408 7.087679 3.801860 35 H 2.117664 4.260010 4.326820 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851446 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032824 2.677117 4.580161 2.144447 41 H 4.847725 7.102211 6.268096 9.800318 6.919765 42 H 7.580173 9.971504 9.579683 13.920246 10.585973 43 H 6.474828 8.685097 8.601756 13.554547 9.808964 44 H 3.044470 4.662475 4.599486 9.534951 5.743856 45 H 2.632102 3.930183 3.455487 7.854029 4.314685 46 H 2.745150 4.782138 4.140274 8.473100 5.014251 47 H 2.699051 4.526394 4.395802 9.382530 5.560972 48 H 3.427902 5.713550 5.374893 10.150507 6.474986 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053645 8.998998 7.884240 6.673709 27 C 8.706295 9.618492 9.368547 8.137972 7.045779 28 C 10.083291 10.999963 10.732050 9.483126 8.411857 29 C 10.820301 11.833711 11.693546 10.504162 9.355608 30 C 10.279744 11.387018 11.407193 10.315773 9.085058 31 C 8.923801 10.050479 10.126103 9.084339 7.825451 32 H 8.968671 9.532391 9.245851 8.346852 7.705891 33 H 8.977999 10.028280 10.214240 9.379783 8.252048 34 H 5.148634 6.027099 5.843527 4.702628 3.516893 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909709 4.235065 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285894 9.086447 8.704399 7.417406 6.422621 42 H 11.894847 12.899592 12.733652 11.524859 10.396034 43 H 10.990783 12.148262 12.253179 11.211705 9.951157 44 H 6.708168 7.877767 8.206305 7.444912 6.197104 45 H 5.311070 6.356369 6.567981 5.796182 4.630458 46 H 6.362432 7.338255 7.212600 6.061909 4.842191 47 H 6.749066 7.894660 8.045015 7.085697 5.785094 48 H 7.780555 8.868229 8.852727 7.736823 6.467279 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137086 5.135987 5.710404 6.256586 6.252274 33 H 3.395696 4.310149 4.740054 4.451080 3.559748 34 H 3.181703 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234973 8.256371 9.528708 9.938644 9.113838 37 H 8.326480 9.154205 10.513591 11.136026 10.473290 38 H 10.034385 10.646062 12.028448 12.830148 12.335321 39 H 8.099963 8.171420 9.468227 10.583376 10.535040 40 H 5.844649 6.096428 7.444634 8.443659 8.269313 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198108 5.176692 5.237499 4.263854 45 H 3.443716 4.433323 5.668795 6.124718 5.451709 46 H 3.360038 3.611563 4.716423 5.485154 5.324312 47 H 3.995879 4.610889 5.522437 5.912922 5.448105 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715369 0.000000 33 H 2.933295 4.152841 0.000000 34 H 4.416138 5.390226 5.247616 0.000000 35 H 2.804533 7.004052 4.398962 3.488095 0.000000 36 H 7.763949 9.350346 8.015649 5.249478 5.199870 37 H 9.099241 9.418137 9.050836 5.696327 6.829036 38 H 10.984224 10.354255 10.832746 7.057191 8.936681 39 H 9.376396 8.350385 9.752124 4.963157 8.037910 40 H 7.066468 7.169678 7.724028 2.689741 5.584947 41 H 3.358345 5.063900 5.009616 3.154518 4.414016 42 H 3.376745 6.939913 5.224875 6.904384 5.947381 43 H 2.129402 6.930812 3.786223 6.532395 4.530778 44 H 2.972313 5.153517 2.540630 3.533877 2.451020 45 H 4.130950 4.682957 3.704668 2.395961 3.255700 46 H 4.353308 7.438573 6.392990 2.552161 3.054041 47 H 4.500932 8.579354 6.691783 3.836280 2.508405 48 H 3.199534 7.594364 5.775831 3.651992 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175466 8.844546 10.137711 7.346899 5.421256 42 H 10.993852 12.214020 13.900805 11.565350 9.465170 43 H 9.610830 11.099792 13.062900 11.484708 9.181651 44 H 5.522428 6.720092 8.685356 7.982251 5.776352 45 H 4.826734 5.504206 7.207138 6.317646 4.271417 46 H 5.799762 6.801712 8.358199 6.287650 3.971302 47 H 5.429576 6.936204 8.818143 7.500507 5.133970 48 H 6.718146 8.072201 9.856837 7.990658 5.625362 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246962 4.715956 0.000000 45 H 4.478446 7.181599 6.118473 1.767023 0.000000 46 H 3.371166 6.436791 6.187902 4.651741 4.332318 47 H 4.719871 6.816331 6.074718 4.766469 4.906623 48 H 3.315581 5.103892 4.705189 4.427658 4.777179 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841813589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443282764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000123 0.000005932 0.000002307 2 9 0.000002938 0.000004441 0.000002075 3 9 -0.000002911 -0.000002562 -0.000001341 4 8 -0.000001137 -0.000001448 -0.000000538 5 7 0.000004648 -0.000001394 0.000000116 6 7 0.000004810 -0.000003821 -0.000000857 7 7 0.000007606 -0.000003223 -0.000000291 8 7 -0.000001524 0.000001340 0.000000409 9 7 -0.000003680 -0.000007648 -0.000003418 10 6 0.000006483 -0.000004846 -0.000001272 11 6 0.000006729 -0.000000976 0.000000193 12 6 0.000003212 0.000000561 0.000000596 13 6 0.000000305 0.000001007 0.000000343 14 6 -0.000001118 0.000003285 0.000001169 15 6 -0.000004228 0.000003440 0.000000880 16 6 -0.000001015 0.000003192 0.000001141 17 6 -0.000000107 0.000004225 0.000001643 18 6 -0.000001161 0.000001697 0.000000587 19 6 -0.000003272 -0.000006013 -0.000002687 20 6 -0.000001692 -0.000000144 -0.000000310 21 6 -0.000000779 -0.000000019 -0.000000085 22 6 -0.000001391 -0.000001812 -0.000000915 23 6 -0.000002776 -0.000004021 -0.000001895 24 6 -0.000003611 -0.000004300 -0.000002175 25 6 -0.000002937 -0.000002434 -0.000001237 26 6 0.000000105 0.000000870 0.000000289 27 6 -0.000001376 -0.000000931 -0.000000473 28 6 -0.000001496 -0.000000785 -0.000000576 29 6 -0.000000104 0.000000980 0.000000389 30 6 0.000001374 0.000002737 0.000001297 31 6 0.000001577 0.000002565 0.000001126 32 1 0.000006796 -0.000006919 -0.000001901 33 1 0.000007112 0.000000891 0.000001184 34 1 -0.000001356 -0.000001152 -0.000000738 35 1 -0.000000135 0.000004898 0.000001920 36 1 0.000000177 0.000005054 0.000002020 37 1 0.000000202 0.000001732 0.000000702 38 1 -0.000000736 -0.000001664 -0.000000760 39 1 -0.000004545 -0.000006025 -0.000002874 40 1 -0.000003621 -0.000002616 -0.000001420 41 1 -0.000002401 -0.000002364 -0.000001186 42 1 -0.000000247 0.000000994 0.000000381 43 1 0.000002433 0.000004247 0.000001931 44 1 0.000004273 0.000002398 0.000001463 45 1 0.000003285 0.000000052 0.000000362 46 1 -0.000005257 0.000001819 0.000000097 47 1 -0.000005180 0.000005196 0.000001436 48 1 -0.000004398 0.000003561 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007648 RMS 0.000002883 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 0.000000047 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= 9.37D-11 DEPred=-2.33D-11 R=-4.01D+00 Trust test=-4.01D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00222 0.00237 0.00288 0.00349 0.00695 Eigenvalues --- 0.00843 0.01134 0.01335 0.01685 0.01777 Eigenvalues --- 0.01832 0.01888 0.01945 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02236 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02281 0.02283 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02545 Eigenvalues --- 0.02590 0.02662 0.03363 0.03825 0.04710 Eigenvalues --- 0.04845 0.04981 0.05391 0.05450 0.05605 Eigenvalues --- 0.05696 0.05930 0.05973 0.06569 0.06915 Eigenvalues --- 0.07554 0.08321 0.08455 0.09609 0.12737 Eigenvalues --- 0.15171 0.15543 0.15784 0.15895 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16035 0.16075 0.16165 0.16442 0.17063 Eigenvalues --- 0.19183 0.19484 0.20786 0.22058 0.22254 Eigenvalues --- 0.22807 0.22912 0.23092 0.23620 0.24034 Eigenvalues --- 0.24214 0.24638 0.24968 0.25003 0.25071 Eigenvalues --- 0.25180 0.25743 0.25834 0.26331 0.26424 Eigenvalues --- 0.29523 0.30079 0.30485 0.31397 0.32698 Eigenvalues --- 0.33809 0.34239 0.34814 0.34956 0.35002 Eigenvalues --- 0.35082 0.35163 0.35394 0.35851 0.35950 Eigenvalues --- 0.35988 0.36001 0.36035 0.36099 0.36175 Eigenvalues --- 0.36412 0.36494 0.36632 0.37235 0.38538 Eigenvalues --- 0.39147 0.40168 0.41352 0.42418 0.42914 Eigenvalues --- 0.43244 0.43942 0.46118 0.46371 0.46987 Eigenvalues --- 0.47225 0.47459 0.47642 0.47990 0.48344 Eigenvalues --- 0.48849 0.49460 0.50521 0.52254 0.52823 Eigenvalues --- 0.53499 0.54021 0.54592 0.55840 0.60186 Eigenvalues --- 0.63699 0.67459 1.29026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.83991354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21855574D-03 Quartic linear search produced a step of -0.91934. Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.090244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103432 6.707365 2 9 0 -1.697012 11.031336 3.033306 3 9 0 2.321685 9.168300 -0.073672 4 8 0 1.177106 8.315098 4.493238 5 7 0 1.079493 11.286957 4.980484 6 7 0 2.365759 11.070361 5.323402 7 7 0 2.157535 13.025846 4.211454 8 7 0 -0.480710 7.326354 6.511796 9 7 0 3.577543 4.015298 12.028150 10 6 0 2.968076 12.140456 4.842020 11 6 0 0.976252 12.449061 4.316273 12 6 0 0.046922 10.313929 5.241097 13 6 0 0.063430 9.133618 4.239870 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263069 7.089963 3.487268 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170578 7.374888 8.072489 18 6 0 -0.877305 7.027781 7.795509 19 6 0 2.820984 4.525290 11.312735 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209767 6.269756 10.078396 22 6 0 0.686063 5.658919 10.933818 23 6 0 1.889906 5.153171 10.432326 24 6 0 2.181778 5.265520 9.070253 25 6 0 1.276002 5.876102 8.223176 26 6 0 0.193138 9.629455 2.812230 27 6 0 1.221572 9.170875 1.995447 28 6 0 1.318251 9.627100 0.694057 29 6 0 0.425103 10.532909 0.153624 30 6 0 -0.603153 11.000355 0.960301 31 6 0 -0.697128 10.542547 2.259199 32 1 0 4.028932 12.289702 4.956963 33 1 0 0.036025 12.825297 3.949032 34 1 0 0.990442 7.853048 5.328561 35 1 0 -2.085189 8.975595 4.125574 36 1 0 -2.727370 7.232353 8.982258 37 1 0 -1.128307 6.670765 10.482291 38 1 0 0.463879 5.576419 11.987642 39 1 0 3.111343 4.873610 8.683841 40 1 0 1.495441 5.957830 7.169229 41 1 0 1.937467 8.463538 2.382138 42 1 0 0.535744 10.864228 -0.867933 43 1 0 -1.327381 11.713800 0.596280 44 1 0 -0.907541 10.831630 5.209923 45 1 0 0.199391 9.921310 6.243552 46 1 0 -0.412924 6.452166 3.721840 47 1 0 -2.178821 6.518868 3.627764 48 1 0 -1.198167 7.387797 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626148 5.410559 0.000000 4 O 4.646702 4.215436 4.784839 0.000000 5 N 5.382812 3.400856 5.619275 3.013118 0.000000 6 N 6.202781 4.663922 5.722604 3.113445 1.348698 7 N 7.487693 4.497070 5.768008 4.819937 2.185708 8 N 2.551088 5.225531 7.390167 2.792946 4.523884 9 N 9.328286 12.567933 13.213051 9.001405 10.430095 10 C 7.364976 5.124903 5.780619 4.238228 2.077108 11 C 6.296662 3.286684 5.643156 4.142621 1.342506 12 C 3.966914 2.903501 5.893538 2.414939 1.442534 13 C 3.993450 2.855921 4.869042 1.405149 2.493543 14 C 2.844706 3.066480 5.789310 2.437398 3.822602 15 C 3.752929 3.991091 5.463537 2.909877 5.033095 16 C 1.731084 4.206653 7.104249 2.955659 4.301386 17 C 1.711817 6.243976 9.474001 4.990192 5.952120 18 C 2.538353 6.275264 8.760101 4.096679 5.467540 19 C 8.171469 11.458179 12.306791 7.973113 9.426045 20 C 3.975386 7.547054 9.487649 4.770103 6.243072 21 C 4.688072 8.632371 10.856993 6.107441 7.267957 22 C 6.059509 9.846826 11.668584 6.984088 8.201938 23 C 6.748947 10.107636 11.255386 6.765992 8.246374 24 C 6.284005 9.205127 9.942969 5.590918 7.361993 25 C 4.971930 7.896201 8.987197 4.457681 6.311182 26 C 5.204318 2.363644 3.615496 2.349790 2.869540 27 C 6.352250 3.613391 2.343398 2.640698 3.661753 28 C 7.503181 4.066421 1.344167 4.021821 4.602780 29 C 7.741320 3.611699 2.347519 4.931170 4.929036 30 C 6.834380 2.344107 3.602805 4.781377 4.367529 31 C 5.531721 1.355701 4.055130 3.669497 3.334055 32 H 8.284687 6.170119 6.161586 4.913800 3.115324 33 H 6.208093 2.657117 5.897459 4.684028 2.125843 34 H 4.137658 4.753116 5.717186 0.972676 3.452653 35 H 2.845103 2.360042 6.090267 3.348731 4.011044 36 H 2.442264 7.133297 10.547546 6.047195 6.851730 37 H 4.410330 8.650166 11.382815 6.624766 7.513554 38 H 6.752841 10.705405 12.721177 8.010939 9.060324 39 H 7.106808 9.641909 9.785804 5.757280 7.679472 40 H 4.915325 7.282724 7.965514 3.580360 5.776089 41 H 6.501101 4.497448 2.583663 2.248761 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888832 43 H 7.270605 2.557632 4.499343 5.745425 5.019610 44 H 3.696754 2.323963 6.411782 3.345492 2.051406 45 H 3.625281 3.890267 6.706600 2.568938 2.057890 46 H 4.223617 4.805388 5.409379 2.567833 5.214086 47 H 3.538186 4.576886 6.401146 3.903554 5.931368 48 H 4.648471 3.724716 4.678640 3.272331 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688507 0.000000 9 N 9.807955 12.012791 7.606752 0.000000 10 C 1.318946 1.355915 6.152873 10.864166 0.000000 11 C 2.201330 1.318749 5.760659 11.720415 2.083028 12 C 2.440485 3.587388 3.289175 9.909699 3.468227 13 C 3.197770 4.419901 2.953631 9.960095 4.223816 14 C 4.643359 5.818186 2.463185 10.008023 5.714942 15 C 5.690637 6.889099 3.133007 10.287456 6.726471 16 C 4.972324 6.463628 1.301575 8.865604 6.189583 17 C 6.464700 8.097746 2.300820 7.744352 7.717015 18 C 5.742057 7.617906 1.376355 6.843681 7.046239 19 C 8.883540 11.096297 6.464995 1.159436 9.994125 20 C 6.221856 8.289707 2.455755 5.377742 7.517173 21 C 7.231121 9.255803 3.729671 4.819526 8.484305 22 C 7.973822 10.081023 4.867852 3.501387 9.183023 23 C 7.832029 10.037425 5.070809 2.586412 9.013109 24 C 6.911506 9.155937 4.228661 3.501482 8.109313 25 C 6.047858 8.245596 2.849226 4.820530 7.316930 26 C 3.619734 4.165592 4.409664 11.309560 4.257399 27 C 3.999061 4.543954 5.166955 11.523268 4.468966 28 C 4.960959 4.962656 6.509668 12.847505 5.122935 29 C 5.548118 5.067746 7.178359 13.907606 5.570635 30 C 5.277877 4.721653 6.658256 13.739233 5.396410 31 C 4.364540 4.257602 5.336227 12.502408 4.760041 32 H 2.094568 2.144718 6.883981 10.893631 1.077452 33 H 3.224338 2.147066 6.088773 12.467181 3.140598 34 H 3.498946 5.419213 1.960036 8.142845 4.746537 35 H 5.062981 5.866227 3.314877 10.914293 6.005424 36 H 7.352380 8.954744 3.340584 7.705766 8.583073 37 H 7.627521 9.513528 4.076029 5.620161 8.860617 38 H 8.843790 10.900988 5.825754 3.483337 10.020853 39 H 7.088594 9.347243 4.861747 3.484027 8.221142 40 H 5.504770 7.690491 2.492037 5.631846 6.768265 41 H 3.953479 4.920314 4.918825 10.748128 4.542345 42 H 6.459418 5.753518 8.246825 14.915406 6.336289 43 H 6.033157 5.189951 7.413492 14.629179 6.054691 44 H 3.283955 3.899515 3.763511 10.633277 4.107162 45 H 2.619187 4.195461 2.695977 8.930535 3.815038 46 H 5.622616 7.075327 2.924492 9.531891 6.711379 47 H 6.651652 7.841266 3.442856 10.486662 7.717980 48 H 5.879081 6.795458 4.132712 11.228075 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867004 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477767 17 C 7.054001 4.644572 4.772095 3.903873 4.682841 18 C 6.703061 4.263564 4.238172 3.656465 4.325924 19 C 10.730315 8.835641 8.880665 8.881278 9.192115 20 C 7.544535 5.242684 5.249537 4.912653 5.438129 21 C 8.531853 6.310364 6.508819 6.131027 6.724965 22 C 9.485892 7.381375 7.567704 7.321289 7.829311 23 C 9.564041 7.548435 7.584622 7.508222 7.869324 24 C 8.698096 6.686290 6.540808 6.558143 6.809206 25 C 7.652289 5.486141 5.286631 5.199986 5.509008 26 C 3.290226 2.527702 1.516850 2.516212 3.004203 27 C 4.024043 3.636016 2.525889 3.554995 3.567795 28 C 4.604441 4.771120 3.793533 4.696150 4.571904 29 C 4.615523 5.106207 4.334308 5.072640 5.081041 30 C 3.981937 4.383947 3.832051 4.406896 4.702363 31 C 3.265969 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118622 6.635642 7.563237 33 H 1.077241 2.824274 3.703219 4.709220 5.898723 34 H 4.706194 2.637008 1.919494 2.478742 3.008483 35 H 4.633978 2.753439 2.157452 1.089591 2.153817 36 H 7.918477 5.584720 5.821823 4.936868 5.688529 37 H 8.708482 6.490294 6.815695 6.306892 7.008868 38 H 10.312402 8.254315 8.534752 8.253612 8.805085 39 H 9.001207 7.130234 6.869230 7.025202 7.145074 40 H 7.109500 4.979106 4.551640 4.566328 4.737926 41 H 4.533124 3.895093 2.722534 3.780231 3.653963 42 H 5.438910 6.153212 5.413663 6.115909 6.037266 43 H 4.436855 5.042090 4.676264 5.095519 5.453606 44 H 2.638820 1.086271 2.183353 2.663775 4.134490 45 H 3.272223 1.087342 2.157240 2.846667 4.213362 46 H 6.184328 4.175262 2.772265 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818614 4.236243 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827997 7.187676 6.529843 10.533349 7.362478 28 C 6.071486 8.466738 7.874487 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517528 30 C 5.829317 8.135358 7.910535 12.681643 9.046932 31 C 4.500261 6.782290 6.560242 11.425892 7.714580 32 H 7.059788 8.502695 7.734100 10.106487 8.040392 33 H 5.473847 7.181849 7.017175 11.439853 8.010384 34 H 2.469332 4.213054 3.202402 7.087680 3.801856 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825422 2.718320 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580162 2.144446 41 H 4.847722 7.102203 6.268088 9.800305 6.919754 42 H 7.580171 9.971500 9.579679 13.920242 10.585970 43 H 6.474828 8.685093 8.601758 13.554557 9.808969 44 H 3.044480 4.662469 4.599504 9.534996 5.743884 45 H 2.632087 3.930144 3.455482 7.854069 4.314699 46 H 2.745147 4.782145 4.140261 8.473058 5.014226 47 H 2.699053 4.526413 4.395798 9.382494 5.560955 48 H 3.427902 5.713560 5.374886 10.150474 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.999001 7.884254 6.673724 27 C 8.706278 9.618476 9.368540 8.137977 7.045786 28 C 10.083274 10.999947 10.732042 9.483128 8.411861 29 C 10.820288 11.833700 11.693543 10.504169 9.355616 30 C 10.279736 11.387013 11.407198 10.315788 9.085073 31 C 8.923795 10.050475 10.126112 9.084358 7.825470 32 H 8.968578 9.532306 9.245816 8.346871 7.705909 33 H 8.978009 10.028298 10.214280 9.379839 8.252101 34 H 5.148617 6.027086 5.843526 4.702642 3.516910 35 H 6.802563 8.064265 8.377795 7.511425 6.139610 36 H 2.909715 4.235069 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704386 7.417404 6.422623 42 H 11.894834 12.899580 12.733648 11.524864 10.396040 43 H 10.990778 12.148261 12.253187 11.211722 9.951174 44 H 6.708175 7.877784 8.206346 7.444972 6.197162 45 H 5.311053 6.356369 6.568015 5.796246 4.630520 46 H 6.362417 7.338232 7.212562 6.061858 4.842143 47 H 6.749066 7.894650 8.044982 7.085646 5.785046 48 H 7.780546 8.868213 8.852698 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137130 5.136042 5.710482 6.256674 6.252354 33 H 3.395646 4.310083 4.739982 4.451017 3.559702 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039188 36 H 7.234965 8.256363 9.528701 9.938638 9.113832 37 H 8.326458 9.154179 10.513567 11.136005 10.473272 38 H 10.034370 10.646040 12.028426 12.830132 12.335311 39 H 8.099988 8.171434 9.468236 10.583391 10.535063 40 H 5.844678 6.096448 7.444648 8.443677 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433328 5.668801 6.124723 5.451711 46 H 3.360040 3.611563 4.716423 5.485154 5.324313 47 H 3.995878 4.610886 5.522432 5.912917 5.448102 48 H 2.664134 3.038780 3.795155 4.214828 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715428 0.000000 33 H 2.933257 4.152841 0.000000 34 H 4.416138 5.390213 5.247597 0.000000 35 H 2.804533 7.004069 4.398968 3.488093 0.000000 36 H 7.763942 9.350262 8.015656 5.249466 5.199872 37 H 9.099223 9.418005 9.050824 5.696299 6.829035 38 H 10.984215 10.354140 10.832753 7.057172 8.936681 39 H 9.376424 8.350450 9.752197 4.963183 8.037912 40 H 7.066497 7.169749 7.724097 2.689784 5.584949 41 H 3.358345 5.063940 5.009549 3.154514 4.414016 42 H 3.376745 6.940011 5.224812 6.904382 5.947380 43 H 2.129402 6.930895 3.786192 6.532395 4.530779 44 H 2.972308 5.153516 2.540644 3.533887 2.451027 45 H 4.130951 4.682945 3.704680 2.395971 3.255690 46 H 4.353310 7.438578 6.392963 2.552148 3.054041 47 H 4.500931 8.579364 6.691772 3.836271 2.508404 48 H 3.199534 7.594390 5.775802 3.651981 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175457 8.844517 10.137683 7.346907 5.421273 42 H 10.993848 12.213999 13.900787 11.565362 9.465185 43 H 9.610825 11.099777 13.062893 11.484734 9.181676 44 H 5.522417 6.720075 8.685362 7.982327 5.776429 45 H 4.826689 5.504156 7.207121 6.317733 4.271510 46 H 5.799772 6.801710 8.358182 6.287588 3.971236 47 H 5.429602 6.936223 8.818142 7.500442 5.133901 48 H 6.718159 8.072203 9.856826 7.990609 5.625316 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246956 4.715950 0.000000 45 H 4.478452 7.181605 6.118475 1.767023 0.000000 46 H 3.371165 6.436791 6.187903 4.651746 4.332312 47 H 4.719867 6.816326 6.074715 4.766476 4.906613 48 H 3.315575 5.103888 4.705188 4.427661 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839749064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441218316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000007 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000016 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2405 1647. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000096 0.000005828 0.000002267 2 9 0.000002970 0.000004403 0.000002058 3 9 -0.000002905 -0.000002565 -0.000001329 4 8 -0.000001168 -0.000001441 -0.000000646 5 7 0.000004930 -0.000001406 0.000000054 6 7 0.000004762 -0.000003845 -0.000001006 7 7 0.000007675 -0.000003158 -0.000000313 8 7 -0.000001508 0.000001366 0.000000412 9 7 -0.000003687 -0.000007633 -0.000003393 10 6 0.000006428 -0.000004913 -0.000001255 11 6 0.000006594 -0.000000889 0.000000432 12 6 0.000003198 0.000000565 0.000000605 13 6 0.000000368 0.000000795 0.000000383 14 6 -0.000001195 0.000003258 0.000001138 15 6 -0.000004232 0.000003426 0.000000857 16 6 -0.000000944 0.000003281 0.000001164 17 6 -0.000000150 0.000004230 0.000001642 18 6 -0.000001130 0.000001742 0.000000551 19 6 -0.000003262 -0.000006011 -0.000002733 20 6 -0.000001652 -0.000000179 -0.000000300 21 6 -0.000000848 -0.000000039 -0.000000101 22 6 -0.000001362 -0.000001854 -0.000000888 23 6 -0.000002758 -0.000004035 -0.000001910 24 6 -0.000003539 -0.000004315 -0.000002100 25 6 -0.000002969 -0.000002344 -0.000001244 26 6 0.000000118 0.000000889 0.000000347 27 6 -0.000001340 -0.000000918 -0.000000545 28 6 -0.000001470 -0.000000809 -0.000000509 29 6 -0.000000123 0.000000979 0.000000391 30 6 0.000001411 0.000002749 0.000001219 31 6 0.000001486 0.000002649 0.000001220 32 1 0.000006787 -0.000006922 -0.000001922 33 1 0.000007067 0.000000894 0.000001172 34 1 -0.000001338 -0.000001181 -0.000000636 35 1 -0.000000117 0.000004957 0.000001921 36 1 0.000000165 0.000005075 0.000002005 37 1 0.000000193 0.000001685 0.000000686 38 1 -0.000000750 -0.000001682 -0.000000760 39 1 -0.000004555 -0.000005999 -0.000002869 40 1 -0.000003617 -0.000002596 -0.000001427 41 1 -0.000002401 -0.000002386 -0.000001201 42 1 -0.000000260 0.000001005 0.000000381 43 1 0.000002448 0.000004242 0.000001936 44 1 0.000004217 0.000002375 0.000001402 45 1 0.000003243 0.000000136 0.000000413 46 1 -0.000005265 0.000001822 0.000000090 47 1 -0.000005190 0.000005183 0.000001436 48 1 -0.000004424 0.000003585 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007675 RMS 0.000002881 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 0.000000024 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= -1.29D-10 DEPred=-3.09D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00174 0.00239 0.00311 0.00348 0.00694 Eigenvalues --- 0.00846 0.01138 0.01335 0.01685 0.01780 Eigenvalues --- 0.01835 0.01892 0.01946 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02281 0.02283 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02556 Eigenvalues --- 0.02597 0.02670 0.03362 0.03851 0.04712 Eigenvalues --- 0.04848 0.04983 0.05393 0.05455 0.05606 Eigenvalues --- 0.05697 0.05965 0.05979 0.06583 0.06974 Eigenvalues --- 0.07565 0.08353 0.08465 0.09615 0.12756 Eigenvalues --- 0.15210 0.15587 0.15812 0.15895 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16022 Eigenvalues --- 0.16035 0.16076 0.16166 0.16463 0.17067 Eigenvalues --- 0.19200 0.19487 0.20796 0.22059 0.22249 Eigenvalues --- 0.22841 0.22916 0.23100 0.23623 0.24032 Eigenvalues --- 0.24208 0.24640 0.24966 0.25004 0.25066 Eigenvalues --- 0.25182 0.25731 0.25850 0.26338 0.26468 Eigenvalues --- 0.29580 0.30079 0.30509 0.31435 0.32697 Eigenvalues --- 0.33822 0.34207 0.34824 0.34959 0.35003 Eigenvalues --- 0.35084 0.35177 0.35395 0.35852 0.35950 Eigenvalues --- 0.35988 0.36001 0.36035 0.36104 0.36180 Eigenvalues --- 0.36412 0.36494 0.36632 0.37244 0.38541 Eigenvalues --- 0.39163 0.40197 0.41365 0.42415 0.42917 Eigenvalues --- 0.43271 0.43977 0.46121 0.46368 0.46999 Eigenvalues --- 0.47245 0.47475 0.47649 0.47988 0.48362 Eigenvalues --- 0.48847 0.49497 0.50535 0.52252 0.52835 Eigenvalues --- 0.53543 0.54016 0.54599 0.55826 0.60193 Eigenvalues --- 0.63713 0.67401 1.29074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.88916412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56185 0.43815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 -0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 0.00000 2.49207 R13 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0.00000 -0.00000 -0.00000 0.00096 D98 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 -0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.405000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902687 8.103419 6.707360 2 9 0 -1.697002 11.031339 3.033316 3 9 0 2.321685 9.168304 -0.073675 4 8 0 1.177106 8.315084 4.493232 5 7 0 1.079498 11.286951 4.980479 6 7 0 2.365772 11.070350 5.323362 7 7 0 2.157520 13.025855 4.211453 8 7 0 -0.480710 7.326354 6.511797 9 7 0 3.577540 4.015310 12.028162 10 6 0 2.968077 12.140453 4.841982 11 6 0 0.976240 12.449067 4.316291 12 6 0 0.046933 10.313918 5.241100 13 6 0 0.063435 9.133611 4.239870 14 6 0 -1.258352 8.319584 4.396129 15 6 0 -1.263078 7.089964 3.487264 16 6 0 -1.428188 7.895641 5.824561 17 6 0 -2.170582 7.374877 8.072485 18 6 0 -0.877307 7.027777 7.795508 19 6 0 2.820982 4.525300 11.312744 20 6 0 0.069022 6.385150 8.712402 21 6 0 -0.209774 6.269751 10.078396 22 6 0 0.686056 5.658918 10.933821 23 6 0 1.889904 5.153177 10.432333 24 6 0 2.181780 5.265531 9.070261 25 6 0 1.276006 5.876109 8.223181 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221574 9.170873 1.995446 28 6 0 1.318254 9.627104 0.694057 29 6 0 0.425108 10.532918 0.153629 30 6 0 -0.603145 11.000364 0.960310 31 6 0 -0.697121 10.542550 2.259206 32 1 0 4.028935 12.289699 4.956903 33 1 0 0.036004 12.825310 3.949078 34 1 0 0.990444 7.853037 5.328558 35 1 0 -2.085186 8.975600 4.125577 36 1 0 -2.727376 7.232340 8.982253 37 1 0 -1.128318 6.670754 10.482288 38 1 0 0.463869 5.576415 11.987643 39 1 0 3.111349 4.873626 8.683852 40 1 0 1.495448 5.957840 7.169235 41 1 0 1.937467 8.463532 2.382132 42 1 0 0.535749 10.864242 -0.867926 43 1 0 -1.327371 11.713814 0.596293 44 1 0 -0.907531 10.831617 5.209936 45 1 0 0.199413 9.921298 6.243553 46 1 0 -0.412936 6.452162 3.721832 47 1 0 -2.178832 6.518874 3.627760 48 1 0 -1.198177 7.387801 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646705 4.215435 4.784839 0.000000 5 N 5.382823 3.400842 5.619267 3.013127 0.000000 6 N 6.202805 4.663900 5.722563 3.113444 1.348698 7 N 7.487698 4.497049 5.768013 4.819956 2.185708 8 N 2.551088 5.225525 7.390171 2.792945 4.523883 9 N 9.328285 12.567923 13.213060 9.001405 10.430092 10 C 7.364994 5.124877 5.780587 4.238237 2.077108 11 C 6.296661 3.286670 5.643176 4.142641 1.342506 12 C 3.966924 2.903500 5.893535 2.414940 1.442534 13 C 3.993454 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752922 3.991089 5.463543 2.909877 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301389 17 C 1.711817 6.243974 9.474004 4.990195 5.952129 18 C 2.538353 6.275259 8.760105 4.096681 5.467544 19 C 8.171468 11.458170 12.306800 7.973113 9.426043 20 C 3.975386 7.547047 9.487654 4.770103 6.243073 21 C 4.688071 8.632365 10.857000 6.107444 7.267963 22 C 6.059508 9.846819 11.668592 6.984091 8.201941 23 C 6.748947 10.107627 11.255393 6.765992 8.246373 24 C 6.284005 9.205118 9.942976 5.590915 7.361987 25 C 4.971931 7.896193 8.987203 4.457678 6.311177 26 C 5.204321 2.363644 3.615496 2.349790 2.869533 27 C 6.352253 3.613391 2.343398 2.640699 3.661747 28 C 7.503183 4.066421 1.344167 4.021822 4.602771 29 C 7.741321 3.611699 2.347519 4.931171 4.929023 30 C 6.834381 2.344107 3.602805 4.781377 4.367514 31 C 5.531723 1.355701 4.055130 3.669497 3.334041 32 H 8.284710 6.170090 6.161536 4.913806 3.115324 33 H 6.208081 2.657115 5.897506 4.684053 2.125844 34 H 4.137662 4.753115 5.717189 0.972676 3.452659 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133296 10.547549 6.047199 6.851741 37 H 4.410329 8.650161 11.382822 6.624771 7.513564 38 H 6.752840 10.705397 12.721185 8.010943 9.060330 39 H 7.106808 9.641900 9.785812 5.757276 7.679462 40 H 4.915326 7.282716 7.965519 3.580353 5.776080 41 H 6.501104 4.497448 2.583663 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888818 43 H 7.270605 2.557632 4.499343 5.745425 5.019593 44 H 3.696753 2.323968 6.411786 3.345492 2.051405 45 H 3.625303 3.890270 6.706595 2.568936 2.057891 46 H 4.223611 4.805387 5.409385 2.567834 5.214090 47 H 3.538175 4.576884 6.401153 3.903554 5.931368 48 H 4.648464 3.724715 4.678647 3.272332 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688509 0.000000 9 N 9.807972 12.012798 7.606752 0.000000 10 C 1.318946 1.355915 6.152883 10.864188 0.000000 11 C 2.201330 1.318749 5.760655 11.720409 2.083028 12 C 2.440485 3.587388 3.289167 9.909685 3.468228 13 C 3.197760 4.419906 2.953629 9.960092 4.223812 14 C 4.643356 5.818186 2.463186 10.008024 5.714940 15 C 5.690630 6.889103 3.133014 10.287469 6.726468 16 C 4.972334 6.463630 1.301575 8.865605 6.189591 17 C 6.464728 8.097752 2.300820 7.744351 7.717038 18 C 5.742078 7.617911 1.376355 6.843681 7.046258 19 C 8.883558 11.096304 6.464996 1.159436 9.994147 20 C 6.221877 8.289712 2.455755 5.377742 7.517192 21 C 7.231151 9.255812 3.729671 4.819526 8.484333 22 C 7.973851 10.081032 4.867852 3.501387 9.183050 23 C 7.832048 10.037431 5.070810 2.586412 9.013130 24 C 6.911515 9.155940 4.228662 3.501482 8.109326 25 C 6.047866 8.245599 2.849227 4.820530 7.316941 26 C 3.619707 4.165591 4.409663 11.309558 4.257379 27 C 3.999028 4.543960 5.166957 11.523272 4.468943 28 C 4.960918 4.962655 6.509671 12.847510 5.122902 29 C 5.548075 5.067733 7.178360 13.907608 5.570594 30 C 5.277839 4.721633 6.658254 13.739230 5.396370 31 C 4.364509 4.257587 5.336224 12.502404 4.760011 32 H 2.094568 2.144718 6.883995 10.893666 1.077452 33 H 3.224338 2.147066 6.088763 12.467163 3.140598 34 H 3.498951 5.419228 1.960036 8.142844 4.746549 35 H 5.062973 5.866217 3.314876 10.914292 6.005414 36 H 7.352412 8.954751 3.340584 7.705765 8.583099 37 H 7.627558 9.513539 4.076029 5.620161 8.860650 38 H 8.843824 10.900998 5.825754 3.483337 10.020885 39 H 7.088595 9.347245 4.861747 3.484027 8.221148 40 H 5.504768 7.690491 2.492038 5.631846 6.768268 41 H 3.953451 4.920329 4.918829 10.748135 4.542331 42 H 6.459373 5.753503 8.246826 14.915409 6.336244 43 H 6.033119 5.189923 7.413490 14.629174 6.054649 44 H 3.283957 3.899512 3.763494 10.633255 4.107162 45 H 2.619196 4.195461 2.695971 8.930517 3.815043 46 H 5.622613 7.075339 2.924502 9.531908 6.711382 47 H 6.651649 7.841266 3.442864 10.486677 7.717977 48 H 5.879067 6.795460 4.132718 11.228088 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867011 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053998 4.644575 4.772097 3.903873 4.682840 18 C 6.703057 4.263560 4.238171 3.656466 4.325928 19 C 10.730309 8.835628 8.880662 8.881280 9.192127 20 C 7.544530 5.242675 5.249534 4.912654 5.438136 21 C 8.531849 6.310359 6.508819 6.131027 6.724970 22 C 9.485886 7.381367 7.567703 7.321290 7.829318 23 C 9.564035 7.548423 7.584619 7.508223 7.869335 24 C 8.698090 6.686274 6.540803 6.558145 6.809219 25 C 7.652283 5.486126 5.286626 5.199987 5.509020 26 C 3.290238 2.527701 1.516850 2.516212 3.004205 27 C 4.024061 3.636015 2.525889 3.554997 3.567800 28 C 4.604457 4.771118 3.793533 4.696152 4.571909 29 C 4.615531 5.106205 4.334308 5.072641 5.081045 30 C 3.981935 4.383945 3.832050 4.406896 4.702365 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118616 6.635638 7.563232 33 H 1.077240 2.824274 3.703236 4.709223 5.898735 34 H 4.706206 2.637005 1.919493 2.478744 3.008488 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918473 5.584724 5.821825 4.936868 5.688527 37 H 8.708479 6.490294 6.815697 6.306892 7.008870 38 H 10.312397 8.254310 8.534752 8.253612 8.805091 39 H 9.001200 7.130216 6.869224 7.025204 7.145089 40 H 7.109494 4.979088 4.551633 4.566330 4.737941 41 H 4.533147 3.895092 2.722534 3.780233 3.653969 42 H 5.438916 6.153210 5.413662 6.115910 6.037270 43 H 4.436846 5.042088 4.676264 5.095519 5.453607 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184341 4.175263 2.772266 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191976 5.722554 10.257516 6.734457 27 C 4.827999 7.187679 6.529845 10.533352 7.362481 28 C 6.071488 8.466740 7.874490 11.876157 8.738690 29 C 6.522990 8.911739 8.507679 12.897966 9.517529 30 C 5.829317 8.135358 7.910534 12.681641 9.046930 31 C 4.500261 6.782290 6.560240 11.425888 7.714577 32 H 7.059799 8.502725 7.734126 10.106521 8.040422 33 H 5.473840 7.181832 7.017160 11.439836 8.010368 34 H 2.469334 4.213058 3.202404 7.087680 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825422 2.718318 2.721995 4.570514 2.155849 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756444 4.032819 2.677116 4.580162 2.144446 41 H 4.847725 7.102207 6.268092 9.800311 6.919760 42 H 7.580172 9.971501 9.579680 13.920244 10.585971 43 H 6.474827 8.685092 8.601755 13.554553 9.808965 44 H 3.044470 4.662460 4.599488 9.534974 5.743865 45 H 2.632095 3.930156 3.455482 7.854052 4.314691 46 H 2.745148 4.782145 4.140267 8.473074 5.014237 47 H 2.699053 4.526410 4.395802 9.382508 5.560963 48 H 3.427902 5.713558 5.374890 10.150487 6.474976 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.998999 7.884252 6.673721 27 C 8.706282 9.618480 9.368544 8.137979 7.045787 28 C 10.083278 10.999951 10.732046 9.483131 8.411864 29 C 10.820289 11.833702 11.693545 10.504170 9.355616 30 C 10.279735 11.387010 11.407196 10.315785 9.085070 31 C 8.923792 10.050472 10.126108 9.084354 7.825465 32 H 8.968619 9.532347 9.245849 8.346894 7.705928 33 H 8.977989 10.028278 10.214262 9.379825 8.252087 34 H 5.148620 6.027088 5.843526 4.702639 3.516907 35 H 6.802562 8.064263 8.377794 7.511425 6.139610 36 H 2.909713 4.235067 5.267345 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285879 9.086433 8.704392 7.417409 6.422627 42 H 11.894836 12.899582 12.733650 11.524866 10.396041 43 H 10.990775 12.148256 12.253183 11.211718 9.951170 44 H 6.708159 7.877766 8.206324 7.444949 6.197139 45 H 5.311050 6.356360 6.567999 5.796225 4.630500 46 H 6.362426 7.338243 7.212577 6.061876 4.842159 47 H 6.749071 7.894658 8.044996 7.085663 5.785062 48 H 7.780551 8.868221 8.852709 7.736798 6.467256 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137103 5.136008 5.710434 6.256620 6.252304 33 H 3.395676 4.310123 4.740026 4.451055 3.559730 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234966 8.256366 9.528704 9.938640 9.113832 37 H 8.326459 9.154184 10.513571 11.136006 10.473271 38 H 10.034371 10.646044 12.028431 12.830133 12.335308 39 H 8.099985 8.171436 9.468240 10.583392 10.535061 40 H 5.844674 6.096448 7.444651 8.443678 8.269335 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433324 5.668797 6.124719 5.451710 46 H 3.360042 3.611567 4.716428 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715392 0.000000 33 H 2.933280 4.152841 0.000000 34 H 4.416138 5.390225 5.247610 0.000000 35 H 2.804533 7.004058 4.398962 3.488095 0.000000 36 H 7.763942 9.350297 8.015636 5.249470 5.199871 37 H 9.099221 9.418051 9.050803 5.696304 6.829032 38 H 10.984212 10.354187 10.832732 7.057175 8.936679 39 H 9.376419 8.350464 9.752185 4.963178 8.037913 40 H 7.066493 7.169756 7.724087 2.689776 5.584950 41 H 3.358345 5.063916 5.009590 3.154517 4.414017 42 H 3.376744 6.939950 5.224850 6.904383 5.947381 43 H 2.129402 6.930843 3.786210 6.532395 4.530778 44 H 2.972312 5.153516 2.540636 3.533881 2.451021 45 H 4.130950 4.682951 3.704673 2.395965 3.255696 46 H 4.353311 7.438579 6.392980 2.552155 3.054041 47 H 4.500932 8.579360 6.691777 3.836276 2.508405 48 H 3.199535 7.594376 5.775820 3.651986 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175462 8.844524 10.137691 7.346911 5.421275 42 H 10.993849 12.214001 13.900789 11.565365 9.465187 43 H 9.610824 11.099774 13.062889 11.484730 9.181673 44 H 5.522409 6.720061 8.685344 7.982303 5.776406 45 H 4.826703 5.504160 7.207116 6.317708 4.271486 46 H 5.799771 6.801715 8.358191 6.287608 3.971256 47 H 5.429597 6.936224 8.818149 7.500462 5.133921 48 H 6.718157 8.072204 9.856832 7.990626 5.625331 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371171 6.436795 6.187905 4.651742 4.332315 47 H 4.719873 6.816331 6.074717 4.766470 4.906619 48 H 3.315581 5.103893 4.705190 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842153883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443623061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000016 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3178 2634. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005887 0.000002338 2 9 0.000002991 0.000004380 0.000002056 3 9 -0.000002874 -0.000002587 -0.000001353 4 8 -0.000001092 -0.000001411 -0.000000721 5 7 0.000004881 -0.000001255 0.000000039 6 7 0.000004699 -0.000003859 -0.000000986 7 7 0.000007689 -0.000003258 -0.000000469 8 7 -0.000001489 0.000001282 0.000000272 9 7 -0.000003671 -0.000007634 -0.000003386 10 6 0.000006448 -0.000004782 -0.000001068 11 6 0.000006595 -0.000001059 0.000000441 12 6 0.000003298 0.000000652 0.000000620 13 6 0.000000161 0.000000766 0.000000316 14 6 -0.000001176 0.000003259 0.000001109 15 6 -0.000004207 0.000003500 0.000000867 16 6 -0.000000895 0.000003350 0.000001192 17 6 -0.000000293 0.000004202 0.000001617 18 6 -0.000001104 0.000001846 0.000000611 19 6 -0.000003342 -0.000005965 -0.000002805 20 6 -0.000001653 -0.000000222 -0.000000264 21 6 -0.000000866 0.000000039 -0.000000063 22 6 -0.000001360 -0.000001897 -0.000000885 23 6 -0.000002664 -0.000004088 -0.000001871 24 6 -0.000003493 -0.000004322 -0.000002041 25 6 -0.000002983 -0.000002408 -0.000001299 26 6 0.000000147 0.000000826 0.000000337 27 6 -0.000001391 -0.000000925 -0.000000469 28 6 -0.000001420 -0.000000846 -0.000000487 29 6 -0.000000137 0.000001001 0.000000360 30 6 0.000001311 0.000002794 0.000001288 31 6 0.000001475 0.000002660 0.000001231 32 1 0.000006813 -0.000006945 -0.000001931 33 1 0.000007081 0.000000916 0.000001158 34 1 -0.000001393 -0.000001233 -0.000000618 35 1 -0.000000110 0.000004894 0.000001898 36 1 0.000000157 0.000005060 0.000001991 37 1 0.000000219 0.000001680 0.000000680 38 1 -0.000000756 -0.000001668 -0.000000744 39 1 -0.000004563 -0.000005995 -0.000002873 40 1 -0.000003615 -0.000002583 -0.000001437 41 1 -0.000002407 -0.000002382 -0.000001214 42 1 -0.000000251 0.000001006 0.000000342 43 1 0.000002462 0.000004228 0.000001932 44 1 0.000004230 0.000002430 0.000001436 45 1 0.000003234 0.000000085 0.000000411 46 1 -0.000005227 0.000001800 0.000000107 47 1 -0.000005180 0.000005198 0.000001439 48 1 -0.000004415 0.000003581 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007689 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000022 Search for a local minimum. Step number 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= 2.82D-11 DEPred=-1.41D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00211 0.00235 0.00300 0.00346 0.00693 Eigenvalues --- 0.00846 0.01135 0.01339 0.01684 0.01775 Eigenvalues --- 0.01831 0.01889 0.01945 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02240 Eigenvalues --- 0.02252 0.02257 0.02273 0.02281 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02549 Eigenvalues --- 0.02589 0.02664 0.03366 0.03823 0.04711 Eigenvalues --- 0.04840 0.04973 0.05390 0.05450 0.05604 Eigenvalues --- 0.05696 0.05939 0.05975 0.06569 0.06903 Eigenvalues --- 0.07555 0.08328 0.08453 0.09611 0.12742 Eigenvalues --- 0.15160 0.15554 0.15791 0.15895 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16035 0.16075 0.16166 0.16445 0.17053 Eigenvalues --- 0.19186 0.19493 0.20830 0.22058 0.22246 Eigenvalues --- 0.22816 0.22901 0.23094 0.23621 0.24034 Eigenvalues --- 0.24221 0.24640 0.24968 0.25003 0.25058 Eigenvalues --- 0.25185 0.25737 0.25841 0.26356 0.26413 Eigenvalues --- 0.29538 0.30087 0.30488 0.31405 0.32690 Eigenvalues --- 0.33806 0.34231 0.34819 0.34955 0.35001 Eigenvalues --- 0.35081 0.35160 0.35396 0.35851 0.35950 Eigenvalues --- 0.35988 0.36001 0.36034 0.36098 0.36176 Eigenvalues --- 0.36412 0.36494 0.36630 0.37244 0.38541 Eigenvalues --- 0.39153 0.40192 0.41341 0.42419 0.42914 Eigenvalues --- 0.43260 0.43941 0.46120 0.46370 0.46984 Eigenvalues --- 0.47227 0.47444 0.47639 0.47986 0.48346 Eigenvalues --- 0.48847 0.49467 0.50542 0.52243 0.52808 Eigenvalues --- 0.53514 0.54017 0.54599 0.55831 0.60187 Eigenvalues --- 0.63685 0.67447 1.29039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.65870404D-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= 2.10552806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 0.00000 0.00000 0.00000 0.00000 1.24525 D6 -0.84945 -0.00000 0.00000 0.00000 0.00000 -0.84945 D7 -2.93283 0.00000 0.00000 0.00000 0.00000 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 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3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000011 0.000004 NO Predicted change in Energy=-2.876678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103427 6.707364 2 9 0 -1.697009 11.031336 3.033308 3 9 0 2.321687 9.168299 -0.073671 4 8 0 1.177105 8.315094 4.493238 5 7 0 1.079494 11.286957 4.980481 6 7 0 2.365763 11.070359 5.323389 7 7 0 2.157531 13.025850 4.211451 8 7 0 -0.480710 7.326356 6.511797 9 7 0 3.577542 4.015299 12.028151 10 6 0 2.968076 12.140457 4.842007 11 6 0 0.976249 12.449064 4.316276 12 6 0 0.046925 10.313927 5.241097 13 6 0 0.063432 9.133616 4.239871 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263074 7.089966 3.487267 16 6 0 -1.428188 7.895645 5.824563 17 6 0 -2.170579 7.374883 8.072488 18 6 0 -0.877305 7.027781 7.795510 19 6 0 2.820984 4.525291 11.312736 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209770 6.269751 10.078396 22 6 0 0.686060 5.658915 10.933818 23 6 0 1.889906 5.153172 10.432328 24 6 0 2.181780 5.265526 9.070255 25 6 0 1.276005 5.876107 8.223178 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221574 9.170874 1.995448 28 6 0 1.318254 9.627100 0.694058 29 6 0 0.425106 10.532909 0.153625 30 6 0 -0.603149 11.000355 0.960303 31 6 0 -0.697125 10.542547 2.259200 32 1 0 4.028933 12.289703 4.956944 33 1 0 0.036019 12.825302 3.949043 34 1 0 0.990442 7.853047 5.328562 35 1 0 -2.085188 8.975600 4.125577 36 1 0 -2.727373 7.232346 8.982256 37 1 0 -1.128312 6.670756 10.482290 38 1 0 0.463875 5.576411 11.987641 39 1 0 3.111347 4.873619 8.683844 40 1 0 1.495445 5.957839 7.169231 41 1 0 1.937468 8.463536 2.382138 42 1 0 0.535747 10.864229 -0.867931 43 1 0 -1.327377 11.713801 0.596282 44 1 0 -0.907538 10.831627 5.209925 45 1 0 0.199397 9.921310 6.243553 46 1 0 -0.412930 6.452167 3.721836 47 1 0 -2.178827 6.518872 3.627765 48 1 0 -1.198175 7.387800 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850257 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646703 4.215435 4.784839 0.000000 5 N 5.382819 3.400852 5.619272 3.013121 0.000000 6 N 6.202791 4.663916 5.722590 3.113446 1.348698 7 N 7.487698 4.497064 5.768008 4.819943 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523883 9 N 9.328286 12.567930 13.213050 9.001404 10.430096 10 C 7.364985 5.124896 5.780609 4.238232 2.077108 11 C 6.296665 3.286680 5.643161 4.142628 1.342506 12 C 3.966920 2.903501 5.893536 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789311 2.437398 3.822602 15 C 3.752925 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104250 2.955658 4.301387 17 C 1.711817 6.243977 9.474002 4.990193 5.952126 18 C 2.538353 6.275263 8.760101 4.096679 5.467543 19 C 8.171468 11.458177 12.306791 7.973112 9.426047 20 C 3.975386 7.547053 9.487649 4.770102 6.243074 21 C 4.688072 8.632371 10.856994 6.107442 7.267963 22 C 6.059509 9.846826 11.668585 6.984088 8.201943 23 C 6.748947 10.107634 11.255385 6.765991 8.246376 24 C 6.284005 9.205123 9.942967 5.590915 7.361991 25 C 4.971930 7.896198 8.987195 4.457678 6.311180 26 C 5.204320 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741322 3.611699 2.347519 4.931170 4.929031 30 C 6.834382 2.344107 3.602805 4.781377 4.367524 31 C 5.531723 1.355701 4.055130 3.669497 3.334050 32 H 8.284697 6.170111 6.161570 4.913803 3.115324 33 H 6.208093 2.657117 5.897473 4.684036 2.125844 34 H 4.137659 4.753115 5.717187 0.972676 3.452655 35 H 2.845103 2.360039 6.090269 3.348731 4.011041 36 H 2.442264 7.133299 10.547547 6.047196 6.851737 37 H 4.410330 8.650168 11.382818 6.624768 7.513562 38 H 6.752841 10.705405 12.721179 8.010941 9.060331 39 H 7.106808 9.641905 9.785802 5.757276 7.679468 40 H 4.915325 7.282719 7.965511 3.580354 5.776084 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888827 43 H 7.270607 2.557632 4.499343 5.745425 5.019604 44 H 3.696757 2.323964 6.411782 3.345492 2.051406 45 H 3.625290 3.890268 6.706598 2.568938 2.057890 46 H 4.223614 4.805384 5.409379 2.567834 5.214088 47 H 3.538179 4.576883 6.401150 3.903554 5.931368 48 H 4.648466 3.724711 4.678645 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688508 0.000000 9 N 9.807962 12.012796 7.606752 0.000000 10 C 1.318946 1.355915 6.152876 10.864176 0.000000 11 C 2.201330 1.318749 5.760658 11.720416 2.083028 12 C 2.440485 3.587388 3.289173 9.909696 3.468228 13 C 3.197767 4.419903 2.953630 9.960094 4.223815 14 C 4.643358 5.818186 2.463186 10.008023 5.714942 15 C 5.690636 6.889100 3.133011 10.287461 6.726471 16 C 4.972328 6.463629 1.301575 8.865604 6.189586 17 C 6.464711 8.097751 2.300820 7.744352 7.717025 18 C 5.742065 7.617909 1.376355 6.843681 7.046246 19 C 8.883548 11.096302 6.464995 1.159436 9.994134 20 C 6.221864 8.289710 2.455755 5.377741 7.517180 21 C 7.231134 9.255810 3.729671 4.819526 8.484318 22 C 7.973835 10.081030 4.867852 3.501387 9.183035 23 C 7.832037 10.037429 5.070809 2.586412 9.013117 24 C 6.911508 9.155938 4.228661 3.501481 8.109317 25 C 6.047859 8.245596 2.849226 4.820530 7.316932 26 C 3.619725 4.165591 4.409663 11.309558 4.257393 27 C 3.999051 4.543955 5.166955 11.523267 4.468959 28 C 4.960946 4.962654 6.509668 12.847504 5.122925 29 C 5.548104 5.067741 7.178359 13.907605 5.570622 30 C 5.277865 4.721647 6.658255 13.739231 5.396398 31 C 4.364530 4.257598 5.336225 12.502406 4.760032 32 H 2.094568 2.144718 6.883985 10.893645 1.077452 33 H 3.224338 2.147066 6.088770 12.467178 3.140598 34 H 3.498947 5.419218 1.960035 8.142843 4.746541 35 H 5.062977 5.866222 3.314876 10.914293 6.005420 36 H 7.352393 8.954750 3.340584 7.705766 8.583085 37 H 7.627537 9.513538 4.076029 5.620161 8.860633 38 H 8.843806 10.900997 5.825754 3.483337 10.020868 39 H 7.088593 9.347242 4.861746 3.484027 8.221142 40 H 5.504766 7.690488 2.492037 5.631846 6.768263 41 H 3.953470 4.920317 4.918825 10.748127 4.542340 42 H 6.459404 5.753513 8.246825 14.915405 6.336275 43 H 6.033145 5.189942 7.413491 14.629177 6.054679 44 H 3.283956 3.899514 3.763507 10.633273 4.107162 45 H 2.619190 4.195461 2.695976 8.930533 3.815039 46 H 5.622616 7.075330 2.924498 9.531898 6.711380 47 H 6.651652 7.841266 3.442858 10.486665 7.717979 48 H 5.879079 6.795458 4.132715 11.228080 6.760472 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477767 17 C 7.054003 4.644575 4.772096 3.903874 4.682840 18 C 6.703062 4.263565 4.238171 3.656465 4.325926 19 C 10.730316 8.835639 8.880664 8.881279 9.192119 20 C 7.544535 5.242683 5.249536 4.912654 5.438132 21 C 8.531856 6.310366 6.508820 6.131027 6.724967 22 C 9.485894 7.381375 7.567704 7.321290 7.829314 23 C 9.564042 7.548433 7.584621 7.508222 7.869328 24 C 8.698094 6.686285 6.540806 6.558143 6.809211 25 C 7.652287 5.486136 5.286628 5.199986 5.509013 26 C 3.290230 2.527701 1.516850 2.516212 3.004203 27 C 4.024048 3.636015 2.525889 3.554996 3.567797 28 C 4.604445 4.771119 3.793533 4.696151 4.571906 29 C 4.615525 5.106206 4.334308 5.072640 5.081041 30 C 3.981936 4.383946 3.832051 4.406895 4.702361 31 C 3.265968 3.081816 2.546878 3.134166 3.707932 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703224 4.709220 5.898725 34 H 4.706198 2.637007 1.919494 2.478743 3.008487 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918480 5.584724 5.821824 4.936868 5.688528 37 H 8.708487 6.490299 6.815698 6.306893 7.008869 38 H 10.312406 8.254318 8.534753 8.253612 8.805087 39 H 9.001204 7.130227 6.869226 7.025202 7.145080 40 H 7.109495 4.979098 4.551635 4.566328 4.737932 41 H 4.533130 3.895093 2.722534 3.780232 3.653967 42 H 5.438911 6.153211 5.413662 6.115909 6.037265 43 H 4.436852 5.042089 4.676264 5.095518 5.453603 44 H 2.638818 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846669 4.213364 46 H 6.184331 4.175263 2.772265 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818616 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257516 6.734458 27 C 4.827997 7.187677 6.529843 10.533347 7.362478 28 C 6.071487 8.466739 7.874487 11.876152 8.738686 29 C 6.522989 8.911739 8.507678 12.897964 9.517528 30 C 5.829317 8.135359 7.910535 12.681642 9.046931 31 C 4.500261 6.782291 6.560241 11.425891 7.714579 32 H 7.059792 8.502706 7.734109 10.106499 8.040403 33 H 5.473845 7.181847 7.017173 11.439851 8.010381 34 H 2.469332 4.213054 3.202401 7.087678 3.801855 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718320 2.721996 4.570514 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756442 4.032819 2.677115 4.580161 2.144446 41 H 4.847723 7.102204 6.268088 9.800304 6.919754 42 H 7.580171 9.971501 9.579679 13.920241 10.585969 43 H 6.474828 8.685094 8.601757 13.554555 9.808967 44 H 3.044478 4.662469 4.599501 9.534991 5.743881 45 H 2.632090 3.930150 3.455484 7.854066 4.314699 46 H 2.745148 4.782145 4.140265 8.473065 5.014232 47 H 2.699052 4.526410 4.395798 9.382497 5.560956 48 H 3.427902 5.713558 5.374888 10.150480 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.998999 7.884251 6.673721 27 C 8.706279 9.618476 9.368539 8.137974 7.045783 28 C 10.083275 10.999947 10.732041 9.483126 8.411859 29 C 10.820289 11.833701 11.693542 10.504166 9.355614 30 C 10.279737 11.387013 11.407197 10.315785 9.085070 31 C 8.923795 10.050475 10.126110 9.084355 7.825467 32 H 8.968595 9.532322 9.245828 8.346878 7.705914 33 H 8.978008 10.028297 10.214277 9.379835 8.252096 34 H 5.148617 6.027085 5.843525 4.702639 3.516907 35 H 6.802563 8.064265 8.377794 7.511425 6.139609 36 H 2.909714 4.235068 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285874 9.086426 8.704385 7.417403 6.422621 42 H 11.894835 12.899580 12.733647 11.524862 10.396038 43 H 10.990779 12.148260 12.253186 11.211720 9.951171 44 H 6.708175 7.877783 8.206341 7.444966 6.197155 45 H 5.311056 6.356370 6.568013 5.796241 4.630514 46 H 6.362422 7.338237 7.212568 6.061866 4.842151 47 H 6.749065 7.894651 8.044985 7.085651 5.785051 48 H 7.780549 8.868216 8.852703 7.736790 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137122 5.136031 5.710467 6.256658 6.252339 33 H 3.395655 4.310095 4.739995 4.451028 3.559710 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234966 8.256364 9.528702 9.938640 9.113833 37 H 8.326460 9.154181 10.513569 11.136007 10.473274 38 H 10.034371 10.646041 12.028427 12.830132 12.335311 39 H 8.099984 8.171431 9.468233 10.583387 10.535060 40 H 5.844674 6.096444 7.444645 8.443673 8.269333 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176687 5.237494 4.263850 45 H 3.443717 4.433327 5.668800 6.124721 5.451711 46 H 3.360038 3.611562 4.716421 5.485151 5.324309 47 H 3.995878 4.610889 5.522435 5.912918 5.448102 48 H 2.664135 3.038784 3.795158 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715418 0.000000 33 H 2.933264 4.152841 0.000000 34 H 4.416138 5.390217 5.247601 0.000000 35 H 2.804533 7.004065 4.398964 3.488094 0.000000 36 H 7.763943 9.350276 8.015654 5.249466 5.199872 37 H 9.099225 9.418025 9.050824 5.696301 6.829035 38 H 10.984215 10.354160 10.832753 7.057172 8.936680 39 H 9.376420 8.350452 9.752192 4.963179 8.037912 40 H 7.066493 7.169747 7.724091 2.689778 5.584949 41 H 3.358345 5.063932 5.009561 3.154515 4.414017 42 H 3.376745 6.939992 5.224823 6.904382 5.947381 43 H 2.129402 6.930879 3.786197 6.532395 4.530778 44 H 2.972309 5.153516 2.540641 3.533885 2.451022 45 H 4.130951 4.682947 3.704678 2.395970 3.255690 46 H 4.353306 7.438579 6.392967 2.552154 3.054041 47 H 4.500930 8.579364 6.691772 3.836274 2.508405 48 H 3.199531 7.594388 5.775805 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844519 10.137685 7.346904 5.421269 42 H 10.993849 12.214001 13.900788 11.565359 9.465182 43 H 9.610827 11.099779 13.062894 11.484730 9.181672 44 H 5.522419 6.720076 8.685361 7.982319 5.776420 45 H 4.826697 5.504163 7.207124 6.317726 4.271501 46 H 5.799772 6.801713 8.358186 6.287596 3.971246 47 H 5.429597 6.936221 8.818142 7.500448 5.133908 48 H 6.718157 8.072203 9.856829 7.990617 5.625323 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371166 6.436788 6.187899 4.651744 4.332315 47 H 4.719871 6.816328 6.074714 4.766473 4.906615 48 H 3.315582 5.103888 4.705184 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840168889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441638119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000011 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2391 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000112 0.000005896 0.000002316 2 9 0.000002937 0.000004436 0.000002077 3 9 -0.000002915 -0.000002565 -0.000001323 4 8 -0.000001110 -0.000001374 -0.000000662 5 7 0.000004969 -0.000001313 0.000000043 6 7 0.000004895 -0.000003871 -0.000000904 7 7 0.000007596 -0.000003160 -0.000000199 8 7 -0.000001485 0.000001353 0.000000409 9 7 -0.000003684 -0.000007626 -0.000003381 10 6 0.000006359 -0.000004981 -0.000001332 11 6 0.000006655 -0.000000840 0.000000296 12 6 0.000003179 0.000000509 0.000000600 13 6 0.000000310 0.000000731 0.000000371 14 6 -0.000001182 0.000003274 0.000001161 15 6 -0.000004206 0.000003475 0.000000895 16 6 -0.000000954 0.000003226 0.000001180 17 6 -0.000000222 0.000004198 0.000001590 18 6 -0.000001122 0.000001769 0.000000549 19 6 -0.000003346 -0.000005961 -0.000002828 20 6 -0.000001650 -0.000000198 -0.000000282 21 6 -0.000000852 0.000000013 -0.000000080 22 6 -0.000001302 -0.000001896 -0.000000924 23 6 -0.000002692 -0.000004072 -0.000001858 24 6 -0.000003541 -0.000004316 -0.000002017 25 6 -0.000002960 -0.000002404 -0.000001275 26 6 0.000000151 0.000000853 0.000000388 27 6 -0.000001259 -0.000000961 -0.000000612 28 6 -0.000001504 -0.000000795 -0.000000482 29 6 -0.000000094 0.000000965 0.000000392 30 6 0.000001432 0.000002764 0.000001163 31 6 0.000001392 0.000002742 0.000001172 32 1 0.000006786 -0.000006932 -0.000001934 33 1 0.000007055 0.000000894 0.000001181 34 1 -0.000001381 -0.000001223 -0.000000625 35 1 -0.000000155 0.000004925 0.000001898 36 1 0.000000169 0.000005078 0.000002002 37 1 0.000000199 0.000001690 0.000000686 38 1 -0.000000761 -0.000001673 -0.000000751 39 1 -0.000004564 -0.000005988 -0.000002875 40 1 -0.000003617 -0.000002586 -0.000001424 41 1 -0.000002420 -0.000002380 -0.000001206 42 1 -0.000000263 0.000001001 0.000000390 43 1 0.000002455 0.000004233 0.000001949 44 1 0.000004175 0.000002418 0.000001414 45 1 0.000003261 0.000000089 0.000000431 46 1 -0.000005243 0.000001807 0.000000105 47 1 -0.000005188 0.000005186 0.000001431 48 1 -0.000004416 0.000003589 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007626 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000037 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= -1.27D-11 DEPred=-2.88D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00240 0.00305 0.00347 0.00698 Eigenvalues --- 0.00843 0.01139 0.01338 0.01686 0.01782 Eigenvalues --- 0.01835 0.01894 0.01948 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02281 0.02283 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02554 Eigenvalues --- 0.02595 0.02674 0.03366 0.03844 0.04712 Eigenvalues --- 0.04846 0.04987 0.05396 0.05456 0.05605 Eigenvalues --- 0.05697 0.05961 0.05991 0.06577 0.06990 Eigenvalues --- 0.07559 0.08342 0.08466 0.09614 0.12755 Eigenvalues --- 0.15169 0.15588 0.15804 0.15895 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16035 0.16076 0.16167 0.16465 0.17055 Eigenvalues --- 0.19204 0.19502 0.20804 0.22059 0.22262 Eigenvalues --- 0.22832 0.22927 0.23099 0.23623 0.24035 Eigenvalues --- 0.24215 0.24643 0.24966 0.25005 0.25073 Eigenvalues --- 0.25186 0.25734 0.25844 0.26347 0.26471 Eigenvalues --- 0.29565 0.30079 0.30513 0.31451 0.32697 Eigenvalues --- 0.33815 0.34201 0.34832 0.34959 0.35004 Eigenvalues --- 0.35084 0.35170 0.35397 0.35852 0.35950 Eigenvalues --- 0.35988 0.36001 0.36036 0.36100 0.36180 Eigenvalues --- 0.36412 0.36495 0.36637 0.37251 0.38555 Eigenvalues --- 0.39165 0.40185 0.41363 0.42412 0.42922 Eigenvalues --- 0.43275 0.43994 0.46122 0.46370 0.47005 Eigenvalues --- 0.47238 0.47450 0.47640 0.47984 0.48355 Eigenvalues --- 0.48846 0.49486 0.50556 0.52248 0.52881 Eigenvalues --- 0.53558 0.54020 0.54597 0.55838 0.60196 Eigenvalues --- 0.63710 0.67432 1.29080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.56043543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71574092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.734654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103400 6.707350 2 9 0 -1.696988 11.031348 3.033334 3 9 0 2.321677 9.168307 -0.073683 4 8 0 1.177105 8.315062 4.493222 5 7 0 1.079508 11.286939 4.980473 6 7 0 2.365794 11.070327 5.323309 7 7 0 2.157510 13.025860 4.211455 8 7 0 -0.480710 7.326352 6.511796 9 7 0 3.577541 4.015342 12.028182 10 6 0 2.968085 12.140441 4.841936 11 6 0 0.976232 12.449072 4.316317 12 6 0 0.046950 10.313903 5.241104 13 6 0 0.063439 9.133600 4.239868 14 6 0 -1.258353 8.319581 4.396127 15 6 0 -1.263089 7.089966 3.487257 16 6 0 -1.428189 7.895635 5.824558 17 6 0 -2.170591 7.374859 8.072477 18 6 0 -0.877311 7.027769 7.795505 19 6 0 2.820982 4.525324 11.312760 20 6 0 0.069018 6.385149 8.712403 21 6 0 -0.209788 6.269737 10.078394 22 6 0 0.686043 5.658912 10.933823 23 6 0 1.889903 5.153192 10.432344 24 6 0 2.181789 5.265558 9.070275 25 6 0 1.276013 5.876128 8.223190 26 6 0 0.193146 9.629450 2.812233 27 6 0 1.221571 9.170869 1.995441 28 6 0 1.318251 9.627109 0.694056 29 6 0 0.425111 10.532934 0.153637 30 6 0 -0.603136 11.000382 0.960324 31 6 0 -0.697112 10.542559 2.259216 32 1 0 4.028947 12.289681 4.956825 33 1 0 0.035985 12.825325 3.949143 34 1 0 0.990444 7.853019 5.328549 35 1 0 -2.085183 8.975604 4.125579 36 1 0 -2.727388 7.232316 8.982242 37 1 0 -1.128342 6.670723 10.482280 38 1 0 0.463847 5.576400 11.987644 39 1 0 3.111368 4.873669 8.683872 40 1 0 1.495465 5.957868 7.169247 41 1 0 1.937460 8.463519 2.382120 42 1 0 0.535751 10.864265 -0.867916 43 1 0 -1.327358 11.713840 0.596314 44 1 0 -0.907516 10.831600 5.209955 45 1 0 0.199442 9.921278 6.243554 46 1 0 -0.412952 6.452156 3.721821 47 1 0 -2.178848 6.518881 3.627753 48 1 0 -1.198187 7.387806 2.442292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626152 5.410559 0.000000 4 O 4.646711 4.215435 4.784840 0.000000 5 N 5.382840 3.400825 5.619260 3.013137 0.000000 6 N 6.202837 4.663872 5.722513 3.113440 1.348698 7 N 7.487708 4.497021 5.768022 4.819979 2.185708 8 N 2.551088 5.225518 7.390177 2.792945 4.523880 9 N 9.328285 12.567907 13.213076 9.001406 10.430076 10 C 7.365019 5.124845 5.780548 4.238246 2.077108 11 C 6.296664 3.286653 5.643203 4.142666 1.342506 12 C 3.966938 2.903498 5.893534 2.414941 1.442535 13 C 3.993460 2.855920 4.869042 1.405149 2.493545 14 C 2.844705 3.066478 5.789314 2.437397 3.822600 15 C 3.752912 3.991091 5.463547 2.909875 5.033095 16 C 1.731084 4.206647 7.104255 2.955661 4.301392 17 C 1.711817 6.243971 9.474009 4.990201 5.952143 18 C 2.538353 6.275253 8.760112 4.096685 5.467548 19 C 8.171468 11.458154 12.306814 7.973114 9.426029 20 C 3.975386 7.547038 9.487664 4.770106 6.243072 21 C 4.688070 8.632357 10.857012 6.107453 7.267971 22 C 6.059507 9.846809 11.668605 6.984098 8.201944 23 C 6.748947 10.107614 11.255407 6.765994 8.246362 24 C 6.284006 9.205103 9.942987 5.590911 7.361966 25 C 4.971932 7.896179 8.987212 4.457673 6.311158 26 C 5.204325 2.363644 3.615496 2.349790 2.869526 27 C 6.352255 3.613391 2.343398 2.640699 3.661742 28 C 7.503185 4.066421 1.344167 4.021822 4.602761 29 C 7.741323 3.611699 2.347519 4.931171 4.929007 30 C 6.834382 2.344108 3.602805 4.781377 4.367495 31 C 5.531725 1.355701 4.055130 3.669497 3.334025 32 H 8.284741 6.170053 6.161474 4.913810 3.115323 33 H 6.208069 2.657114 5.897567 4.684084 2.125844 34 H 4.137669 4.753113 5.717191 0.972676 3.452666 35 H 2.845102 2.360038 6.090267 3.348730 4.011033 36 H 2.442263 7.133293 10.547554 6.047206 6.851757 37 H 4.410327 8.650157 11.382835 6.624783 7.513584 38 H 6.752838 10.705388 12.721200 8.010953 9.060339 39 H 7.106810 9.641882 9.785822 5.757266 7.679431 40 H 4.915329 7.282701 7.965525 3.580339 5.776050 41 H 6.501107 4.497448 2.583663 2.248762 3.931822 42 H 8.765269 4.498088 2.587781 5.970893 5.888801 43 H 7.270607 2.557633 4.499343 5.745425 5.019572 44 H 3.696756 2.323972 6.411791 3.345491 2.051404 45 H 3.625332 3.890272 6.706589 2.568933 2.057893 46 H 4.223601 4.805389 5.409392 2.567831 5.214094 47 H 3.538160 4.576885 6.401157 3.903552 5.931367 48 H 4.648456 3.724719 4.678649 3.272328 5.180106 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851025 6.688510 0.000000 9 N 9.807979 12.012790 7.606753 0.000000 10 C 1.318946 1.355915 6.152892 10.864198 0.000000 11 C 2.201330 1.318749 5.760649 11.720387 2.083028 12 C 2.440486 3.587388 3.289156 9.909660 3.468228 13 C 3.197748 4.419913 2.953625 9.960085 4.223807 14 C 4.643351 5.818185 2.463187 10.008027 5.714935 15 C 5.690620 6.889107 3.133023 10.287487 6.726461 16 C 4.972346 6.463633 1.301575 8.865605 6.189600 17 C 6.464765 8.097762 2.300819 7.744351 7.717069 18 C 5.742104 7.617917 1.376355 6.843681 7.046280 19 C 8.883568 11.096298 6.464997 1.159436 9.994158 20 C 6.221899 8.289715 2.455756 5.377742 7.517213 21 C 7.231191 9.255824 3.729672 4.819526 8.484370 22 C 7.973885 10.081040 4.867853 3.501386 9.183083 23 C 7.832062 10.037428 5.070811 2.586411 9.013145 24 C 6.911509 9.155928 4.228663 3.501482 8.109323 25 C 6.047862 8.245588 2.849228 4.820530 7.316940 26 C 3.619673 4.165591 4.409662 11.309556 4.257353 27 C 3.998987 4.543969 5.166960 11.523278 4.468915 28 C 4.960868 4.962656 6.509674 12.847519 5.122860 29 C 5.548023 5.067719 7.178361 13.907611 5.570542 30 C 5.277791 4.721608 6.658253 13.739226 5.396320 31 C 4.364470 4.257568 5.336221 12.502396 4.759972 32 H 2.094568 2.144718 6.884009 10.893692 1.077452 33 H 3.224339 2.147066 6.088750 12.467128 3.140598 34 H 3.498955 5.419246 1.960038 8.142844 4.746561 35 H 5.062965 5.866207 3.314875 10.914292 6.005403 36 H 7.352456 8.954763 3.340584 7.705764 8.583136 37 H 7.627613 9.513561 4.076030 5.620160 8.860700 38 H 8.843867 10.901012 5.825755 3.483336 10.020927 39 H 7.088571 9.347223 4.861748 3.484028 8.221130 40 H 5.504743 7.690471 2.492039 5.631846 6.768249 41 H 3.953418 4.920350 4.918834 10.748147 4.542316 42 H 6.459318 5.753486 8.246829 14.915414 6.336188 43 H 6.033072 5.189889 7.413487 14.629166 6.054595 44 H 3.283960 3.899507 3.763472 10.633218 4.107162 45 H 2.619207 4.195460 2.695961 8.930484 3.815049 46 H 5.622606 7.075351 2.924512 9.531931 6.711382 47 H 6.651642 7.841267 3.442875 10.486703 7.717971 48 H 5.879046 6.795461 4.132725 11.228106 6.760447 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439679 1.547857 0.000000 14 C 4.696002 2.528858 1.560185 0.000000 15 C 5.867019 3.896916 2.550008 1.529059 0.000000 16 C 5.365615 2.892140 2.503748 1.499663 2.477768 17 C 7.053997 4.644581 4.772101 3.903873 4.682837 18 C 6.703052 4.263555 4.238171 3.656466 4.325933 19 C 10.730289 8.835604 8.880656 8.881282 9.192144 20 C 7.544520 5.242663 5.249532 4.912656 5.438145 21 C 8.531844 6.310354 6.508821 6.131029 6.724976 22 C 9.485878 7.381357 7.567703 7.321292 7.829328 23 C 9.564018 7.548402 7.584614 7.508225 7.869350 24 C 8.698067 6.686245 6.540794 6.558148 6.809239 25 C 7.652263 5.486099 5.286617 5.199990 5.509038 26 C 3.290252 2.527700 1.516850 2.516213 3.004207 27 C 4.024087 3.636014 2.525889 3.554998 3.567802 28 C 4.604479 4.771116 3.793533 4.696153 4.571913 29 C 4.615541 5.106202 4.334308 5.072642 5.081050 30 C 3.981934 4.383942 3.832050 4.406897 4.702370 31 C 3.265966 3.081812 2.546878 3.134168 3.707939 32 H 3.123256 4.454303 5.118606 6.635632 7.563221 33 H 1.077240 2.824274 3.703257 4.709228 5.898752 34 H 4.706222 2.637002 1.919492 2.478745 3.008490 35 H 4.633964 2.753440 2.157452 1.089591 2.153816 36 H 7.918472 5.584732 5.821830 4.936867 5.688522 37 H 8.708482 6.490300 6.815703 6.306893 7.008870 38 H 10.312392 8.254304 8.534754 8.253614 8.805098 39 H 9.001171 7.130179 6.869210 7.025207 7.145114 40 H 7.109469 4.979053 4.551618 4.566333 4.737965 41 H 4.533179 3.895092 2.722534 3.780233 3.653969 42 H 5.438925 6.153207 5.413662 6.115911 6.037276 43 H 4.436836 5.042085 4.676263 5.095520 5.453613 44 H 2.638808 1.086272 2.183352 2.663765 4.134483 45 H 3.272215 1.087342 2.157242 2.846679 4.213371 46 H 6.184356 4.175263 2.772266 2.157932 1.088373 47 H 6.752467 4.686072 3.498469 2.163384 1.088343 48 H 5.818632 4.236243 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195419 4.257280 1.426976 2.791332 24 C 5.521226 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479113 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257514 6.734457 27 C 4.828001 7.187683 6.529850 10.533358 7.362486 28 C 6.071490 8.466743 7.874494 11.876165 8.738695 29 C 6.522991 8.911741 8.507681 12.897969 9.517532 30 C 5.829317 8.135358 7.910533 12.681636 9.046928 31 C 4.500260 6.782290 6.560238 11.425881 7.714573 32 H 7.059812 8.502766 7.734158 10.106548 8.040454 33 H 5.473831 7.181813 7.017141 11.439803 8.010344 34 H 2.469338 4.213065 3.202409 7.087680 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825422 2.718316 2.721995 4.570514 2.155850 38 H 6.851444 5.050074 4.634566 2.667642 3.396640 39 H 6.157559 5.876125 4.619405 2.667718 3.397246 40 H 3.756446 4.032821 2.677117 4.580161 2.144447 41 H 4.847728 7.102213 6.268099 9.800323 6.919768 42 H 7.580174 9.971502 9.579683 13.920248 10.585974 43 H 6.474827 8.685091 8.601753 13.554545 9.808961 44 H 3.044459 4.662451 4.599469 9.534938 5.743840 45 H 2.632104 3.930173 3.455480 7.854021 4.314677 46 H 2.745148 4.782141 4.140273 8.473096 5.014249 47 H 2.699054 4.526404 4.395808 9.382532 5.560976 48 H 3.427902 5.713555 5.374893 10.150504 6.474985 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998998 7.884247 6.673717 27 C 8.706291 9.618488 9.368550 8.137982 7.045790 28 C 10.083286 10.999960 10.732054 9.483137 8.411868 29 C 10.820294 11.833706 11.693547 10.504171 9.355617 30 C 10.279734 11.387009 11.407192 10.315781 9.085066 31 C 8.923791 10.050469 10.126101 9.084346 7.825458 32 H 8.968672 9.532398 9.245879 8.346902 7.705936 33 H 8.977966 10.028251 10.214232 9.379795 8.252060 34 H 5.148628 6.027094 5.843527 4.702635 3.516902 35 H 6.802560 8.064262 8.377793 7.511425 6.139610 36 H 2.909711 4.235066 5.267345 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285892 9.086446 8.704403 7.417417 6.422633 42 H 11.894840 12.899587 12.733654 11.524869 10.396043 43 H 10.990772 12.148252 12.253177 11.211711 9.951164 44 H 6.708139 7.877741 8.206291 7.444912 6.197104 45 H 5.311047 6.356349 6.567972 5.796187 4.630465 46 H 6.362434 7.338256 7.212597 6.061902 4.842183 47 H 6.749077 7.894670 8.045017 7.085692 5.785088 48 H 7.780557 8.868230 8.852724 7.736817 6.467273 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137069 5.135966 5.710374 6.256550 6.252241 33 H 3.395715 4.310176 4.740083 4.451105 3.559766 34 H 3.181704 3.591623 4.973267 5.855020 5.614872 35 H 2.709829 3.938305 4.876800 4.950068 4.039187 36 H 7.234969 8.256370 9.528707 9.938641 9.113832 37 H 8.326465 9.154194 10.513581 11.136012 10.473273 38 H 10.034374 10.646054 12.028441 12.830138 12.335308 39 H 8.099977 8.171436 9.468243 10.583391 10.535054 40 H 5.844666 6.096447 7.444652 8.443677 8.269329 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899257 4.198112 5.176696 5.237503 4.263859 45 H 3.443714 4.433320 5.668792 6.124715 5.451708 46 H 3.360045 3.611572 4.716435 5.485165 5.324321 47 H 3.995881 4.610892 5.522441 5.912926 5.448109 48 H 2.664138 3.038786 3.795164 4.214839 3.949813 31 32 33 34 35 31 C 0.000000 32 H 5.715345 0.000000 33 H 2.933309 4.152841 0.000000 34 H 4.416138 5.390237 5.247626 0.000000 35 H 2.804532 7.004046 4.398958 3.488096 0.000000 36 H 7.763942 9.350346 8.015613 5.249478 5.199870 37 H 9.099223 9.418119 9.050782 5.696317 6.829031 38 H 10.984210 10.354250 10.832704 7.057184 8.936677 39 H 9.376409 8.350453 9.752152 4.963168 8.037913 40 H 7.066483 7.169742 7.724061 2.689761 5.584951 41 H 3.358345 5.063886 5.009643 3.154520 4.414016 42 H 3.376745 6.939873 5.224900 6.904385 5.947380 43 H 2.129402 6.930776 3.786233 6.532395 4.530778 44 H 2.972317 5.153517 2.540625 3.533874 2.451018 45 H 4.130950 4.682960 3.704663 2.395958 3.255706 46 H 4.353316 7.438575 6.393004 2.552158 3.054041 47 H 4.500935 8.579352 6.691786 3.836279 2.508404 48 H 3.199540 7.594352 5.775846 3.651987 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465911 0.000000 41 H 8.175468 8.844539 10.137706 7.346916 5.421276 42 H 10.993850 12.214006 13.900795 11.565366 9.465187 43 H 9.610823 11.099773 13.062885 11.484721 9.181666 44 H 5.522403 6.720051 8.685323 7.982260 5.776366 45 H 4.826723 5.504173 7.207111 6.317660 4.271440 46 H 5.799766 6.801717 8.358202 6.287638 3.971287 47 H 5.429589 6.936221 8.818157 7.500497 5.133955 48 H 6.718152 8.072205 9.856839 7.990649 5.625352 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658149 6.246967 4.715961 0.000000 45 H 4.478442 7.181597 6.118473 1.767023 0.000000 46 H 3.371174 6.436803 6.187912 4.651738 4.332317 47 H 4.719873 6.816336 6.074722 4.766465 4.906626 48 H 3.315579 5.103899 4.705198 4.427659 4.777179 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388971 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6845859384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6447328466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000027 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2836 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005888 0.000002357 2 9 0.000003000 0.000004365 0.000002069 3 9 -0.000002902 -0.000002577 -0.000001335 4 8 -0.000001054 -0.000001462 -0.000000678 5 7 0.000004628 -0.000001356 0.000000158 6 7 0.000004663 -0.000003841 -0.000001063 7 7 0.000007761 -0.000003359 -0.000000617 8 7 -0.000001466 0.000001294 0.000000245 9 7 -0.000003646 -0.000007666 -0.000003392 10 6 0.000006487 -0.000004602 -0.000000936 11 6 0.000006682 -0.000001117 0.000000392 12 6 0.000003342 0.000000738 0.000000632 13 6 0.000000083 0.000000892 0.000000334 14 6 -0.000001130 0.000003276 0.000001087 15 6 -0.000004231 0.000003460 0.000000839 16 6 -0.000000920 0.000003353 0.000001197 17 6 -0.000000246 0.000004250 0.000001659 18 6 -0.000001152 0.000001808 0.000000612 19 6 -0.000003355 -0.000005954 -0.000002768 20 6 -0.000001667 -0.000000201 -0.000000287 21 6 -0.000000853 0.000000027 -0.000000031 22 6 -0.000001419 -0.000001857 -0.000000869 23 6 -0.000002649 -0.000004097 -0.000001867 24 6 -0.000003528 -0.000004304 -0.000002120 25 6 -0.000002958 -0.000002421 -0.000001300 26 6 0.000000133 0.000000811 0.000000299 27 6 -0.000001447 -0.000000911 -0.000000403 28 6 -0.000001387 -0.000000839 -0.000000605 29 6 -0.000000150 0.000000994 0.000000398 30 6 0.000001280 0.000002783 0.000001356 31 6 0.000001539 0.000002592 0.000001167 32 1 0.000006816 -0.000006947 -0.000001907 33 1 0.000007098 0.000000932 0.000001165 34 1 -0.000001386 -0.000001205 -0.000000671 35 1 -0.000000093 0.000004877 0.000001913 36 1 0.000000161 0.000005035 0.000001997 37 1 0.000000220 0.000001688 0.000000679 38 1 -0.000000755 -0.000001671 -0.000000755 39 1 -0.000004554 -0.000006007 -0.000002879 40 1 -0.000003621 -0.000002592 -0.000001438 41 1 -0.000002394 -0.000002384 -0.000001184 42 1 -0.000000240 0.000001002 0.000000336 43 1 0.000002455 0.000004234 0.000001926 44 1 0.000004285 0.000002434 0.000001479 45 1 0.000003242 0.000000052 0.000000366 46 1 -0.000005232 0.000001806 0.000000101 47 1 -0.000005173 0.000005212 0.000001444 48 1 -0.000004403 0.000003568 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007761 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000054 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= 1.33D-10 DEPred=-1.73D-11 R=-7.68D+00 Trust test=-7.68D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00236 0.00296 0.00345 0.00694 Eigenvalues --- 0.00844 0.01134 0.01335 0.01685 0.01775 Eigenvalues --- 0.01829 0.01887 0.01948 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02281 0.02283 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02548 Eigenvalues --- 0.02592 0.02663 0.03380 0.03828 0.04713 Eigenvalues --- 0.04841 0.04972 0.05385 0.05451 0.05604 Eigenvalues --- 0.05696 0.05930 0.05974 0.06571 0.06903 Eigenvalues --- 0.07557 0.08327 0.08447 0.09611 0.12741 Eigenvalues --- 0.15129 0.15538 0.15790 0.15894 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16035 0.16076 0.16168 0.16448 0.17057 Eigenvalues --- 0.19184 0.19503 0.20786 0.22057 0.22232 Eigenvalues --- 0.22822 0.22887 0.23098 0.23622 0.24031 Eigenvalues --- 0.24204 0.24636 0.24968 0.25004 0.25057 Eigenvalues --- 0.25187 0.25728 0.25843 0.26361 0.26426 Eigenvalues --- 0.29527 0.30088 0.30490 0.31399 0.32697 Eigenvalues --- 0.33813 0.34224 0.34819 0.34955 0.35003 Eigenvalues --- 0.35081 0.35161 0.35393 0.35851 0.35950 Eigenvalues --- 0.35987 0.36002 0.36035 0.36096 0.36174 Eigenvalues --- 0.36411 0.36495 0.36627 0.37252 0.38529 Eigenvalues --- 0.39148 0.40211 0.41354 0.42412 0.42912 Eigenvalues --- 0.43252 0.43956 0.46121 0.46370 0.46987 Eigenvalues --- 0.47231 0.47428 0.47638 0.47983 0.48341 Eigenvalues --- 0.48846 0.49485 0.50559 0.52220 0.52848 Eigenvalues --- 0.53502 0.53994 0.54601 0.55813 0.60181 Eigenvalues --- 0.63678 0.67442 1.29060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.58991351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19617315D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72600 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02856 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.516551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103433 6.707367 2 9 0 -1.697015 11.031331 3.033303 3 9 0 2.321691 9.168301 -0.073668 4 8 0 1.177106 8.315101 4.493241 5 7 0 1.079490 11.286960 4.980483 6 7 0 2.365755 11.070366 5.323407 7 7 0 2.157534 13.025847 4.211450 8 7 0 -0.480709 7.326356 6.511797 9 7 0 3.577541 4.015288 12.028145 10 6 0 2.968073 12.140460 4.842023 11 6 0 0.976251 12.449062 4.316268 12 6 0 0.046920 10.313932 5.241096 13 6 0 0.063430 9.133620 4.239871 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263070 7.089964 3.487269 16 6 0 -1.428187 7.895647 5.824563 17 6 0 -2.170576 7.374890 8.072491 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820983 4.525283 11.312731 20 6 0 0.069025 6.385152 8.712401 21 6 0 -0.209763 6.269759 10.078397 22 6 0 0.686066 5.658920 10.933818 23 6 0 1.889906 5.153167 10.432324 24 6 0 2.181775 5.265514 9.070250 25 6 0 1.276001 5.876098 8.223174 26 6 0 0.193139 9.629455 2.812231 27 6 0 1.221575 9.170876 1.995450 28 6 0 1.318255 9.627100 0.694059 29 6 0 0.425104 10.532905 0.153624 30 6 0 -0.603153 11.000350 0.960299 31 6 0 -0.697129 10.542544 2.259197 32 1 0 4.028928 12.289708 4.956970 33 1 0 0.036025 12.825296 3.949022 34 1 0 0.990443 7.853054 5.328565 35 1 0 -2.085189 8.975597 4.125576 36 1 0 -2.727368 7.232354 8.982260 37 1 0 -1.128302 6.670771 10.482293 38 1 0 0.463884 5.576422 11.987642 39 1 0 3.111338 4.873599 8.683837 40 1 0 1.495438 5.957824 7.169227 41 1 0 1.937471 8.463541 2.382142 42 1 0 0.535746 10.864223 -0.867933 43 1 0 -1.327382 11.713793 0.596276 44 1 0 -0.907544 10.831632 5.209920 45 1 0 0.199387 9.921315 6.243552 46 1 0 -0.412924 6.452168 3.721839 47 1 0 -2.178821 6.518868 3.627766 48 1 0 -1.198170 7.387798 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646701 4.215435 4.784839 0.000000 5 N 5.382812 3.400858 5.619273 3.013118 0.000000 6 N 6.202779 4.663925 5.722606 3.113447 1.348698 7 N 7.487694 4.497074 5.768002 4.819935 2.185708 8 N 2.551088 5.225530 7.390166 2.792944 4.523884 9 N 9.328285 12.567935 13.213046 9.001404 10.430101 10 C 7.364975 5.124907 5.780619 4.238229 2.077108 11 C 6.296663 3.286687 5.643150 4.142620 1.342506 12 C 3.966914 2.903501 5.893537 2.414940 1.442534 13 C 3.993450 2.855921 4.869042 1.405149 2.493543 14 C 2.844707 3.066478 5.789311 2.437398 3.822602 15 C 3.752929 3.991086 5.463539 2.909879 5.033095 16 C 1.731084 4.206652 7.104250 2.955658 4.301386 17 C 1.711817 6.243976 9.474001 4.990191 5.952120 18 C 2.538353 6.275264 8.760100 4.096678 5.467541 19 C 8.171468 11.458181 12.306787 7.973112 9.426051 20 C 3.975386 7.547055 9.487647 4.770101 6.243074 21 C 4.688072 8.632372 10.856990 6.107439 7.267958 22 C 6.059509 9.846828 11.668581 6.984086 8.201939 23 C 6.748947 10.107638 11.255382 6.765991 8.246379 24 C 6.284004 9.205129 9.942966 5.590917 7.362000 25 C 4.971930 7.896203 8.987194 4.457681 6.311188 26 C 5.204319 2.363644 3.615496 2.349790 2.869540 27 C 6.352251 3.613391 2.343398 2.640698 3.661751 28 C 7.503182 4.066421 1.344167 4.021821 4.602779 29 C 7.741321 3.611699 2.347519 4.931170 4.929036 30 C 6.834380 2.344107 3.602805 4.781377 4.367530 31 C 5.531721 1.355701 4.055129 3.669497 3.334056 32 H 8.284685 6.170124 6.161588 4.913801 3.115324 33 H 6.208096 2.657118 5.897451 4.684026 2.125843 34 H 4.137657 4.753115 5.717186 0.972676 3.452652 35 H 2.845103 2.360039 6.090269 3.348731 4.011043 36 H 2.442264 7.133299 10.547546 6.047194 6.851731 37 H 4.410331 8.650166 11.382813 6.624762 7.513551 38 H 6.752841 10.705406 12.721173 8.010937 9.060325 39 H 7.106807 9.641912 9.785801 5.757281 7.679481 40 H 4.915324 7.282726 7.965512 3.580362 5.776097 41 H 6.501102 4.497448 2.583663 2.248761 3.931819 42 H 8.765268 4.498087 2.587781 5.970892 5.888832 43 H 7.270605 2.557632 4.499343 5.745425 5.019611 44 H 3.696755 2.323963 6.411780 3.345493 2.051406 45 H 3.625280 3.890267 6.706600 2.568939 2.057890 46 H 4.223618 4.805383 5.409378 2.567835 5.214087 47 H 3.538186 4.576882 6.401149 3.903555 5.931368 48 H 4.648470 3.724710 4.678644 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851004 6.688507 0.000000 9 N 9.807960 12.012798 7.606751 0.000000 10 C 1.318946 1.355915 6.152873 10.864172 0.000000 11 C 2.201330 1.318749 5.760660 11.720423 2.083028 12 C 2.440485 3.587388 3.289176 9.909704 3.468228 13 C 3.197771 4.419900 2.953631 9.960096 4.223816 14 C 4.643360 5.818186 2.463185 10.008022 5.714943 15 C 5.690639 6.889098 3.133008 10.287454 6.726472 16 C 4.972323 6.463628 1.301575 8.865604 6.189582 17 C 6.464697 8.097746 2.300820 7.744352 7.717014 18 C 5.742056 7.617907 1.376355 6.843681 7.046238 19 C 8.883544 11.096304 6.464994 1.159436 9.994130 20 C 6.221856 8.289709 2.455755 5.377741 7.517173 21 C 7.231118 9.255804 3.729671 4.819526 8.484303 22 C 7.973821 10.081025 4.867851 3.501386 9.183022 23 C 7.832032 10.037430 5.070809 2.586411 9.013112 24 C 6.911512 9.155943 4.228661 3.501481 8.109319 25 C 6.047862 8.245602 2.849226 4.820530 7.316934 26 C 3.619736 4.165590 4.409663 11.309559 4.257401 27 C 3.999063 4.543950 5.166954 11.523265 4.468966 28 C 4.960961 4.962652 6.509667 12.847502 5.122937 29 C 5.548121 5.067744 7.178358 13.907604 5.570638 30 C 5.277881 4.721654 6.658255 13.739233 5.396414 31 C 4.364543 4.257604 5.336226 12.502408 4.760045 32 H 2.094568 2.144718 6.883980 10.893636 1.077452 33 H 3.224338 2.147066 6.088774 12.467189 3.140598 34 H 3.498944 5.419211 1.960035 8.142843 4.746535 35 H 5.062980 5.866226 3.314876 10.914293 6.005424 36 H 7.352377 8.954745 3.340584 7.705765 8.583072 37 H 7.627515 9.513526 4.076028 5.620161 8.860611 38 H 8.843787 10.900989 5.825754 3.483337 10.020850 39 H 7.088604 9.347253 4.861746 3.484027 8.221151 40 H 5.504779 7.690498 2.492037 5.631846 6.768273 41 H 3.953479 4.920308 4.918824 10.748123 4.542343 42 H 6.459421 5.753516 8.246824 14.915404 6.336292 43 H 6.033161 5.189953 7.413491 14.629179 6.054696 44 H 3.283955 3.899516 3.763513 10.633284 4.107162 45 H 2.619186 4.195462 2.695978 8.930543 3.815037 46 H 5.622618 7.075326 2.924494 9.531889 6.711380 47 H 6.651654 7.841265 3.442856 10.486657 7.717981 48 H 5.879084 6.795457 4.132713 11.228073 6.760476 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439657 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867003 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477768 17 C 7.054003 4.644572 4.772095 3.903874 4.682842 18 C 6.703063 4.263566 4.238171 3.656465 4.325925 19 C 10.730322 8.835646 8.880665 8.881278 9.192113 20 C 7.544538 5.242686 5.249536 4.912653 5.438129 21 C 8.531855 6.310365 6.508819 6.131027 6.724966 22 C 9.485895 7.381377 7.567703 7.321289 7.829311 23 C 9.564047 7.548440 7.584622 7.508221 7.869323 24 C 8.698103 6.686296 6.540810 6.558143 6.809204 25 C 7.652295 5.486146 5.286632 5.199985 5.509006 26 C 3.290225 2.527702 1.516850 2.516212 3.004202 27 C 4.024038 3.636015 2.525889 3.554997 3.567797 28 C 4.604437 4.771119 3.793533 4.696151 4.571905 29 C 4.615521 5.106207 4.334308 5.072640 5.081040 30 C 3.981936 4.383947 3.832051 4.406895 4.702360 31 C 3.265969 3.081816 2.546878 3.134166 3.707931 32 H 3.123256 4.454303 5.118623 6.635642 7.563240 33 H 1.077240 2.824274 3.703218 4.709219 5.898720 34 H 4.706192 2.637007 1.919494 2.478743 3.008487 35 H 4.633977 2.753437 2.157452 1.089591 2.153817 36 H 7.918480 5.584720 5.821823 4.936868 5.688530 37 H 8.708482 6.490294 6.815694 6.306892 7.008869 38 H 10.312405 8.254317 8.534751 8.253612 8.805085 39 H 9.001216 7.130242 6.869232 7.025201 7.145071 40 H 7.109507 4.979113 4.551642 4.566327 4.737923 41 H 4.533118 3.895092 2.722534 3.780233 3.653967 42 H 5.438907 6.153212 5.413662 6.115908 6.037264 43 H 4.436856 5.042090 4.676264 5.095518 5.453601 44 H 2.638821 1.086271 2.183353 2.663775 4.134489 45 H 3.272224 1.087342 2.157241 2.846667 4.213363 46 H 6.184327 4.175263 2.772265 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818612 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734458 27 C 4.827997 7.187675 6.529842 10.533346 7.362477 28 C 6.071486 8.466738 7.874486 11.876150 8.738685 29 C 6.522988 8.911738 8.507678 12.897963 9.517527 30 C 5.829317 8.135358 7.910535 12.681643 9.046932 31 C 4.500261 6.782290 6.560242 11.425893 7.714580 32 H 7.059788 8.502692 7.734098 10.106490 8.040391 33 H 5.473848 7.181853 7.017179 11.439861 8.010389 34 H 2.469332 4.213052 3.202400 7.087678 3.801854 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718321 2.721996 4.570514 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619404 2.667718 3.397246 40 H 3.756442 4.032818 2.677115 4.580161 2.144446 41 H 4.847723 7.102202 6.268086 9.800301 6.919752 42 H 7.580171 9.971500 9.579678 13.920240 10.585968 43 H 6.474828 8.685093 8.601758 13.554558 9.808968 44 H 3.044481 4.662471 4.599506 9.535002 5.743888 45 H 2.632087 3.930143 3.455483 7.854076 4.314703 46 H 2.745148 4.782146 4.140263 8.473057 5.014227 47 H 2.699053 4.526413 4.395797 9.382490 5.560953 48 H 3.427902 5.713560 5.374887 10.150473 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.999000 7.884254 6.673724 27 C 8.706276 9.618473 9.368538 8.137975 7.045784 28 C 10.083272 10.999944 10.732040 9.483126 8.411859 29 C 10.820287 11.833699 11.693542 10.504167 9.355615 30 C 10.279736 11.387012 11.407198 10.315788 9.085072 31 C 8.923794 10.050475 10.126112 9.084359 7.825470 32 H 8.968574 9.532302 9.245818 8.346877 7.705913 33 H 8.978013 10.028304 10.214287 9.379847 8.252107 34 H 5.148614 6.027083 5.843525 4.702642 3.516910 35 H 6.802563 8.064265 8.377794 7.511425 6.139610 36 H 2.909715 4.235069 5.267346 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086422 8.704382 7.417402 6.422621 42 H 11.894833 12.899578 12.733646 11.524862 10.396038 43 H 10.990778 12.148261 12.253188 11.211723 9.951174 44 H 6.708179 7.877789 8.206351 7.444979 6.197168 45 H 5.311055 6.356372 6.568021 5.796255 4.630527 46 H 6.362419 7.338233 7.212561 6.061857 4.842142 47 H 6.749065 7.894649 8.044979 7.085642 5.785043 48 H 7.780547 8.868214 8.852697 7.736783 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137132 5.136043 5.710485 6.256679 6.252359 33 H 3.395641 4.310076 4.739975 4.451010 3.559697 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950069 4.039188 36 H 7.234965 8.256363 9.528701 9.938639 9.113833 37 H 8.326456 9.154177 10.513565 11.136003 10.473271 38 H 10.034369 10.646037 12.028423 12.830130 12.335310 39 H 8.099988 8.171433 9.468235 10.583390 10.535064 40 H 5.844678 6.096447 7.444647 8.443676 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198103 5.176685 5.237492 4.263848 45 H 3.443717 4.433328 5.668801 6.124722 5.451711 46 H 3.360038 3.611562 4.716421 5.485150 5.324308 47 H 3.995878 4.610888 5.522434 5.912917 5.448100 48 H 2.664135 3.038784 3.795157 4.214827 3.949799 31 32 33 34 35 31 C 0.000000 32 H 5.715433 0.000000 33 H 2.933254 4.152842 0.000000 34 H 4.416138 5.390211 5.247595 0.000000 35 H 2.804533 7.004069 4.398966 3.488094 0.000000 36 H 7.763943 9.350259 8.015661 5.249464 5.199872 37 H 9.099222 9.417997 9.050827 5.696296 6.829034 38 H 10.984214 10.354135 10.832758 7.057168 8.936680 39 H 9.376425 8.350460 9.752205 4.963184 8.037912 40 H 7.066498 7.169756 7.724103 2.689786 5.584949 41 H 3.358345 5.063939 5.009542 3.154515 4.414018 42 H 3.376744 6.940016 5.224805 6.904382 5.947381 43 H 2.129402 6.930901 3.786189 6.532395 4.530778 44 H 2.972307 5.153516 2.540646 3.533887 2.451024 45 H 4.130951 4.682944 3.704681 2.395971 3.255687 46 H 4.353306 7.438580 6.392960 2.552154 3.054041 47 H 4.500928 8.579366 6.691769 3.836274 2.508405 48 H 3.199530 7.594394 5.775797 3.651986 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263292 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175457 8.844514 10.137679 7.346904 5.421272 42 H 10.993848 12.213998 13.900785 11.565361 9.465184 43 H 9.610826 11.099777 13.062894 11.484735 9.181676 44 H 5.522419 6.720076 8.685365 7.982335 5.776435 45 H 4.826689 5.504154 7.207123 6.317744 4.271520 46 H 5.799773 6.801712 8.358183 6.287585 3.971234 47 H 5.429601 6.936224 8.818142 7.500436 5.133896 48 H 6.718159 8.072204 9.856827 7.990608 5.625315 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246955 4.715950 0.000000 45 H 4.478451 7.181605 6.118475 1.767023 0.000000 46 H 3.371167 6.436787 6.187898 4.651746 4.332314 47 H 4.719872 6.816326 6.074712 4.766475 4.906614 48 H 3.315582 5.103886 4.705182 4.427659 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839629108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441098351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000030 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3400 3324. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 456. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000164 0.000005869 0.000002269 2 9 0.000002965 0.000004448 0.000002041 3 9 -0.000002871 -0.000002582 -0.000001366 4 8 -0.000001113 -0.000001280 -0.000000682 5 7 0.000005252 -0.000001094 -0.000000056 6 7 0.000004822 -0.000003909 -0.000000860 7 7 0.000007368 -0.000002976 -0.000000173 8 7 -0.000001522 0.000001354 0.000000389 9 7 -0.000003720 -0.000007597 -0.000003405 10 6 0.000006392 -0.000005235 -0.000001320 11 6 0.000006558 -0.000000983 0.000000323 12 6 0.000003224 0.000000492 0.000000622 13 6 0.000000296 0.000000635 0.000000272 14 6 -0.000001148 0.000003349 0.000001221 15 6 -0.000004223 0.000003483 0.000000894 16 6 -0.000001019 0.000003242 0.000001177 17 6 -0.000000268 0.000004178 0.000001580 18 6 -0.000001058 0.000001777 0.000000571 19 6 -0.000003256 -0.000006012 -0.000002758 20 6 -0.000001645 -0.000000211 -0.000000262 21 6 -0.000000868 0.000000016 -0.000000093 22 6 -0.000001330 -0.000001893 -0.000000928 23 6 -0.000002715 -0.000004061 -0.000001909 24 6 -0.000003518 -0.000004320 -0.000002016 25 6 -0.000002966 -0.000002389 -0.000001279 26 6 0.000000195 0.000000854 0.000000341 27 6 -0.000001316 -0.000000943 -0.000000541 28 6 -0.000001485 -0.000000847 -0.000000374 29 6 -0.000000088 0.000000995 0.000000320 30 6 0.000001370 0.000002796 0.000001206 31 6 0.000001391 0.000002717 0.000001239 32 1 0.000006834 -0.000006911 -0.000001939 33 1 0.000007106 0.000000890 0.000001185 34 1 -0.000001400 -0.000001272 -0.000000585 35 1 -0.000000142 0.000004910 0.000001895 36 1 0.000000159 0.000005098 0.000002016 37 1 0.000000206 0.000001674 0.000000684 38 1 -0.000000763 -0.000001679 -0.000000730 39 1 -0.000004563 -0.000005980 -0.000002870 40 1 -0.000003608 -0.000002582 -0.000001424 41 1 -0.000002439 -0.000002362 -0.000001236 42 1 -0.000000265 0.000001012 0.000000361 43 1 0.000002461 0.000004232 0.000001940 44 1 0.000004143 0.000002418 0.000001393 45 1 0.000003246 0.000000115 0.000000434 46 1 -0.000005235 0.000001802 0.000000108 47 1 -0.000005185 0.000005177 0.000001429 48 1 -0.000004425 0.000003586 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007597 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000054 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= -1.03D-10 DEPred=-3.52D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00240 0.00313 0.00351 0.00700 Eigenvalues --- 0.00845 0.01143 0.01343 0.01687 0.01780 Eigenvalues --- 0.01836 0.01898 0.01951 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02281 0.02283 Eigenvalues --- 0.02298 0.02314 0.02316 0.02325 0.02554 Eigenvalues --- 0.02596 0.02679 0.03384 0.03852 0.04714 Eigenvalues --- 0.04845 0.04987 0.05398 0.05458 0.05605 Eigenvalues --- 0.05697 0.05969 0.05999 0.06575 0.07032 Eigenvalues --- 0.07560 0.08347 0.08473 0.09617 0.12756 Eigenvalues --- 0.15131 0.15592 0.15806 0.15895 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16035 0.16077 0.16169 0.16459 0.17053 Eigenvalues --- 0.19208 0.19504 0.20825 0.22059 0.22269 Eigenvalues --- 0.22837 0.22929 0.23104 0.23629 0.24038 Eigenvalues --- 0.24224 0.24648 0.24966 0.25005 0.25082 Eigenvalues --- 0.25190 0.25731 0.25847 0.26358 0.26486 Eigenvalues --- 0.29568 0.30080 0.30511 0.31462 0.32686 Eigenvalues --- 0.33823 0.34206 0.34841 0.34960 0.35002 Eigenvalues --- 0.35084 0.35169 0.35399 0.35852 0.35950 Eigenvalues --- 0.35988 0.36002 0.36036 0.36098 0.36183 Eigenvalues --- 0.36415 0.36496 0.36638 0.37259 0.38563 Eigenvalues --- 0.39181 0.40183 0.41385 0.42411 0.42922 Eigenvalues --- 0.43279 0.43964 0.46123 0.46370 0.46997 Eigenvalues --- 0.47216 0.47418 0.47641 0.47982 0.48356 Eigenvalues --- 0.48845 0.49490 0.50582 0.52244 0.52904 Eigenvalues --- 0.53577 0.54021 0.54603 0.55842 0.60205 Eigenvalues --- 0.63720 0.67448 1.29121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.05348965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51944 0.48056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 0.00000 -0.00000 0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 0.00000 2.05478 R21 2.94832 0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 -0.00000 0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 -0.00000 0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 -0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 0.00000 1.89601 A20 1.89837 0.00000 -0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 0.00000 1.91348 A22 1.92780 0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 -0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 -0.00000 0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 -0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 -0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 -0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 -0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 -0.00000 0.00000 2.10375 A67 2.13462 0.00000 -0.00000 0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 -0.00000 0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 0.00000 2.09047 A71 2.10334 -0.00000 -0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 -0.00000 0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 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D116 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 -0.00000 0.00000 -0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.644312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902689 8.103416 6.707359 2 9 0 -1.697001 11.031341 3.033318 3 9 0 2.321682 9.168300 -0.073676 4 8 0 1.177105 8.315083 4.493232 5 7 0 1.079501 11.286950 4.980478 6 7 0 2.365775 11.070347 5.323361 7 7 0 2.157526 13.025852 4.211451 8 7 0 -0.480710 7.326356 6.511798 9 7 0 3.577543 4.015316 12.028163 10 6 0 2.968081 12.140449 4.841981 11 6 0 0.976245 12.449066 4.316289 12 6 0 0.046935 10.313919 5.241100 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258353 8.319585 4.396130 15 6 0 -1.263081 7.089967 3.487264 16 6 0 -1.428188 7.895642 5.824561 17 6 0 -2.170584 7.374873 8.072484 18 6 0 -0.877308 7.027776 7.795508 19 6 0 2.820984 4.525304 11.312745 20 6 0 0.069021 6.385150 8.712403 21 6 0 -0.209779 6.269741 10.078395 22 6 0 0.686052 5.658909 10.933819 23 6 0 1.889905 5.153180 10.432334 24 6 0 2.181786 5.265543 9.070263 25 6 0 1.276010 5.876120 8.223184 26 6 0 0.193142 9.629453 2.812232 27 6 0 1.221572 9.170871 1.995445 28 6 0 1.318251 9.627102 0.694057 29 6 0 0.425106 10.532917 0.153629 30 6 0 -0.603145 11.000365 0.960310 31 6 0 -0.697121 10.542551 2.259206 32 1 0 4.028940 12.289693 4.956902 33 1 0 0.036009 12.825310 3.949077 34 1 0 0.990442 7.853037 5.328557 35 1 0 -2.085186 8.975602 4.125579 36 1 0 -2.727379 7.232333 8.982251 37 1 0 -1.128328 6.670734 10.482285 38 1 0 0.463860 5.576398 11.987641 39 1 0 3.111359 4.873647 8.683856 40 1 0 1.495457 5.957858 7.169239 41 1 0 1.937464 8.463529 2.382131 42 1 0 0.535747 10.864241 -0.867926 43 1 0 -1.327370 11.713815 0.596294 44 1 0 -0.907529 10.831619 5.209936 45 1 0 0.199414 9.921299 6.243553 46 1 0 -0.412939 6.452164 3.721830 47 1 0 -2.178835 6.518876 3.627762 48 1 0 -1.198182 7.387803 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646706 4.215435 4.784839 0.000000 5 N 5.382828 3.400843 5.619268 3.013127 0.000000 6 N 6.202809 4.663901 5.722564 3.113444 1.348698 7 N 7.487704 4.497049 5.768013 4.819955 2.185708 8 N 2.551088 5.225524 7.390171 2.792944 4.523882 9 N 9.328286 12.567922 13.213059 9.001404 10.430088 10 C 7.364999 5.124878 5.780588 4.238237 2.077108 11 C 6.296667 3.286671 5.643175 4.142641 1.342506 12 C 3.966928 2.903500 5.893536 2.414940 1.442534 13 C 3.993456 2.855920 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437397 3.822601 15 C 3.752919 3.991088 5.463542 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301389 17 C 1.711817 6.243976 9.474004 4.990196 5.952134 18 C 2.538353 6.275260 8.760105 4.096681 5.467546 19 C 8.171468 11.458168 12.306799 7.973113 9.426040 20 C 3.975386 7.547048 9.487654 4.770104 6.243074 21 C 4.688071 8.632368 10.857002 6.107448 7.267970 22 C 6.059508 9.846821 11.668593 6.984093 8.201946 23 C 6.748947 10.107627 11.255393 6.765992 8.246370 24 C 6.284005 9.205115 9.942973 5.590912 7.361978 25 C 4.971931 7.896190 8.987200 4.457675 6.311168 26 C 5.204323 2.363644 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640699 3.661748 28 C 7.503183 4.066421 1.344167 4.021821 4.602772 29 C 7.741322 3.611699 2.347519 4.931170 4.929023 30 C 6.834382 2.344107 3.602805 4.781377 4.367514 31 C 5.531725 1.355701 4.055130 3.669497 3.334042 32 H 8.284714 6.170091 6.161537 4.913805 3.115324 33 H 6.208087 2.657116 5.897505 4.684053 2.125844 34 H 4.137663 4.753114 5.717188 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133298 10.547549 6.047200 6.851747 37 H 4.410329 8.650167 11.382826 6.624776 7.513577 38 H 6.752840 10.705402 12.721188 8.010947 9.060339 39 H 7.106808 9.641894 9.785807 5.757270 7.679448 40 H 4.915327 7.282710 7.965514 3.580345 5.776064 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498088 2.587781 5.970893 5.888819 43 H 7.270607 2.557632 4.499343 5.745425 5.019593 44 H 3.696759 2.323967 6.411785 3.345492 2.051405 45 H 3.625307 3.890269 6.706595 2.568936 2.057891 46 H 4.223609 4.805386 5.409382 2.567833 5.214090 47 H 3.538170 4.576884 6.401152 3.903554 5.931368 48 H 4.648461 3.724714 4.678646 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688508 0.000000 9 N 9.807967 12.012792 7.606752 0.000000 10 C 1.318946 1.355915 6.152881 10.864181 0.000000 11 C 2.201330 1.318749 5.760654 11.720404 2.083028 12 C 2.440485 3.587388 3.289167 9.909683 3.468228 13 C 3.197761 4.419906 2.953628 9.960091 4.223812 14 C 4.643356 5.818185 2.463186 10.008025 5.714939 15 C 5.690630 6.889102 3.133016 10.287471 6.726467 16 C 4.972334 6.463631 1.301575 8.865605 6.189591 17 C 6.464732 8.097757 2.300820 7.744352 7.717042 18 C 5.742079 7.617913 1.376355 6.843681 7.046259 19 C 8.883553 11.096299 6.464996 1.159436 9.994141 20 C 6.221876 8.289712 2.455755 5.377741 7.517192 21 C 7.231158 9.255820 3.729672 4.819526 8.484341 22 C 7.973855 10.081037 4.867852 3.501386 9.183055 23 C 7.832045 10.037428 5.070810 2.586411 9.013126 24 C 6.911503 9.155929 4.228662 3.501481 8.109314 25 C 6.047855 8.245589 2.849227 4.820530 7.316929 26 C 3.619708 4.165591 4.409662 11.309557 4.257379 27 C 3.999029 4.543959 5.166956 11.523271 4.468944 28 C 4.960919 4.962655 6.509670 12.847509 5.122903 29 C 5.548077 5.067733 7.178359 13.907607 5.570595 30 C 5.277840 4.721633 6.658254 13.739229 5.396371 31 C 4.364509 4.257587 5.336224 12.502402 4.760012 32 H 2.094568 2.144718 6.883993 10.893659 1.077452 33 H 3.224338 2.147066 6.088763 12.467160 3.140598 34 H 3.498950 5.419227 1.960036 8.142844 4.746548 35 H 5.062973 5.866217 3.314876 10.914292 6.005414 36 H 7.352417 8.954758 3.340584 7.705765 8.583105 37 H 7.627571 9.513554 4.076030 5.620160 8.860664 38 H 8.843832 10.901008 5.825755 3.483337 10.020895 39 H 7.088577 9.347227 4.861747 3.484027 8.221128 40 H 5.504749 7.690473 2.492037 5.631846 6.768248 41 H 3.953452 4.920328 4.918828 10.748134 4.542332 42 H 6.459374 5.753503 8.246826 14.915408 6.336245 43 H 6.033120 5.189924 7.413489 14.629173 6.054650 44 H 3.283957 3.899512 3.763494 10.633253 4.107162 45 H 2.619196 4.195461 2.695970 8.930515 3.815043 46 H 5.622612 7.075337 2.924504 9.531911 6.711380 47 H 6.651648 7.841266 3.442864 10.486679 7.717977 48 H 5.879068 6.795459 4.132719 11.228091 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503747 1.499663 2.477768 17 C 7.054003 4.644579 4.772099 3.903873 4.682838 18 C 6.703059 4.263562 4.238172 3.656466 4.325928 19 C 10.730306 8.835626 8.880661 8.881280 9.192129 20 C 7.544530 5.242676 5.249535 4.912655 5.438137 21 C 8.531856 6.310365 6.508822 6.131028 6.724970 22 C 9.485892 7.381371 7.567705 7.321291 7.829318 23 C 9.564033 7.548422 7.584618 7.508223 7.869337 24 C 8.698080 6.686268 6.540800 6.558145 6.809222 25 C 7.652274 5.486120 5.286622 5.199987 5.509024 26 C 3.290237 2.527701 1.516850 2.516212 3.004204 27 C 4.024061 3.636015 2.525889 3.554997 3.567798 28 C 4.604457 4.771118 3.793533 4.696151 4.571908 29 C 4.615530 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832050 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118615 6.635638 7.563231 33 H 1.077240 2.824274 3.703235 4.709223 5.898734 34 H 4.706206 2.637005 1.919493 2.478744 3.008489 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918480 5.584729 5.821827 4.936867 5.688525 37 H 8.708493 6.490305 6.815703 6.306894 7.008868 38 H 10.312407 8.254316 8.534756 8.253614 8.805090 39 H 9.001185 7.130205 6.869218 7.025203 7.145094 40 H 7.109478 4.979076 4.551626 4.566329 4.737947 41 H 4.533147 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153210 5.413662 6.115910 6.037269 43 H 4.436846 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257515 6.734458 27 C 4.827998 7.187679 6.529846 10.533351 7.362481 28 C 6.071488 8.466740 7.874490 11.876156 8.738690 29 C 6.522989 8.911740 8.507679 12.897965 9.517529 30 C 5.829317 8.135359 7.910535 12.681640 9.046930 31 C 4.500261 6.782291 6.560240 11.425887 7.714577 32 H 7.059799 8.502729 7.734127 10.106515 8.040421 33 H 5.473841 7.181838 7.017163 11.439833 8.010369 34 H 2.469334 4.213059 3.202404 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144447 41 H 4.847725 7.102207 6.268092 9.800311 6.919759 42 H 7.580172 9.971502 9.579681 13.920243 10.585971 43 H 6.474828 8.685093 8.601756 13.554552 9.808965 44 H 3.044472 4.662465 4.599491 9.534972 5.743867 45 H 2.632095 3.930160 3.455483 7.854050 4.314692 46 H 2.745149 4.782143 4.140268 8.473077 5.014238 47 H 2.699052 4.526406 4.395801 9.382510 5.560963 48 H 3.427902 5.713556 5.374890 10.150489 6.474977 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998999 7.884249 6.673718 27 C 8.706285 9.618482 9.368543 8.137976 7.045784 28 C 10.083281 10.999953 10.732046 9.483129 8.411861 29 C 10.820292 11.833704 11.693544 10.504167 9.355614 30 C 10.279738 11.387013 11.407195 10.315782 9.085067 31 C 8.923795 10.050475 10.126107 9.084351 7.825462 32 H 8.968626 9.532352 9.245845 8.346880 7.705916 33 H 8.977997 10.028284 10.214261 9.379818 8.252080 34 H 5.148623 6.027090 5.843526 4.702637 3.516904 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909713 4.235067 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285881 9.086435 8.704392 7.417407 6.422624 42 H 11.894838 12.899584 12.733650 11.524863 10.396038 43 H 10.990778 12.148259 12.253183 11.211715 9.951167 44 H 6.708165 7.877770 8.206324 7.444944 6.197135 45 H 5.311057 6.356365 6.567998 5.796219 4.630493 46 H 6.362426 7.338244 7.212580 6.061881 4.842165 47 H 6.749068 7.894656 8.044997 7.085668 5.785067 48 H 7.780551 8.868221 8.852711 7.736802 6.467260 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710435 6.256621 6.252305 33 H 3.395675 4.310123 4.740025 4.451054 3.559729 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234968 8.256367 9.528704 9.938640 9.113833 37 H 8.326465 9.154188 10.513576 11.136011 10.473277 38 H 10.034374 10.646048 12.028434 12.830137 12.335312 39 H 8.099979 8.171430 9.468235 10.583386 10.535055 40 H 5.844668 6.096442 7.444645 8.443672 8.269329 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360040 3.611565 4.716425 5.485155 5.324313 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715393 0.000000 33 H 2.933280 4.152841 0.000000 34 H 4.416138 5.390223 5.247609 0.000000 35 H 2.804533 7.004058 4.398962 3.488094 0.000000 36 H 7.763944 9.350303 8.015643 5.249471 5.199871 37 H 9.099227 9.418066 9.050817 5.696309 6.829034 38 H 10.984216 10.354197 10.832741 7.057178 8.936680 39 H 9.376413 8.350442 9.752172 4.963173 8.037911 40 H 7.066486 7.169735 7.724074 2.689768 5.584949 41 H 3.358345 5.063916 5.009589 3.154517 4.414017 42 H 3.376745 6.939952 5.224849 6.904383 5.947381 43 H 2.129402 6.930844 3.786209 6.532395 4.530778 44 H 2.972312 5.153516 2.540636 3.533881 2.451021 45 H 4.130950 4.682951 3.704673 2.395965 3.255696 46 H 4.353309 7.438577 6.392979 2.552155 3.054041 47 H 4.500932 8.579360 6.691777 3.836276 2.508405 48 H 3.199534 7.594376 5.775819 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175462 8.844528 10.137694 7.346906 5.421269 42 H 10.993850 12.214006 13.900793 11.565359 9.465181 43 H 9.610826 11.099780 13.062893 11.484724 9.181667 44 H 5.522415 6.720073 8.685352 7.982294 5.776396 45 H 4.826709 5.504172 7.207124 6.317697 4.271473 46 H 5.799769 6.801713 8.358191 6.287614 3.971264 47 H 5.429592 6.936218 8.818145 7.500469 5.133929 48 H 6.718154 8.072203 9.856832 7.990631 5.625336 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371168 6.436792 6.187903 4.651742 4.332316 47 H 4.719872 6.816331 6.074717 4.766471 4.906619 48 H 3.315581 5.103892 4.705189 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841839150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443308332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000010 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1714. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2382 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2048 341. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000123 0.000005904 0.000002324 2 9 0.000002977 0.000004403 0.000002051 3 9 -0.000002878 -0.000002580 -0.000001352 4 8 -0.000001128 -0.000001409 -0.000000652 5 7 0.000004831 -0.000001468 0.000000102 6 7 0.000004659 -0.000003779 -0.000000951 7 7 0.000007820 -0.000003203 -0.000000372 8 7 -0.000001513 0.000001324 0.000000349 9 7 -0.000003710 -0.000007618 -0.000003421 10 6 0.000006437 -0.000004785 -0.000001214 11 6 0.000006645 -0.000001047 0.000000411 12 6 0.000003274 0.000000627 0.000000596 13 6 0.000000270 0.000000862 0.000000336 14 6 -0.000001179 0.000003269 0.000001140 15 6 -0.000004206 0.000003474 0.000000879 16 6 -0.000000917 0.000003254 0.000001178 17 6 -0.000000222 0.000004199 0.000001624 18 6 -0.000001124 0.000001794 0.000000572 19 6 -0.000003203 -0.000006055 -0.000002675 20 6 -0.000001653 -0.000000199 -0.000000280 21 6 -0.000000840 0.000000022 -0.000000088 22 6 -0.000001404 -0.000001848 -0.000000887 23 6 -0.000002755 -0.000004038 -0.000001892 24 6 -0.000003529 -0.000004309 -0.000002139 25 6 -0.000002995 -0.000002397 -0.000001290 26 6 0.000000083 0.000000883 0.000000341 27 6 -0.000001361 -0.000000926 -0.000000498 28 6 -0.000001478 -0.000000801 -0.000000513 29 6 -0.000000122 0.000000989 0.000000369 30 6 0.000001369 0.000002752 0.000001277 31 6 0.000001509 0.000002628 0.000001207 32 1 0.000006774 -0.000006930 -0.000001925 33 1 0.000007036 0.000000913 0.000001136 34 1 -0.000001364 -0.000001216 -0.000000649 35 1 -0.000000135 0.000004899 0.000001907 36 1 0.000000170 0.000005066 0.000001996 37 1 0.000000213 0.000001699 0.000000688 38 1 -0.000000746 -0.000001673 -0.000000743 39 1 -0.000004544 -0.000006012 -0.000002873 40 1 -0.000003618 -0.000002594 -0.000001421 41 1 -0.000002394 -0.000002385 -0.000001205 42 1 -0.000000256 0.000000999 0.000000370 43 1 0.000002448 0.000004235 0.000001931 44 1 0.000004231 0.000002407 0.000001436 45 1 0.000003249 0.000000092 0.000000385 46 1 -0.000005248 0.000001808 0.000000102 47 1 -0.000005185 0.000005190 0.000001433 48 1 -0.000004413 0.000003579 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007820 RMS 0.000002882 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 0.000000024 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= -2.77D-11 DEPred=-2.64D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00234 0.00294 0.00345 0.00696 Eigenvalues --- 0.00844 0.01134 0.01333 0.01685 0.01774 Eigenvalues --- 0.01831 0.01889 0.01949 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02281 0.02282 Eigenvalues --- 0.02298 0.02314 0.02316 0.02325 0.02547 Eigenvalues --- 0.02594 0.02665 0.03382 0.03824 0.04714 Eigenvalues --- 0.04841 0.04973 0.05388 0.05451 0.05604 Eigenvalues --- 0.05697 0.05946 0.05977 0.06569 0.06905 Eigenvalues --- 0.07557 0.08315 0.08445 0.09613 0.12742 Eigenvalues --- 0.15117 0.15539 0.15794 0.15894 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16034 0.16076 0.16169 0.16449 0.17064 Eigenvalues --- 0.19193 0.19503 0.20830 0.22057 0.22243 Eigenvalues --- 0.22816 0.22892 0.23096 0.23622 0.24034 Eigenvalues --- 0.24212 0.24641 0.24968 0.25004 0.25064 Eigenvalues --- 0.25195 0.25728 0.25841 0.26365 0.26427 Eigenvalues --- 0.29521 0.30086 0.30493 0.31421 0.32679 Eigenvalues --- 0.33809 0.34215 0.34824 0.34953 0.35000 Eigenvalues --- 0.35079 0.35152 0.35394 0.35850 0.35950 Eigenvalues --- 0.35988 0.36004 0.36036 0.36092 0.36177 Eigenvalues --- 0.36410 0.36496 0.36633 0.37260 0.38534 Eigenvalues --- 0.39170 0.40218 0.41371 0.42415 0.42914 Eigenvalues --- 0.43250 0.43959 0.46119 0.46368 0.46979 Eigenvalues --- 0.47204 0.47399 0.47634 0.47980 0.48343 Eigenvalues --- 0.48846 0.49488 0.50582 0.52218 0.52831 Eigenvalues --- 0.53517 0.53996 0.54617 0.55815 0.60174 Eigenvalues --- 0.63673 0.67493 1.29080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.08058754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19989054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.739803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103433 6.707366 2 9 0 -1.697013 11.031331 3.033304 3 9 0 2.321693 9.168303 -0.073668 4 8 0 1.177106 8.315098 4.493240 5 7 0 1.079489 11.286959 4.980483 6 7 0 2.365756 11.070365 5.323399 7 7 0 2.157527 13.025852 4.211454 8 7 0 -0.480709 7.326354 6.511796 9 7 0 3.577540 4.015289 12.028147 10 6 0 2.968070 12.140462 4.842017 11 6 0 0.976245 12.449064 4.316274 12 6 0 0.046920 10.313929 5.241097 13 6 0 0.063431 9.133618 4.239871 14 6 0 -1.258352 8.319584 4.396129 15 6 0 -1.263069 7.089963 3.487267 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170576 7.374891 8.072490 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820983 4.525284 11.312732 20 6 0 0.069025 6.385151 8.712401 21 6 0 -0.209761 6.269765 10.078398 22 6 0 0.686069 5.658927 10.933819 23 6 0 1.889906 5.153167 10.432325 24 6 0 2.181772 5.265508 9.070249 25 6 0 1.275998 5.876092 8.223173 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221576 9.170876 1.995450 28 6 0 1.318257 9.627102 0.694060 29 6 0 0.425107 10.532908 0.153625 30 6 0 -0.603150 11.000352 0.960300 31 6 0 -0.697127 10.542544 2.259198 32 1 0 4.028926 12.289710 4.956960 33 1 0 0.036017 12.825299 3.949034 34 1 0 0.990443 7.853050 5.328564 35 1 0 -2.085189 8.975595 4.125575 36 1 0 -2.727368 7.232356 8.982260 37 1 0 -1.128297 6.670783 10.482294 38 1 0 0.463889 5.576433 11.987644 39 1 0 3.111333 4.873588 8.683836 40 1 0 1.495433 5.957813 7.169225 41 1 0 1.937472 8.463541 2.382142 42 1 0 0.535749 10.864227 -0.867932 43 1 0 -1.327379 11.713796 0.596278 44 1 0 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6.243975 9.474001 4.990190 5.952118 18 C 2.538353 6.275263 8.760101 4.096677 5.467540 19 C 8.171468 11.458180 12.306788 7.973111 9.426051 20 C 3.975386 7.547054 9.487647 4.770101 6.243073 21 C 4.688072 8.632368 10.856990 6.107436 7.267953 22 C 6.059509 9.846825 11.668580 6.984084 8.201935 23 C 6.748947 10.107636 11.255383 6.765990 8.246378 24 C 6.284004 9.205129 9.942968 5.590919 7.362003 25 C 4.971930 7.896204 8.987197 4.457683 6.311192 26 C 5.204318 2.363644 3.615496 2.349790 2.869539 27 C 6.352251 3.613391 2.343398 2.640698 3.661751 28 C 7.503182 4.066421 1.344167 4.021821 4.602778 29 C 7.741321 3.611699 2.347519 4.931170 4.929033 30 C 6.834380 2.344107 3.602805 4.781377 4.367527 31 C 5.531721 1.355701 4.055129 3.669497 3.334053 32 H 8.284686 6.170117 6.161578 4.913802 3.115324 33 H 6.208088 2.657117 5.897463 4.684032 2.125843 34 H 4.137657 4.753116 5.717187 0.972676 3.452654 35 H 2.845102 2.360039 6.090269 3.348731 4.011041 36 H 2.442264 7.133297 10.547546 6.047193 6.851728 37 H 4.410330 8.650161 11.382811 6.624759 7.513543 38 H 6.752841 10.705401 12.721172 8.010934 9.060318 39 H 7.106807 9.641914 9.785805 5.757284 7.679488 40 H 4.915324 7.282729 7.965516 3.580366 5.776105 41 H 6.501102 4.497448 2.583663 2.248761 3.931819 42 H 8.765268 4.498087 2.587781 5.970893 5.888830 43 H 7.270605 2.557632 4.499343 5.745425 5.019608 44 H 3.696750 2.323964 6.411781 3.345492 2.051406 45 H 3.625280 3.890268 6.706599 2.568939 2.057890 46 H 4.223618 4.805384 5.409381 2.567835 5.214088 47 H 3.538187 4.576883 6.401151 3.903555 5.931368 48 H 4.648471 3.724711 4.678646 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688508 0.000000 9 N 9.807964 12.012800 7.606751 0.000000 10 C 1.318946 1.355915 6.152875 10.864177 0.000000 11 C 2.201330 1.318749 5.760659 11.720422 2.083028 12 C 2.440485 3.587388 3.289175 9.909702 3.468227 13 C 3.197769 4.419902 2.953631 9.960095 4.223816 14 C 4.643359 5.818186 2.463185 10.008022 5.714942 15 C 5.690638 6.889100 3.133008 10.287455 6.726472 16 C 4.972325 6.463628 1.301575 8.865604 6.189583 17 C 6.464699 8.097743 2.300820 7.744351 7.717014 18 C 5.742059 7.617906 1.376355 6.843681 7.046240 19 C 8.883549 11.096305 6.464995 1.159436 9.994135 20 C 6.221859 8.289709 2.455755 5.377741 7.517176 21 C 7.231118 9.255798 3.729671 4.819526 8.484302 22 C 7.973821 10.081020 4.867851 3.501386 9.183021 23 C 7.832036 10.037431 5.070809 2.586411 9.013116 24 C 6.911520 9.155950 4.228661 3.501481 8.109328 25 C 6.047870 8.245608 2.849227 4.820530 7.316943 26 C 3.619730 4.165592 4.409663 11.309559 4.257396 27 C 3.999056 4.543953 5.166955 11.523265 4.468962 28 C 4.960952 4.962654 6.509668 12.847503 5.122930 29 C 5.548112 5.067743 7.178359 13.907604 5.570629 30 C 5.277873 4.721651 6.658255 13.739232 5.396405 31 C 4.364536 4.257601 5.336226 12.502408 4.760038 32 H 2.094568 2.144718 6.883984 10.893644 1.077452 33 H 3.224338 2.147066 6.088772 12.467186 3.140598 34 H 3.498947 5.419215 1.960035 8.142843 4.746539 35 H 5.062978 5.866224 3.314876 10.914293 6.005422 36 H 7.352379 8.954740 3.340584 7.705765 8.583072 37 H 7.627511 9.513516 4.076027 5.620161 8.860606 38 H 8.843786 10.900981 5.825753 3.483337 10.020847 39 H 7.088615 9.347264 4.861747 3.484027 8.221164 40 H 5.504791 7.690510 2.492038 5.631846 6.768286 41 H 3.953474 4.920314 4.918825 10.748124 4.542341 42 H 6.459412 5.753515 8.246825 14.915404 6.336282 43 H 6.033152 5.189948 7.413491 14.629179 6.054686 44 H 3.283955 3.899515 3.763510 10.633280 4.107162 45 H 2.619188 4.195461 2.695978 8.930539 3.815038 46 H 5.622617 7.075330 2.924494 9.531891 6.711381 47 H 6.651653 7.841266 3.442856 10.486659 7.717980 48 H 5.879082 6.795459 4.132713 11.228074 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439659 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867005 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477768 17 C 7.053998 4.644569 4.772094 3.903874 4.682843 18 C 6.703060 4.263563 4.238171 3.656465 4.325926 19 C 10.730321 8.835643 8.880665 8.881278 9.192114 20 C 7.544536 5.242684 5.249535 4.912653 5.438130 21 C 8.531848 6.310359 6.508816 6.131026 6.724967 22 C 9.485888 7.381372 7.567701 7.321288 7.829313 23 C 9.564046 7.548437 7.584621 7.508221 7.869324 24 C 8.698107 6.686296 6.540810 6.558143 6.809204 25 C 7.652299 5.486147 5.286633 5.199986 5.509006 26 C 3.290228 2.527701 1.516850 2.516212 3.004203 27 C 4.024044 3.636015 2.525889 3.554997 3.567798 28 C 4.604442 4.771119 3.793533 4.696151 4.571907 29 C 4.615524 5.106207 4.334308 5.072640 5.081042 30 C 3.981936 4.383947 3.832051 4.406895 4.702361 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118621 6.635642 7.563239 33 H 1.077241 2.824274 3.703221 4.709220 5.898723 34 H 4.706196 2.637007 1.919494 2.478743 3.008487 35 H 4.633975 2.753437 2.157452 1.089591 2.153817 36 H 7.918473 5.584717 5.821821 4.936868 5.688531 37 H 8.708470 6.490285 6.815689 6.306891 7.008871 38 H 10.312395 8.254310 8.534748 8.253611 8.805087 39 H 9.001224 7.130244 6.869234 7.025202 7.145071 40 H 7.109516 4.979117 4.551646 4.566328 4.737922 41 H 4.533125 3.895092 2.722534 3.780233 3.653968 42 H 5.438909 6.153211 5.413662 6.115909 6.037266 43 H 4.436854 5.042090 4.676264 5.095518 5.453603 44 H 2.638819 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846668 4.213363 46 H 6.184330 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818615 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827998 7.187675 6.529842 10.533346 7.362477 28 C 6.071487 8.466738 7.874486 11.876150 8.738685 29 C 6.522989 8.911738 8.507678 12.897963 9.517527 30 C 5.829317 8.135358 7.910535 12.681642 9.046931 31 C 4.500261 6.782289 6.560241 11.425892 7.714579 32 H 7.059789 8.502694 7.734102 10.106498 8.040396 33 H 5.473846 7.181844 7.017173 11.439857 8.010384 34 H 2.469332 4.213052 3.202400 7.087678 3.801854 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825421 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847724 7.102203 6.268087 9.800301 6.919753 42 H 7.580172 9.971500 9.579679 13.920240 10.585968 43 H 6.474828 8.685092 8.601757 13.554557 9.808968 44 H 3.044478 4.662465 4.599502 9.534998 5.743883 45 H 2.632088 3.930141 3.455481 7.854072 4.314700 46 H 2.745148 4.782148 4.140264 8.473058 5.014228 47 H 2.699053 4.526415 4.395798 9.382492 5.560955 48 H 3.427902 5.713561 5.374887 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053633 8.999000 7.884255 6.673725 27 C 8.706275 9.618472 9.368538 8.137977 7.045786 28 C 10.083271 10.999943 10.732040 9.483128 8.411861 29 C 10.820285 11.833697 11.693542 10.504169 9.355616 30 C 10.279733 11.387010 11.407197 10.315789 9.085074 31 C 8.923792 10.050473 10.126111 9.084360 7.825471 32 H 8.968575 9.532305 9.245825 8.346889 7.705924 33 H 8.978003 10.028294 10.214282 9.379848 8.252109 34 H 5.148612 6.027081 5.843524 4.702643 3.516912 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289224 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086422 8.704383 7.417404 6.422623 42 H 11.894831 12.899577 12.733646 11.524864 10.396040 43 H 10.990775 12.148258 12.253187 11.211724 9.951175 44 H 6.708171 7.877781 8.206347 7.444978 6.197167 45 H 5.311049 6.356366 6.568018 5.796254 4.630528 46 H 6.362421 7.338235 7.212563 6.061857 4.842142 47 H 6.749068 7.894652 8.044981 7.085642 5.785042 48 H 7.780548 8.868215 8.852698 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137127 5.136037 5.710475 6.256667 6.252348 33 H 3.395649 4.310087 4.739986 4.451020 3.559704 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234964 8.256363 9.528701 9.938638 9.113832 37 H 8.326452 9.154174 10.513562 11.136000 10.473267 38 H 10.034366 10.646035 12.028421 12.830127 12.335306 39 H 8.099991 8.171436 9.468238 10.583393 10.535066 40 H 5.844682 6.096451 7.444651 8.443680 8.269341 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176686 5.237493 4.263849 45 H 3.443717 4.433328 5.668800 6.124722 5.451711 46 H 3.360039 3.611564 4.716423 5.485152 5.324310 47 H 3.995879 4.610890 5.522436 5.912919 5.448101 48 H 2.664136 3.038785 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715425 0.000000 33 H 2.933260 4.152841 0.000000 34 H 4.416138 5.390215 5.247598 0.000000 35 H 2.804533 7.004067 4.398965 3.488094 0.000000 36 H 7.763941 9.350260 8.015651 5.249464 5.199872 37 H 9.099218 9.417994 9.050811 5.696293 6.829033 38 H 10.984211 10.354134 10.832745 7.057166 8.936679 39 H 9.376428 8.350476 9.752211 4.963186 8.037913 40 H 7.066501 7.169772 7.724110 2.689790 5.584950 41 H 3.358345 5.063935 5.009553 3.154515 4.414018 42 H 3.376744 6.940003 5.224815 6.904382 5.947382 43 H 2.129402 6.930889 3.786194 6.532395 4.530778 44 H 2.972308 5.153516 2.540643 3.533886 2.451023 45 H 4.130951 4.682945 3.704679 2.395970 3.255689 46 H 4.353307 7.438581 6.392964 2.552153 3.054041 47 H 4.500930 8.579365 6.691771 3.836274 2.508405 48 H 3.199531 7.594392 5.775802 3.651986 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175457 8.844512 10.137678 7.346908 5.421276 42 H 10.993848 12.213994 13.900783 11.565364 9.465188 43 H 9.610825 11.099772 13.062890 11.484738 9.181679 44 H 5.522413 6.720065 8.685356 7.982336 5.776438 45 H 4.826687 5.504146 7.207116 6.317745 4.271524 46 H 5.799775 6.801715 8.358185 6.287584 3.971232 47 H 5.429604 6.936228 8.818146 7.500435 5.133894 48 H 6.718161 8.072205 9.856828 7.990608 5.625314 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371169 6.436789 6.187900 4.651745 4.332314 47 H 4.719873 6.816328 6.074713 4.766474 4.906614 48 H 3.315583 5.103889 4.705184 4.427659 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840490513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441959745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2193 1116. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000093 0.000005880 0.000002305 2 9 0.000002960 0.000004423 0.000002077 3 9 -0.000002910 -0.000002575 -0.000001327 4 8 -0.000001068 -0.000001359 -0.000000742 5 7 0.000005083 -0.000001185 0.000000001 6 7 0.000004934 -0.000003937 -0.000000985 7 7 0.000007535 -0.000003201 -0.000000332 8 7 -0.000001520 0.000001317 0.000000423 9 7 -0.000003764 -0.000007568 -0.000003459 10 6 0.000006344 -0.000004983 -0.000001143 11 6 0.000006536 -0.000000841 0.000000351 12 6 0.000003145 0.000000523 0.000000610 13 6 0.000000251 0.000000674 0.000000389 14 6 -0.000001163 0.000003288 0.000001146 15 6 -0.000004198 0.000003479 0.000000882 16 6 -0.000000902 0.000003292 0.000001219 17 6 -0.000000223 0.000004163 0.000001591 18 6 -0.000001051 0.000001814 0.000000550 19 6 -0.000002991 -0.000006196 -0.000002489 20 6 -0.000001653 -0.000000217 -0.000000275 21 6 -0.000000883 0.000000040 -0.000000173 22 6 -0.000001545 -0.000001822 -0.000000841 23 6 -0.000002787 -0.000004000 -0.000001999 24 6 -0.000003476 -0.000004272 -0.000002246 25 6 -0.000003056 -0.000002354 -0.000001270 26 6 0.000000190 0.000000813 0.000000396 27 6 -0.000001265 -0.000000965 -0.000000607 28 6 -0.000001491 -0.000000813 -0.000000449 29 6 -0.000000080 0.000000957 0.000000378 30 6 0.000001412 0.000002789 0.000001155 31 6 0.000001339 0.000002771 0.000001212 32 1 0.000006815 -0.000006940 -0.000001947 33 1 0.000007090 0.000000903 0.000001200 34 1 -0.000001413 -0.000001250 -0.000000594 35 1 -0.000000150 0.000004928 0.000001886 36 1 0.000000151 0.000005078 0.000001994 37 1 0.000000218 0.000001641 0.000000687 38 1 -0.000000753 -0.000001708 -0.000000704 39 1 -0.000004519 -0.000005987 -0.000002852 40 1 -0.000003592 -0.000002575 -0.000001406 41 1 -0.000002433 -0.000002380 -0.000001213 42 1 -0.000000266 0.000001007 0.000000377 43 1 0.000002460 0.000004234 0.000001952 44 1 0.000004188 0.000002433 0.000001411 45 1 0.000003252 0.000000093 0.000000441 46 1 -0.000005236 0.000001808 0.000000109 47 1 -0.000005187 0.000005190 0.000001435 48 1 -0.000004420 0.000003591 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007568 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000059 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= 2.86D-11 DEPred=-6.74D-12 R=-4.25D+00 Trust test=-4.25D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00240 0.00323 0.00373 0.00701 Eigenvalues --- 0.00846 0.01147 0.01349 0.01685 0.01782 Eigenvalues --- 0.01834 0.01897 0.01951 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02283 Eigenvalues --- 0.02299 0.02314 0.02316 0.02325 0.02555 Eigenvalues --- 0.02594 0.02675 0.03382 0.03853 0.04714 Eigenvalues --- 0.04846 0.04982 0.05397 0.05460 0.05603 Eigenvalues --- 0.05697 0.05971 0.05981 0.06574 0.06998 Eigenvalues --- 0.07574 0.08352 0.08472 0.09613 0.12758 Eigenvalues --- 0.15097 0.15592 0.15807 0.15896 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16019 Eigenvalues --- 0.16034 0.16076 0.16170 0.16460 0.17050 Eigenvalues --- 0.19202 0.19519 0.20857 0.22058 0.22264 Eigenvalues --- 0.22835 0.22929 0.23105 0.23629 0.24038 Eigenvalues --- 0.24224 0.24650 0.24965 0.25006 0.25077 Eigenvalues --- 0.25194 0.25725 0.25850 0.26368 0.26489 Eigenvalues --- 0.29568 0.30082 0.30528 0.31454 0.32685 Eigenvalues --- 0.33823 0.34199 0.34840 0.34959 0.35002 Eigenvalues --- 0.35083 0.35164 0.35394 0.35853 0.35950 Eigenvalues --- 0.35988 0.36005 0.36039 0.36095 0.36179 Eigenvalues --- 0.36413 0.36496 0.36642 0.37269 0.38559 Eigenvalues --- 0.39187 0.40207 0.41425 0.42432 0.42915 Eigenvalues --- 0.43274 0.43978 0.46121 0.46364 0.46997 Eigenvalues --- 0.47236 0.47427 0.47642 0.47978 0.48344 Eigenvalues --- 0.48844 0.49495 0.50600 0.52237 0.52881 Eigenvalues --- 0.53572 0.54013 0.54614 0.55828 0.60204 Eigenvalues --- 0.63709 0.67459 1.29151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.81354242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27608 0.72392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 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-3.13368 -0.00000 -0.00000 0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 -0.00000 0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.465291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902688 8.103419 6.707361 2 9 0 -1.697004 11.031339 3.033314 3 9 0 2.321683 9.168299 -0.073675 4 8 0 1.177105 8.315088 4.493234 5 7 0 1.079498 11.286952 4.980480 6 7 0 2.365770 11.070351 5.323374 7 7 0 2.157530 13.025850 4.211451 8 7 0 -0.480710 7.326356 6.511798 9 7 0 3.577543 4.015309 12.028158 10 6 0 2.968080 12.140451 4.841993 11 6 0 0.976248 12.449065 4.316284 12 6 0 0.046931 10.313922 5.241099 13 6 0 0.063433 9.133613 4.239870 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263079 7.089967 3.487265 16 6 0 -1.428188 7.895643 5.824562 17 6 0 -2.170582 7.374876 8.072485 18 6 0 -0.877307 7.027778 7.795509 19 6 0 2.820984 4.525299 11.312742 20 6 0 0.069022 6.385151 8.712402 21 6 0 -0.209775 6.269744 10.078395 22 6 0 0.686055 5.658911 10.933819 23 6 0 1.889906 5.153177 10.432332 24 6 0 2.181784 5.265537 9.070260 25 6 0 1.276009 5.876116 8.223181 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221572 9.170872 1.995446 28 6 0 1.318252 9.627101 0.694057 29 6 0 0.425105 10.532914 0.153627 30 6 0 -0.603147 11.000361 0.960307 31 6 0 -0.697123 10.542550 2.259204 32 1 0 4.028938 12.289695 4.956920 33 1 0 0.036015 12.825306 3.949062 34 1 0 0.990442 7.853041 5.328559 35 1 0 -2.085187 8.975602 4.125578 36 1 0 -2.727377 7.232337 8.982253 37 1 0 -1.128322 6.670742 10.482287 38 1 0 0.463866 5.576403 11.987641 39 1 0 3.111355 4.873637 8.683852 40 1 0 1.495453 5.957852 7.169236 41 1 0 1.937465 8.463532 2.382134 42 1 0 0.535747 10.864236 -0.867928 43 1 0 -1.327374 11.713810 0.596289 44 1 0 -0.907532 10.831623 5.209931 45 1 0 0.199407 9.921303 6.243553 46 1 0 -0.412936 6.452165 3.721832 47 1 0 -2.178832 6.518875 3.627763 48 1 0 -1.198180 7.387803 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646705 4.215435 4.784839 0.000000 5 N 5.382825 3.400847 5.619270 3.013124 0.000000 6 N 6.202802 4.663908 5.722576 3.113444 1.348698 7 N 7.487702 4.497056 5.768011 4.819950 2.185708 8 N 2.551088 5.225526 7.390170 2.792944 4.523882 9 N 9.328286 12.567926 13.213056 9.001404 10.430091 10 C 7.364994 5.124886 5.780597 4.238234 2.077108 11 C 6.296668 3.286675 5.643169 4.142635 1.342506 12 C 3.966926 2.903500 5.893536 2.414940 1.442534 13 C 3.993455 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752921 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301389 17 C 1.711817 6.243977 9.474003 4.990195 5.952131 18 C 2.538353 6.275262 8.760104 4.096681 5.467544 19 C 8.171468 11.458172 12.306796 7.973112 9.426042 20 C 3.975386 7.547050 9.487652 4.770103 6.243073 21 C 4.688071 8.632370 10.856999 6.107445 7.267967 22 C 6.059508 9.846824 11.668590 6.984092 8.201944 23 C 6.748947 10.107630 11.255390 6.765992 8.246372 24 C 6.284005 9.205118 9.942971 5.590913 7.361982 25 C 4.971931 7.896193 8.987198 4.457676 6.311171 26 C 5.204322 2.363644 3.615496 2.349790 2.869536 27 C 6.352253 3.613391 2.343398 2.640698 3.661749 28 C 7.503183 4.066421 1.344167 4.021821 4.602774 29 C 7.741322 3.611699 2.347519 4.931170 4.929027 30 C 6.834383 2.344107 3.602805 4.781377 4.367519 31 C 5.531725 1.355701 4.055130 3.669497 3.334046 32 H 8.284708 6.170100 6.161552 4.913803 3.115324 33 H 6.208091 2.657116 5.897490 4.684045 2.125844 34 H 4.137662 4.753115 5.717188 0.972676 3.452656 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133299 10.547548 6.047199 6.851744 37 H 4.410329 8.650168 11.382823 6.624773 7.513571 38 H 6.752840 10.705404 12.721185 8.010945 9.060336 39 H 7.106808 9.641898 9.785805 5.757272 7.679454 40 H 4.915326 7.282713 7.965512 3.580348 5.776070 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888823 43 H 7.270608 2.557632 4.499343 5.745425 5.019598 44 H 3.696760 2.323966 6.411784 3.345492 2.051406 45 H 3.625301 3.890269 6.706597 2.568937 2.057891 46 H 4.223611 4.805385 5.409380 2.567833 5.214089 47 H 3.538173 4.576884 6.401151 3.903554 5.931368 48 H 4.648463 3.724712 4.678646 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688507 0.000000 9 N 9.807963 12.012793 7.606752 0.000000 10 C 1.318946 1.355915 6.152878 10.864177 0.000000 11 C 2.201330 1.318749 5.760655 11.720408 2.083028 12 C 2.440485 3.587388 3.289169 9.909688 3.468228 13 C 3.197763 4.419904 2.953629 9.960092 4.223813 14 C 4.643357 5.818186 2.463186 10.008024 5.714940 15 C 5.690633 6.889101 3.133014 10.287467 6.726469 16 C 4.972331 6.463630 1.301575 8.865605 6.189589 17 C 6.464723 8.097755 2.300820 7.744352 7.717035 18 C 5.742073 7.617911 1.376355 6.843681 7.046253 19 C 8.883550 11.096299 6.464996 1.159436 9.994137 20 C 6.221870 8.289711 2.455755 5.377742 7.517186 21 C 7.231147 9.255816 3.729672 4.819526 8.484331 22 C 7.973846 10.081034 4.867852 3.501386 9.183046 23 C 7.832040 10.037428 5.070810 2.586412 9.013121 24 C 6.911503 9.155931 4.228662 3.501481 8.109312 25 C 6.047855 8.245590 2.849226 4.820530 7.316928 26 C 3.619716 4.165591 4.409662 11.309558 4.257385 27 C 3.999039 4.543957 5.166956 11.523269 4.468950 28 C 4.960931 4.962655 6.509669 12.847508 5.122912 29 C 5.548089 5.067737 7.178359 13.907606 5.570607 30 C 5.277852 4.721640 6.658254 13.739230 5.396383 31 C 4.364519 4.257592 5.336224 12.502404 4.760021 32 H 2.094568 2.144718 6.883989 10.893651 1.077452 33 H 3.224338 2.147066 6.088766 12.467167 3.140598 34 H 3.498948 5.419222 1.960035 8.142844 4.746544 35 H 5.062975 5.866220 3.314876 10.914292 6.005417 36 H 7.352407 8.954756 3.340584 7.705765 8.583097 37 H 7.627557 9.513548 4.076030 5.620161 8.860652 38 H 8.843821 10.901004 5.825755 3.483337 10.020883 39 H 7.088581 9.347231 4.861747 3.484027 8.221131 40 H 5.504753 7.690477 2.492037 5.631846 6.768251 41 H 3.953460 4.920323 4.918827 10.748131 4.542335 42 H 6.459388 5.753508 8.246826 14.915407 6.336258 43 H 6.033132 5.189932 7.413490 14.629175 6.054663 44 H 3.283956 3.899513 3.763499 10.633261 4.107162 45 H 2.619193 4.195461 2.695972 8.930522 3.815041 46 H 5.622614 7.075334 2.924502 9.531907 6.711380 47 H 6.651650 7.841266 3.442862 10.486674 7.717978 48 H 5.879073 6.795459 4.132718 11.228087 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503747 1.499663 2.477767 17 C 7.054004 4.644578 4.772098 3.903873 4.682839 18 C 6.703061 4.263563 4.238172 3.656466 4.325928 19 C 10.730309 8.835631 8.880662 8.881280 9.192126 20 C 7.544532 5.242679 5.249535 4.912654 5.438135 21 C 8.531857 6.310365 6.508822 6.131028 6.724969 22 C 9.485893 7.381373 7.567705 7.321290 7.829317 23 C 9.564036 7.548427 7.584619 7.508223 7.869334 24 C 8.698085 6.686275 6.540802 6.558144 6.809218 25 C 7.652278 5.486126 5.286624 5.199987 5.509020 26 C 3.290234 2.527701 1.516850 2.516212 3.004204 27 C 4.024055 3.636015 2.525889 3.554997 3.567798 28 C 4.604451 4.771118 3.793533 4.696151 4.571907 29 C 4.615528 5.106206 4.334308 5.072640 5.081042 30 C 3.981936 4.383945 3.832051 4.406896 4.702362 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118617 6.635639 7.563234 33 H 1.077241 2.824274 3.703230 4.709222 5.898730 34 H 4.706202 2.637006 1.919493 2.478744 3.008489 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918481 5.584728 5.821826 4.936868 5.688526 37 H 8.708491 6.490303 6.815701 6.306893 7.008868 38 H 10.312407 8.254317 8.534755 8.253613 8.805089 39 H 9.001191 7.130214 6.869221 7.025203 7.145089 40 H 7.109483 4.979084 4.551629 4.566329 4.737942 41 H 4.533139 3.895093 2.722534 3.780232 3.653967 42 H 5.438914 6.153210 5.413662 6.115909 6.037267 43 H 4.436849 5.042089 4.676264 5.095519 5.453605 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184335 4.175263 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257516 6.734458 27 C 4.827998 7.187678 6.529845 10.533350 7.362480 28 C 6.071487 8.466740 7.874489 11.876155 8.738688 29 C 6.522989 8.911740 8.507679 12.897965 9.517529 30 C 5.829317 8.135359 7.910535 12.681641 9.046931 31 C 4.500261 6.782292 6.560241 11.425889 7.714578 32 H 7.059796 8.502720 7.734119 10.106506 8.040412 33 H 5.473843 7.181843 7.017167 11.439840 8.010374 34 H 2.469333 4.213057 3.202403 7.087679 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144446 41 H 4.847724 7.102206 6.268090 9.800308 6.919757 42 H 7.580172 9.971502 9.579680 13.920243 10.585970 43 H 6.474828 8.685094 8.601757 13.554553 9.808966 44 H 3.044475 4.662468 4.599496 9.534980 5.743873 45 H 2.632093 3.930157 3.455484 7.854056 4.314695 46 H 2.745149 4.782144 4.140267 8.473073 5.014236 47 H 2.699052 4.526407 4.395800 9.382505 5.560961 48 H 3.427902 5.713557 5.374889 10.150486 6.474975 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053638 8.998999 7.884250 6.673719 27 C 8.706283 9.618480 9.368542 8.137975 7.045784 28 C 10.083279 10.999951 10.732044 9.483128 8.411860 29 C 10.820291 11.833703 11.693544 10.504167 9.355613 30 C 10.279738 11.387013 11.407196 10.315784 9.085068 31 C 8.923796 10.050475 10.126109 9.084352 7.825464 32 H 8.968612 9.532339 9.245836 8.346876 7.705912 33 H 8.978002 10.028289 10.214267 9.379824 8.252086 34 H 5.148620 6.027088 5.843526 4.702638 3.516905 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909713 4.235067 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285878 9.086432 8.704389 7.417405 6.422623 42 H 11.894837 12.899583 12.733649 11.524863 10.396038 43 H 10.990779 12.148260 12.253184 11.211717 9.951169 44 H 6.708170 7.877776 8.206331 7.444953 6.197143 45 H 5.311057 6.356367 6.568004 5.796227 4.630501 46 H 6.362425 7.338241 7.212576 6.061876 4.842160 47 H 6.749067 7.894654 8.044993 7.085662 5.785061 48 H 7.780550 8.868220 8.852709 7.736798 6.467257 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136019 5.710449 6.256637 6.252321 33 H 3.395666 4.310110 4.740011 4.451042 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234967 8.256366 9.528703 9.938640 9.113834 37 H 8.326463 9.154186 10.513573 11.136010 10.473276 38 H 10.034373 10.646045 12.028432 12.830135 12.335312 39 H 8.099981 8.171430 9.468234 10.583387 10.535057 40 H 5.844670 6.096443 7.444645 8.443672 8.269330 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237496 4.263851 45 H 3.443717 4.433326 5.668798 6.124720 5.451710 46 H 3.360039 3.611563 4.716423 5.485153 5.324311 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715404 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390220 5.247605 0.000000 35 H 2.804533 7.004061 4.398964 3.488094 0.000000 36 H 7.763944 9.350292 8.015650 5.249469 5.199871 37 H 9.099227 9.418049 9.050821 5.696306 6.829034 38 H 10.984216 10.354181 10.832747 7.057176 8.936680 39 H 9.376416 8.350443 9.752178 4.963175 8.037912 40 H 7.066489 7.169737 7.724080 2.689772 5.584949 41 H 3.358345 5.063923 5.009576 3.154516 4.414017 42 H 3.376744 6.939970 5.224837 6.904383 5.947381 43 H 2.129402 6.930860 3.786204 6.532395 4.530778 44 H 2.972310 5.153516 2.540639 3.533883 2.451022 45 H 4.130950 4.682949 3.704675 2.395967 3.255693 46 H 4.353308 7.438578 6.392974 2.552155 3.054041 47 H 4.500931 8.579361 6.691775 3.836275 2.508405 48 H 3.199533 7.594381 5.775813 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263287 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175461 8.844525 10.137691 7.346905 5.421269 42 H 10.993849 12.214004 13.900791 11.565359 9.465181 43 H 9.610827 11.099780 13.062894 11.484727 9.181669 44 H 5.522418 6.720075 8.685356 7.982304 5.776405 45 H 4.826704 5.504169 7.207124 6.317708 4.271483 46 H 5.799770 6.801713 8.358190 6.287608 3.971258 47 H 5.429594 6.936218 8.818144 7.500461 5.133922 48 H 6.718155 8.072203 9.856831 7.990626 5.625332 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371167 6.436790 6.187901 4.651743 4.332315 47 H 4.719872 6.816329 6.074716 4.766472 4.906617 48 H 3.315582 5.103890 4.705186 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840861977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442331187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000151 0.000005896 0.000002314 2 9 0.000002987 0.000004401 0.000002048 3 9 -0.000002863 -0.000002585 -0.000001367 4 8 -0.000001138 -0.000001380 -0.000000665 5 7 0.000004943 -0.000001246 0.000000007 6 7 0.000004674 -0.000003864 -0.000000942 7 7 0.000007610 -0.000003190 -0.000000381 8 7 -0.000001507 0.000001327 0.000000324 9 7 -0.000003714 -0.000007610 -0.000003421 10 6 0.000006477 -0.000004878 -0.000001170 11 6 0.000006598 -0.000001049 0.000000418 12 6 0.000003277 0.000000609 0.000000600 13 6 0.000000266 0.000000806 0.000000286 14 6 -0.000001184 0.000003277 0.000001157 15 6 -0.000004203 0.000003484 0.000000877 16 6 -0.000000944 0.000003280 0.000001151 17 6 -0.000000248 0.000004202 0.000001618 18 6 -0.000001112 0.000001790 0.000000605 19 6 -0.000003212 -0.000006050 -0.000002687 20 6 -0.000001655 -0.000000206 -0.000000258 21 6 -0.000000843 0.000000025 -0.000000098 22 6 -0.000001394 -0.000001856 -0.000000892 23 6 -0.000002752 -0.000004034 -0.000001917 24 6 -0.000003515 -0.000004319 -0.000002107 25 6 -0.000002991 -0.000002402 -0.000001277 26 6 0.000000118 0.000000873 0.000000316 27 6 -0.000001399 -0.000000915 -0.000000455 28 6 -0.000001441 -0.000000852 -0.000000455 29 6 -0.000000142 0.000001019 0.000000340 30 6 0.000001335 0.000002775 0.000001291 31 6 0.000001513 0.000002611 0.000001238 32 1 0.000006822 -0.000006923 -0.000001922 33 1 0.000007098 0.000000893 0.000001169 34 1 -0.000001368 -0.000001223 -0.000000638 35 1 -0.000000128 0.000004893 0.000001908 36 1 0.000000165 0.000005067 0.000002003 37 1 0.000000217 0.000001694 0.000000687 38 1 -0.000000745 -0.000001673 -0.000000737 39 1 -0.000004552 -0.000006007 -0.000002867 40 1 -0.000003614 -0.000002593 -0.000001432 41 1 -0.000002405 -0.000002375 -0.000001219 42 1 -0.000000252 0.000001006 0.000000348 43 1 0.000002455 0.000004233 0.000001932 44 1 0.000004218 0.000002415 0.000001433 45 1 0.000003246 0.000000087 0.000000406 46 1 -0.000005245 0.000001804 0.000000101 47 1 -0.000005187 0.000005187 0.000001432 48 1 -0.000004414 0.000003577 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007610 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 Search for a local minimum. Step number 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= -2.73D-11 DEPred=-2.47D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00233 0.00295 0.00349 0.00697 Eigenvalues --- 0.00845 0.01136 0.01337 0.01685 0.01772 Eigenvalues --- 0.01831 0.01891 0.01949 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02281 0.02282 Eigenvalues --- 0.02298 0.02314 0.02316 0.02326 0.02544 Eigenvalues --- 0.02595 0.02667 0.03383 0.03820 0.04715 Eigenvalues --- 0.04838 0.04978 0.05394 0.05450 0.05603 Eigenvalues --- 0.05697 0.05949 0.05976 0.06567 0.06925 Eigenvalues --- 0.07547 0.08302 0.08444 0.09612 0.12744 Eigenvalues --- 0.15085 0.15538 0.15799 0.15895 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16035 0.16075 0.16170 0.16448 0.17059 Eigenvalues --- 0.19196 0.19507 0.20884 0.22057 0.22257 Eigenvalues --- 0.22812 0.22900 0.23096 0.23622 0.24040 Eigenvalues --- 0.24232 0.24647 0.24968 0.25004 0.25073 Eigenvalues --- 0.25204 0.25728 0.25835 0.26377 0.26416 Eigenvalues --- 0.29510 0.30084 0.30492 0.31414 0.32666 Eigenvalues --- 0.33798 0.34208 0.34828 0.34952 0.34998 Eigenvalues --- 0.35077 0.35146 0.35394 0.35851 0.35950 Eigenvalues --- 0.35989 0.36006 0.36035 0.36088 0.36176 Eigenvalues --- 0.36414 0.36496 0.36635 0.37273 0.38535 Eigenvalues --- 0.39208 0.40202 0.41339 0.42445 0.42918 Eigenvalues --- 0.43260 0.43938 0.46121 0.46368 0.46972 Eigenvalues --- 0.47193 0.47391 0.47636 0.47984 0.48340 Eigenvalues --- 0.48846 0.49483 0.50602 0.52219 0.52831 Eigenvalues --- 0.53528 0.53990 0.54622 0.55836 0.60179 Eigenvalues --- 0.63680 0.67506 1.29084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.28542810D-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= 2.09216976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 -0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00000 0.00000 1.24525 D6 -0.84945 0.00000 0.00000 0.00000 0.00000 -0.84945 D7 -2.93283 -0.00000 0.00000 0.00000 0.00000 -2.93283 D8 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 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0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.132938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103430 6.707364 2 9 0 -1.697009 11.031333 3.033308 3 9 0 2.321692 9.168304 -0.073670 4 8 0 1.177107 8.315093 4.493237 5 7 0 1.079491 11.286957 4.980482 6 7 0 2.365761 11.070361 5.323386 7 7 0 2.157522 13.025855 4.211455 8 7 0 -0.480709 7.326353 6.511796 9 7 0 3.577540 4.015295 12.028151 10 6 0 2.968070 12.140461 4.842005 11 6 0 0.976241 12.449066 4.316281 12 6 0 0.046925 10.313925 5.241098 13 6 0 0.063433 9.133615 4.239870 14 6 0 -1.258352 8.319583 4.396129 15 6 0 -1.263071 7.089962 3.487266 16 6 0 -1.428187 7.895643 5.824561 17 6 0 -2.170577 7.374888 8.072489 18 6 0 -0.877304 7.027781 7.795509 19 6 0 2.820982 4.525288 11.312736 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209763 6.269763 10.078398 22 6 0 0.686066 5.658927 10.933820 23 6 0 1.889905 5.153170 10.432327 24 6 0 2.181773 5.265511 9.070252 25 6 0 1.275999 5.876094 8.223175 26 6 0 0.193142 9.629454 2.812231 27 6 0 1.221576 9.170875 1.995449 28 6 0 1.318257 9.627103 0.694059 29 6 0 0.425108 10.532912 0.153627 30 6 0 -0.603148 11.000356 0.960304 31 6 0 -0.697124 10.542546 2.259201 32 1 0 4.028927 12.289709 4.956940 33 1 0 0.036009 12.825303 3.949052 34 1 0 0.990443 7.853045 5.328562 35 1 0 -2.085187 8.975596 4.125575 36 1 0 -2.727369 7.232354 8.982258 37 1 0 -1.128301 6.670779 10.482293 38 1 0 0.463885 5.576433 11.987645 39 1 0 3.111335 4.873594 8.683840 40 1 0 1.495435 5.957816 7.169227 41 1 0 1.937471 8.463538 2.382139 42 1 0 0.535750 10.864233 -0.867929 43 1 0 -1.327376 11.713802 0.596283 44 1 0 -0.907540 10.831623 5.209927 45 1 0 0.199398 9.921307 6.243553 46 1 0 -0.412927 6.452164 3.721836 47 1 0 -2.178824 6.518868 3.627762 48 1 0 -1.198170 7.387797 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850253 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382812 3.400850 5.619270 3.013123 0.000000 6 N 6.202787 4.663912 5.722584 3.113446 1.348698 7 N 7.487690 4.497061 5.768010 4.819947 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523885 9 N 9.328285 12.567930 13.213052 9.001404 10.430099 10 C 7.364979 5.124892 5.780604 4.238234 2.077108 11 C 6.296656 3.286678 5.643165 4.142631 1.342506 12 C 3.966914 2.903501 5.893536 2.414940 1.442534 13 C 3.993450 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752928 3.991088 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243973 9.474002 4.990192 5.952120 18 C 2.538353 6.275261 8.760102 4.096678 5.467541 19 C 8.171468 11.458176 12.306792 7.973112 9.426049 20 C 3.975386 7.547051 9.487650 4.770101 6.243073 21 C 4.688072 8.632366 10.856992 6.107438 7.267954 22 C 6.059509 9.846821 11.668583 6.984085 8.201935 23 C 6.748947 10.107633 11.255386 6.765991 8.246377 24 C 6.284004 9.205126 9.942972 5.590919 7.362001 25 C 4.971930 7.896201 8.987200 4.457682 6.311189 26 C 5.204319 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602775 29 C 7.741320 3.611699 2.347519 4.931170 4.929029 30 C 6.834379 2.344107 3.602805 4.781377 4.367522 31 C 5.531720 1.355701 4.055129 3.669497 3.334048 32 H 8.284692 6.170107 6.161562 4.913804 3.115324 33 H 6.208082 2.657116 5.897480 4.684040 2.125843 34 H 4.137658 4.753115 5.717187 0.972676 3.452656 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133295 10.547547 6.047195 6.851730 37 H 4.410330 8.650158 11.382813 6.624761 7.513545 38 H 6.752841 10.705398 12.721175 8.010936 9.060319 39 H 7.106807 9.641911 9.785809 5.757283 7.679484 40 H 4.915324 7.282726 7.965519 3.580364 5.776102 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888825 43 H 7.270604 2.557632 4.499343 5.745425 5.019602 44 H 3.696748 2.323965 6.411783 3.345492 2.051406 45 H 3.625286 3.890268 6.706597 2.568937 2.057890 46 H 4.223617 4.805385 5.409383 2.567834 5.214089 47 H 3.538185 4.576883 6.401152 3.903555 5.931368 48 H 4.648469 3.724713 4.678647 3.272333 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688509 0.000000 9 N 9.807969 12.012801 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864183 0.000000 11 C 2.201330 1.318749 5.760658 11.720418 2.083028 12 C 2.440485 3.587388 3.289173 9.909696 3.468227 13 C 3.197766 4.419904 2.953630 9.960094 4.223815 14 C 4.643358 5.818186 2.463185 10.008023 5.714941 15 C 5.690635 6.889102 3.133010 10.287459 6.726471 16 C 4.972328 6.463628 1.301575 8.865604 6.189586 17 C 6.464708 8.097744 2.300820 7.744351 7.717021 18 C 5.742065 7.617907 1.376355 6.843681 7.046246 19 C 8.883554 11.096306 6.464995 1.159436 9.994141 20 C 6.221866 8.289710 2.455755 5.377741 7.517182 21 C 7.231127 9.255800 3.729671 4.819526 8.484310 22 C 7.973830 10.081022 4.867851 3.501386 9.183030 23 C 7.832042 10.037432 5.070809 2.586412 9.013123 24 C 6.911522 9.155951 4.228662 3.501481 8.109332 25 C 6.047873 8.245609 2.849227 4.820530 7.316947 26 C 3.619721 4.165592 4.409663 11.309559 4.257390 27 C 3.999046 4.543956 5.166956 11.523268 4.468955 28 C 4.960939 4.962655 6.509669 12.847505 5.122920 29 C 5.548098 5.067740 7.178359 13.907605 5.570616 30 C 5.277860 4.721644 6.658255 13.739232 5.396392 31 C 4.364525 4.257596 5.336225 12.502406 4.760027 32 H 2.094568 2.144718 6.883989 10.893655 1.077452 33 H 3.224338 2.147066 6.088769 12.467178 3.140598 34 H 3.498949 5.419221 1.960035 8.142843 4.746544 35 H 5.062976 5.866221 3.314876 10.914293 6.005419 36 H 7.352389 8.954741 3.340584 7.705765 8.583079 37 H 7.627523 9.513518 4.076028 5.620161 8.860616 38 H 8.843796 10.900983 5.825753 3.483337 10.020857 39 H 7.088615 9.347264 4.861747 3.484027 8.221166 40 H 5.504790 7.690510 2.492038 5.631846 6.768287 41 H 3.953465 4.920320 4.918827 10.748128 4.542338 42 H 6.459397 5.753511 8.246825 14.915406 6.336268 43 H 6.033139 5.189938 7.413491 14.629177 6.054672 44 H 3.283956 3.899513 3.763504 10.633271 4.107162 45 H 2.619191 4.195461 2.695976 8.930532 3.815040 46 H 5.622616 7.075334 2.924496 9.531895 6.711382 47 H 6.651651 7.841266 3.442858 10.486665 7.717979 48 H 5.879076 6.795460 4.132714 11.228078 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892139 2.503747 1.499663 2.477768 17 C 7.053995 4.644570 4.772094 3.903874 4.682843 18 C 6.703058 4.263561 4.238170 3.656465 4.325927 19 C 10.730318 8.835638 8.880664 8.881278 9.192118 20 C 7.544533 5.242681 5.249535 4.912653 5.438131 21 C 8.531845 6.310357 6.508816 6.131026 6.724968 22 C 9.485885 7.381368 7.567701 7.321289 7.829315 23 C 9.564042 7.548433 7.584621 7.508222 7.869327 24 C 8.698104 6.686291 6.540809 6.558144 6.809208 25 C 7.652297 5.486142 5.286632 5.199986 5.509010 26 C 3.290232 2.527701 1.516850 2.516212 3.004204 27 C 4.024051 3.636015 2.525889 3.554997 3.567799 28 C 4.604448 4.771118 3.793533 4.696151 4.571908 29 C 4.615527 5.106206 4.334308 5.072641 5.081043 30 C 3.981936 4.383946 3.832050 4.406896 4.702363 31 C 3.265969 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118619 6.635641 7.563237 33 H 1.077240 2.824274 3.703227 4.709221 5.898728 34 H 4.706200 2.637007 1.919494 2.478743 3.008487 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918470 5.584717 5.821822 4.936868 5.688531 37 H 8.708467 6.490284 6.815690 6.306890 7.008872 38 H 10.312392 8.254307 8.534748 8.253611 8.805089 39 H 9.001221 7.130238 6.869232 7.025203 7.145075 40 H 7.109514 4.979111 4.551644 4.566329 4.737926 41 H 4.533134 3.895092 2.722534 3.780233 3.653969 42 H 5.438912 6.153211 5.413662 6.115910 6.037268 43 H 4.436851 5.042089 4.676263 5.095518 5.453605 44 H 2.638817 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846669 4.213364 46 H 6.184334 4.175263 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827998 7.187676 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135357 7.910534 12.681642 9.046930 31 C 4.500260 6.782289 6.560240 11.425891 7.714578 32 H 7.059793 8.502703 7.734111 10.106509 8.040406 33 H 5.473843 7.181837 7.017167 11.439850 8.010377 34 H 2.469333 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847724 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971500 9.579679 13.920241 10.585969 43 H 6.474827 8.685091 8.601756 13.554555 9.808966 44 H 3.044475 4.662461 4.599496 9.534989 5.743876 45 H 2.632090 3.930145 3.455480 7.854065 4.314697 46 H 2.745148 4.782147 4.140265 8.473062 5.014231 47 H 2.699053 4.526415 4.395800 9.382497 5.560958 48 H 3.427902 5.713561 5.374888 10.150478 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053633 8.998999 7.884255 6.673725 27 C 8.706276 9.618474 9.368540 8.137978 7.045787 28 C 10.083273 10.999945 10.732042 9.483130 8.411863 29 C 10.820285 11.833698 11.693543 10.504170 9.355617 30 C 10.279733 11.387009 11.407197 10.315789 9.085073 31 C 8.923790 10.050471 10.126110 9.084359 7.825470 32 H 8.968588 9.532318 9.245836 8.346896 7.705931 33 H 8.977995 10.028286 10.214275 9.379843 8.252104 34 H 5.148614 6.027083 5.843525 4.702643 3.516911 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289224 4.294485 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086425 8.704386 7.417407 6.422625 42 H 11.894832 12.899577 12.733648 11.524866 10.396041 43 H 10.990774 12.148256 12.253185 11.211723 9.951174 44 H 6.708164 7.877774 8.206339 7.444969 6.197159 45 H 5.311047 6.356362 6.568012 5.796246 4.630521 46 H 6.362423 7.338237 7.212566 6.061862 4.842146 47 H 6.749070 7.894655 8.044985 7.085648 5.785047 48 H 7.780549 8.868217 8.852701 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137118 5.136026 5.710460 6.256649 6.252331 33 H 3.395660 4.310101 4.740002 4.451034 3.559714 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234964 8.256364 9.528702 9.938638 9.113831 37 H 8.326453 9.154175 10.513563 11.136000 10.473266 38 H 10.034366 10.646037 12.028423 12.830128 12.335305 39 H 8.099990 8.171438 9.468240 10.583394 10.535066 40 H 5.844682 6.096452 7.444653 8.443681 8.269340 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360040 3.611566 4.716426 5.485155 5.324312 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038785 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715412 0.000000 33 H 2.933268 4.152841 0.000000 34 H 4.416138 5.390220 5.247603 0.000000 35 H 2.804533 7.004064 4.398964 3.488094 0.000000 36 H 7.763940 9.350271 8.015642 5.249466 5.199872 37 H 9.099217 9.418009 9.050802 5.696295 6.829032 38 H 10.984209 10.354150 10.832736 7.057168 8.936679 39 H 9.376426 8.350480 9.752206 4.963185 8.037913 40 H 7.066500 7.169775 7.724107 2.689788 5.584950 41 H 3.358345 5.063928 5.009567 3.154516 4.414018 42 H 3.376745 6.939983 5.224829 6.904382 5.947382 43 H 2.129402 6.930871 3.786200 6.532395 4.530778 44 H 2.972310 5.153516 2.540640 3.533884 2.451022 45 H 4.130950 4.682948 3.704676 2.395969 3.255692 46 H 4.353309 7.438581 6.392971 2.552153 3.054041 47 H 4.500931 8.579364 6.691773 3.836274 2.508405 48 H 3.199533 7.594386 5.775809 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263292 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844515 10.137681 7.346910 5.421278 42 H 10.993848 12.213995 13.900784 11.565366 9.465189 43 H 9.610824 11.099770 13.062888 11.484737 9.181679 44 H 5.522409 6.720060 8.685349 7.982327 5.776430 45 H 4.826690 5.504147 7.207113 6.317736 4.271515 46 H 5.799774 6.801715 8.358188 6.287590 3.971238 47 H 5.429603 6.936229 8.818148 7.500442 5.133900 48 H 6.718160 8.072205 9.856830 7.990612 5.625318 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371170 6.436792 6.187902 4.651743 4.332314 47 H 4.719873 6.816330 6.074715 4.766472 4.906616 48 H 3.315582 5.103891 4.705187 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841471907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442941114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2550 453. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000085 0.000005884 0.000002320 2 9 0.000002943 0.000004416 0.000002087 3 9 -0.000002927 -0.000002569 -0.000001309 4 8 -0.000001058 -0.000001392 -0.000000724 5 7 0.000004955 -0.000001323 0.000000062 6 7 0.000004891 -0.000003870 -0.000000967 7 7 0.000007637 -0.000003213 -0.000000358 8 7 -0.000001490 0.000001316 0.000000392 9 7 -0.000003662 -0.000007639 -0.000003370 10 6 0.000006345 -0.000004902 -0.000001155 11 6 0.000006629 -0.000000869 0.000000330 12 6 0.000003184 0.000000560 0.000000627 13 6 0.000000220 0.000000705 0.000000411 14 6 -0.000001161 0.000003282 0.000001130 15 6 -0.000004205 0.000003469 0.000000869 16 6 -0.000000896 0.000003294 0.000001236 17 6 -0.000000231 0.000004184 0.000001600 18 6 -0.000001090 0.000001823 0.000000532 19 6 -0.000003382 -0.000005934 -0.000002848 20 6 -0.000001655 -0.000000211 -0.000000299 21 6 -0.000000861 0.000000018 -0.000000072 22 6 -0.000001332 -0.000001917 -0.000000895 23 6 -0.000002661 -0.000004085 -0.000001878 24 6 -0.000003510 -0.000004301 -0.000002013 25 6 -0.000002976 -0.000002397 -0.000001273 26 6 0.000000172 0.000000809 0.000000412 27 6 -0.000001259 -0.000000967 -0.000000617 28 6 -0.000001486 -0.000000790 -0.000000513 29 6 -0.000000089 0.000000947 0.000000407 30 6 0.000001414 0.000002779 0.000001160 31 6 0.000001362 0.000002773 0.000001168 32 1 0.000006789 -0.000006945 -0.000001940 33 1 0.000007060 0.000000916 0.000001173 34 1 -0.000001406 -0.000001238 -0.000000608 35 1 -0.000000145 0.000004922 0.000001888 36 1 0.000000152 0.000005068 0.000001995 37 1 0.000000196 0.000001659 0.000000682 38 1 -0.000000770 -0.000001689 -0.000000755 39 1 -0.000004560 -0.000005969 -0.000002869 40 1 -0.000003605 -0.000002570 -0.000001425 41 1 -0.000002419 -0.000002387 -0.000001201 42 1 -0.000000264 0.000001000 0.000000385 43 1 0.000002460 0.000004230 0.000001949 44 1 0.000004192 0.000002439 0.000001426 45 1 0.000003248 0.000000086 0.000000421 46 1 -0.000005233 0.000001808 0.000000109 47 1 -0.000005183 0.000005198 0.000001438 48 1 -0.000004416 0.000003591 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007639 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000041 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= 3.09D-11 DEPred=-2.13D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00238 0.00319 0.00366 0.00697 Eigenvalues --- 0.00846 0.01141 0.01346 0.01685 0.01779 Eigenvalues --- 0.01832 0.01893 0.01949 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02283 Eigenvalues --- 0.02298 0.02314 0.02316 0.02325 0.02553 Eigenvalues --- 0.02594 0.02665 0.03384 0.03843 0.04715 Eigenvalues --- 0.04847 0.04976 0.05395 0.05455 0.05602 Eigenvalues --- 0.05697 0.05951 0.05970 0.06569 0.06962 Eigenvalues --- 0.07568 0.08349 0.08465 0.09609 0.12749 Eigenvalues --- 0.15071 0.15582 0.15812 0.15895 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16034 0.16077 0.16171 0.16461 0.17062 Eigenvalues --- 0.19202 0.19517 0.20842 0.22057 0.22255 Eigenvalues --- 0.22838 0.22913 0.23104 0.23626 0.24034 Eigenvalues --- 0.24210 0.24649 0.24966 0.25007 0.25067 Eigenvalues --- 0.25198 0.25718 0.25849 0.26377 0.26474 Eigenvalues --- 0.29558 0.30081 0.30517 0.31431 0.32674 Eigenvalues --- 0.33814 0.34179 0.34838 0.34957 0.35000 Eigenvalues --- 0.35082 0.35159 0.35395 0.35852 0.35950 Eigenvalues --- 0.35988 0.36003 0.36036 0.36092 0.36177 Eigenvalues --- 0.36412 0.36496 0.36640 0.37270 0.38544 Eigenvalues --- 0.39183 0.40199 0.41374 0.42420 0.42917 Eigenvalues --- 0.43264 0.43972 0.46124 0.46363 0.47002 Eigenvalues --- 0.47203 0.47385 0.47636 0.47973 0.48346 Eigenvalues --- 0.48844 0.49491 0.50613 0.52217 0.52846 Eigenvalues --- 0.53552 0.53998 0.54625 0.55817 0.60198 Eigenvalues --- 0.63693 0.67431 1.29123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.87592450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67619974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.621300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902702 8.103385 6.707349 2 9 0 -1.696988 11.031356 3.033334 3 9 0 2.321663 9.168292 -0.073689 4 8 0 1.177101 8.315065 4.493221 5 7 0 1.079520 11.286938 4.980472 6 7 0 2.365800 11.070321 5.323322 7 7 0 2.157540 13.025844 4.211446 8 7 0 -0.480710 7.326363 6.511801 9 7 0 3.577548 4.015355 12.028184 10 6 0 2.968103 12.140426 4.841944 11 6 0 0.976256 12.449065 4.316303 12 6 0 0.046953 10.313910 5.241103 13 6 0 0.063437 9.133605 4.239869 14 6 0 -1.258357 8.319590 4.396132 15 6 0 -1.263100 7.089976 3.487260 16 6 0 -1.428191 7.895641 5.824562 17 6 0 -2.170598 7.374842 8.072474 18 6 0 -0.877314 7.027767 7.795507 19 6 0 2.820988 4.525334 11.312762 20 6 0 0.069017 6.385150 8.712405 21 6 0 -0.209806 6.269700 10.078389 22 6 0 0.686027 5.658878 10.933818 23 6 0 1.889907 5.153199 10.432346 24 6 0 2.181811 5.265602 9.070284 25 6 0 1.276033 5.876168 8.223199 26 6 0 0.193141 9.629451 2.812232 27 6 0 1.221563 9.170864 1.995439 28 6 0 1.318240 9.627100 0.694052 29 6 0 0.425101 10.532926 0.153633 30 6 0 -0.603142 11.000379 0.960321 31 6 0 -0.697115 10.542561 2.259216 32 1 0 4.028966 12.289660 4.956841 33 1 0 0.036015 12.825321 3.949118 34 1 0 0.990441 7.853025 5.328551 35 1 0 -2.085186 8.975615 4.125588 36 1 0 -2.727398 7.232289 8.982235 37 1 0 -1.128377 6.670653 10.482270 38 1 0 0.463816 5.576336 11.987633 39 1 0 3.111405 4.873745 8.683886 40 1 0 1.495499 5.957937 7.169261 41 1 0 1.937450 8.463513 2.382117 42 1 0 0.535740 10.864253 -0.867922 43 1 0 -1.327363 11.713838 0.596311 44 1 0 -0.907509 10.831615 5.209949 45 1 0 0.199439 9.921287 6.243554 46 1 0 -0.412961 6.452165 3.721818 47 1 0 -2.178858 6.518892 3.627761 48 1 0 -1.198205 7.387818 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850272 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646715 4.215435 4.784839 0.000000 5 N 5.382862 3.400833 5.619264 3.013132 0.000000 6 N 6.202850 4.663883 5.722533 3.113440 1.348698 7 N 7.487735 4.497033 5.768017 4.819968 2.185708 8 N 2.551088 5.225518 7.390174 2.792943 4.523875 9 N 9.328286 12.567908 13.213074 9.001406 10.430068 10 C 7.365038 5.124859 5.780563 4.238241 2.077108 11 C 6.296693 3.286661 5.643192 4.142656 1.342506 12 C 3.966959 2.903498 5.893535 2.414942 1.442535 13 C 3.993468 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066478 5.789311 2.437396 3.822600 15 C 3.752901 3.991088 5.463540 2.909876 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301395 17 C 1.711817 6.243983 9.474008 4.990205 5.952162 18 C 2.538354 6.275259 8.760110 4.096687 5.467555 19 C 8.171469 11.458156 12.306813 7.973115 9.426022 20 C 3.975386 7.547042 9.487662 4.770108 6.243074 21 C 4.688070 8.632373 10.857018 6.107465 7.267998 22 C 6.059507 9.846823 11.668611 6.984108 8.201965 23 C 6.748948 10.107616 11.255405 6.765995 8.246357 24 C 6.284007 9.205094 9.942976 5.590900 7.361936 25 C 4.971933 7.896170 8.987200 4.457661 6.311127 26 C 5.204331 2.363643 3.615496 2.349790 2.869528 27 C 6.352257 3.613391 2.343398 2.640698 3.661744 28 C 7.503186 4.066421 1.344167 4.021821 4.602766 29 C 7.741326 3.611699 2.347519 4.931170 4.929014 30 C 6.834389 2.344108 3.602805 4.781377 4.367503 31 C 5.531734 1.355701 4.055130 3.669497 3.334032 32 H 8.284756 6.170069 6.161497 4.913805 3.115323 33 H 6.208105 2.657117 5.897543 4.684072 2.125844 34 H 4.137672 4.753113 5.717190 0.972676 3.452659 35 H 2.845103 2.360039 6.090267 3.348730 4.011035 36 H 2.442262 7.133307 10.547553 6.047211 6.851781 37 H 4.410327 8.650184 11.382848 6.624804 7.513633 38 H 6.752838 10.705409 12.721211 8.010968 9.060374 39 H 7.106811 9.641864 9.785803 5.757247 7.679381 40 H 4.915331 7.282681 7.965503 3.580310 5.775993 41 H 6.501107 4.497448 2.583663 2.248761 3.931822 42 H 8.765272 4.498088 2.587781 5.970893 5.888809 43 H 7.270615 2.557633 4.499343 5.745425 5.019581 44 H 3.696787 2.323968 6.411788 3.345492 2.051405 45 H 3.625348 3.890270 6.706593 2.568937 2.057892 46 H 4.223593 4.805384 5.409378 2.567831 5.214090 47 H 3.538140 4.576885 6.401151 3.903552 5.931367 48 H 4.648444 3.724712 4.678646 3.272333 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688503 0.000000 9 N 9.807959 12.012774 7.606754 0.000000 10 C 1.318946 1.355915 6.152880 10.864173 0.000000 11 C 2.201330 1.318749 5.760646 11.720379 2.083028 12 C 2.440486 3.587388 3.289155 9.909660 3.468228 13 C 3.197752 4.419909 2.953624 9.960086 4.223808 14 C 4.643352 5.818185 2.463188 10.008029 5.714936 15 C 5.690622 6.889103 3.133028 10.287495 6.726462 16 C 4.972344 6.463636 1.301575 8.865606 6.189599 17 C 6.464774 8.097785 2.300819 7.744352 7.717082 18 C 5.742101 7.617923 1.376355 6.843682 7.046279 19 C 8.883549 11.096284 6.464997 1.159436 9.994136 20 C 6.221891 8.289715 2.455756 5.377742 7.517205 21 C 7.231208 9.255854 3.729674 4.819526 8.484391 22 C 7.973896 10.081062 4.867855 3.501386 9.183097 23 C 7.832045 10.037418 5.070811 2.586411 9.013126 24 C 6.911464 9.155886 4.228662 3.501482 8.109274 25 C 6.047818 8.245549 2.849226 4.820530 7.316893 26 C 3.619685 4.165590 4.409660 11.309556 4.257362 27 C 3.999003 4.543964 5.166958 11.523277 4.468925 28 C 4.960888 4.962655 6.509672 12.847518 5.122876 29 C 5.548044 5.067724 7.178360 13.907610 5.570563 30 C 5.277811 4.721618 6.658252 13.739226 5.396341 31 C 4.364485 4.257575 5.336221 12.502396 4.759988 32 H 2.094568 2.144718 6.883995 10.893659 1.077452 33 H 3.224339 2.147066 6.088751 12.467127 3.140598 34 H 3.498947 5.419234 1.960036 8.142845 4.746550 35 H 5.062967 5.866212 3.314875 10.914292 6.005407 36 H 7.352469 8.954793 3.340584 7.705766 8.583155 37 H 7.627654 9.513618 4.076034 5.620159 8.860747 38 H 8.843894 10.901053 5.825758 3.483337 10.020958 39 H 7.088503 9.347155 4.861746 3.484028 8.221053 40 H 5.504670 7.690401 2.492036 5.631846 6.768171 41 H 3.953431 4.920340 4.918831 10.748145 4.542321 42 H 6.459341 5.753493 8.246827 14.915413 6.336211 43 H 6.033092 5.189903 7.413487 14.629166 6.054618 44 H 3.283959 3.899509 3.763478 10.633224 4.107162 45 H 2.619203 4.195461 2.695958 8.930487 3.815047 46 H 5.622605 7.075341 2.924521 9.531943 6.711377 47 H 6.651643 7.841266 3.442878 10.486707 7.717972 48 H 5.879054 6.795458 4.132730 11.228116 6.760453 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439674 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867015 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892144 2.503749 1.499663 2.477767 17 C 7.054023 4.644600 4.772108 3.903873 4.682829 18 C 6.703062 4.263565 4.238174 3.656467 4.325932 19 C 10.730283 8.835606 8.880657 8.881284 9.192151 20 C 7.544525 5.242669 5.249534 4.912657 5.438148 21 C 8.531877 6.310380 6.508834 6.131032 6.724973 22 C 9.485904 7.381378 7.567714 7.321295 7.829327 23 C 9.564015 7.548405 7.584615 7.508227 7.869356 24 C 8.698036 6.686229 6.540784 6.558147 6.809251 25 C 7.652233 5.486081 5.286606 5.199989 5.509051 26 C 3.290246 2.527700 1.516850 2.516212 3.004203 27 C 4.024076 3.636014 2.525889 3.554996 3.567797 28 C 4.604470 4.771117 3.793533 4.696151 4.571906 29 C 4.615538 5.106204 4.334308 5.072640 5.081043 30 C 3.981935 4.383943 3.832050 4.406896 4.702363 31 C 3.265967 3.081813 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118609 6.635633 7.563223 33 H 1.077240 2.824275 3.703249 4.709228 5.898745 34 H 4.706212 2.637001 1.919492 2.478746 3.008495 35 H 4.633967 2.753438 2.157452 1.089591 2.153816 36 H 7.918505 5.584754 5.821838 4.936866 5.688512 37 H 8.708540 6.490343 6.815726 6.306899 7.008862 38 H 10.312434 8.254335 8.534771 8.253618 8.805094 39 H 9.001117 7.130149 6.869193 7.025205 7.145131 40 H 7.109411 4.979014 4.551594 4.566330 4.737986 41 H 4.533166 3.895093 2.722534 3.780232 3.653966 42 H 5.438922 6.153208 5.413662 6.115909 6.037267 43 H 4.436841 5.042086 4.676264 5.095519 5.453606 44 H 2.638810 1.086271 2.183353 2.663768 4.134485 45 H 3.272216 1.087342 2.157242 2.846677 4.213371 46 H 6.184347 4.175263 2.772264 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818626 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014919 2.496354 3.708396 1.398922 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753469 2.446477 2.417718 25 C 4.140598 3.761383 2.479113 3.709048 1.398310 26 C 3.835224 6.191984 5.722557 10.257514 6.734459 27 C 4.827999 7.187684 6.529850 10.533358 7.362486 28 C 6.071488 8.466745 7.874494 11.876164 8.738695 29 C 6.522990 8.911744 8.507682 12.897969 9.517532 30 C 5.829318 8.135364 7.910536 12.681637 9.046930 31 C 4.500261 6.782298 6.560241 11.425882 7.714576 32 H 7.059809 8.502775 7.734153 10.106518 8.040441 33 H 5.473840 7.181846 7.017158 11.439803 8.010355 34 H 2.469337 4.213068 3.202410 7.087680 3.801861 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825425 2.718313 2.721996 4.570513 2.155850 38 H 6.851446 5.050073 4.634566 2.667642 3.396640 39 H 6.157558 5.876127 4.619405 2.667718 3.397246 40 H 3.756444 4.032825 2.677117 4.580161 2.144447 41 H 4.847726 7.102212 6.268097 9.800322 6.919767 42 H 7.580172 9.971505 9.579683 13.920248 10.585974 43 H 6.474828 8.685098 8.601757 13.554546 9.808964 44 H 3.044470 4.662479 4.599486 9.534945 5.743853 45 H 2.632105 3.930191 3.455490 7.854024 4.314684 46 H 2.745150 4.782136 4.140276 8.473107 5.014255 47 H 2.699051 4.526388 4.395802 9.382536 5.560974 48 H 3.427901 5.713548 5.374894 10.150513 6.474988 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015443 9.053648 8.998999 7.884237 6.673706 27 C 8.706300 9.618496 9.368549 8.137972 7.045778 28 C 10.083295 10.999968 10.732053 9.483126 8.411857 29 C 10.820304 11.833715 11.693547 10.504161 9.355607 30 C 10.279747 11.387020 11.407193 10.315771 9.085056 31 C 8.923804 10.050481 10.126103 9.084336 7.825448 32 H 8.968688 9.532406 9.245853 8.346843 7.705882 33 H 8.978004 10.028282 10.214235 9.379772 8.252038 34 H 5.148638 6.027103 5.843528 4.702625 3.516890 35 H 6.802563 8.064265 8.377793 7.511423 6.139608 36 H 2.909708 4.235064 5.267347 5.289229 4.294492 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285899 9.086453 8.704402 7.417406 6.422621 42 H 11.894851 12.899596 12.733654 11.524859 10.396033 43 H 10.990786 12.148264 12.253178 11.211702 9.951154 44 H 6.708171 7.877768 8.206300 7.444903 6.197094 45 H 5.311076 6.356373 6.567977 5.796171 4.630446 46 H 6.362434 7.338258 7.212607 6.061919 4.842201 47 H 6.749064 7.894660 8.045019 7.085706 5.785103 48 H 7.780556 8.868231 8.852732 7.736830 6.467286 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137081 5.135981 5.710396 6.256578 6.252266 33 H 3.395700 4.310156 4.740061 4.451087 3.559753 34 H 3.181703 3.591623 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234976 8.256373 9.528709 9.938645 9.113839 37 H 8.326487 9.154211 10.513598 11.136031 10.473295 38 H 10.034390 10.646068 12.028454 12.830153 12.335325 39 H 8.099959 8.171418 9.468225 10.583373 10.535035 40 H 5.844643 6.096424 7.444630 8.443655 8.269308 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176693 5.237499 4.263855 45 H 3.443715 4.433323 5.668795 6.124717 5.451709 46 H 3.360037 3.611561 4.716422 5.485152 5.324311 47 H 3.995879 4.610889 5.522436 5.912921 5.448105 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715363 0.000000 33 H 2.933299 4.152841 0.000000 34 H 4.416138 5.390225 5.247617 0.000000 35 H 2.804533 7.004050 4.398962 3.488096 0.000000 36 H 7.763951 9.350361 8.015655 5.249481 5.199870 37 H 9.099246 9.418163 9.050846 5.696334 6.829037 38 H 10.984228 10.354277 10.832752 7.057196 8.936681 39 H 9.376391 8.350364 9.752108 4.963152 8.037909 40 H 7.066462 7.169657 7.724013 2.689732 5.584947 41 H 3.358345 5.063896 5.009622 3.154519 4.414016 42 H 3.376744 6.939904 5.224881 6.904384 5.947381 43 H 2.129402 6.930804 3.786226 6.532395 4.530778 44 H 2.972314 5.153517 2.540629 3.533876 2.451020 45 H 4.130950 4.682958 3.704667 2.395960 3.255701 46 H 4.353307 7.438571 6.392992 2.552163 3.054041 47 H 4.500932 8.579352 6.691784 3.836281 2.508405 48 H 3.199533 7.594360 5.775834 3.651995 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263274 0.000000 38 H 4.685984 2.449230 0.000000 39 H 6.304234 4.943563 4.291632 0.000000 40 H 4.769036 4.285874 4.942337 2.465911 0.000000 41 H 8.175468 8.844553 10.137717 7.346897 5.421252 42 H 10.993853 12.214025 13.900810 11.565348 9.465167 43 H 9.610832 11.099797 13.062904 11.484703 9.181646 44 H 5.522434 6.720100 8.685360 7.982238 5.776338 45 H 4.826744 5.504219 7.207145 6.317630 4.271399 46 H 5.799759 6.801711 8.358201 6.287662 3.971316 47 H 5.429570 6.936198 8.818140 7.500520 5.133984 48 H 6.718142 8.072199 9.856838 7.990667 5.625372 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246963 4.715957 0.000000 45 H 4.478446 7.181599 6.118473 1.767023 0.000000 46 H 3.371164 6.436789 6.187901 4.651740 4.332319 47 H 4.719870 6.816330 6.074718 4.766469 4.906624 48 H 3.315581 5.103891 4.705188 4.427658 4.777180 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841206755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442675934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000171 0.000005913 0.000002342 2 9 0.000002961 0.000004436 0.000002069 3 9 -0.000002910 -0.000002557 -0.000001348 4 8 -0.000001139 -0.000001418 -0.000000521 5 7 0.000004673 -0.000001345 0.000000142 6 7 0.000004751 -0.000003827 -0.000000934 7 7 0.000007591 -0.000003260 -0.000000344 8 7 -0.000001509 0.000001356 0.000000276 9 7 -0.000003718 -0.000007617 -0.000003453 10 6 0.000006491 -0.000004819 -0.000001185 11 6 0.000006762 -0.000001014 0.000000233 12 6 0.000003274 0.000000590 0.000000588 13 6 0.000000248 0.000000961 0.000000292 14 6 -0.000001123 0.000003298 0.000001177 15 6 -0.000004237 0.000003477 0.000000904 16 6 -0.000001001 0.000003179 0.000001133 17 6 -0.000000255 0.000004263 0.000001675 18 6 -0.000001164 0.000001722 0.000000564 19 6 -0.000003254 -0.000006029 -0.000002671 20 6 -0.000001664 -0.000000178 -0.000000239 21 6 -0.000000834 -0.000000002 -0.000000057 22 6 -0.000001390 -0.000001814 -0.000000932 23 6 -0.000002708 -0.000004061 -0.000001868 24 6 -0.000003611 -0.000004308 -0.000002147 25 6 -0.000002900 -0.000002439 -0.000001287 26 6 0.000000139 0.000000852 0.000000253 27 6 -0.000001400 -0.000000935 -0.000000432 28 6 -0.000001424 -0.000000856 -0.000000544 29 6 -0.000000127 0.000001019 0.000000358 30 6 0.000001323 0.000002759 0.000001331 31 6 0.000001551 0.000002562 0.000001146 32 1 0.000006809 -0.000006913 -0.000001903 33 1 0.000007099 0.000000891 0.000001182 34 1 -0.000001356 -0.000001165 -0.000000737 35 1 -0.000000117 0.000004890 0.000001919 36 1 0.000000189 0.000005051 0.000002022 37 1 0.000000222 0.000001736 0.000000694 38 1 -0.000000742 -0.000001658 -0.000000734 39 1 -0.000004544 -0.000006025 -0.000002879 40 1 -0.000003630 -0.000002610 -0.000001428 41 1 -0.000002411 -0.000002348 -0.000001191 42 1 -0.000000238 0.000001002 0.000000350 43 1 0.000002438 0.000004242 0.000001936 44 1 0.000004246 0.000002406 0.000001462 45 1 0.000003291 0.000000039 0.000000371 46 1 -0.000005249 0.000001808 0.000000095 47 1 -0.000005178 0.000005192 0.000001433 48 1 -0.000004392 0.000003553 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007617 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000049 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 1.25D-10 DEPred=-2.62D-11 R=-4.75D+00 Trust test=-4.75D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00235 0.00287 0.00351 0.00699 Eigenvalues --- 0.00843 0.01137 0.01338 0.01685 0.01775 Eigenvalues --- 0.01830 0.01890 0.01950 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02283 Eigenvalues --- 0.02298 0.02314 0.02316 0.02326 0.02539 Eigenvalues --- 0.02594 0.02667 0.03384 0.03830 0.04716 Eigenvalues --- 0.04844 0.04979 0.05393 0.05452 0.05601 Eigenvalues --- 0.05696 0.05929 0.05973 0.06566 0.06943 Eigenvalues --- 0.07555 0.08310 0.08450 0.09609 0.12737 Eigenvalues --- 0.15014 0.15544 0.15792 0.15896 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16034 0.16076 0.16172 0.16445 0.17070 Eigenvalues --- 0.19203 0.19512 0.20842 0.22057 0.22262 Eigenvalues --- 0.22819 0.22908 0.23100 0.23625 0.24043 Eigenvalues --- 0.24227 0.24650 0.24968 0.25005 0.25077 Eigenvalues --- 0.25203 0.25724 0.25839 0.26379 0.26447 Eigenvalues --- 0.29516 0.30076 0.30498 0.31399 0.32670 Eigenvalues --- 0.33800 0.34206 0.34828 0.34953 0.34998 Eigenvalues --- 0.35077 0.35148 0.35391 0.35850 0.35950 Eigenvalues --- 0.35988 0.36005 0.36037 0.36087 0.36173 Eigenvalues --- 0.36414 0.36497 0.36636 0.37276 0.38550 Eigenvalues --- 0.39184 0.40195 0.41373 0.42424 0.42914 Eigenvalues --- 0.43242 0.43931 0.46121 0.46361 0.46977 Eigenvalues --- 0.47176 0.47371 0.47634 0.47981 0.48330 Eigenvalues --- 0.48846 0.49488 0.50619 0.52205 0.52851 Eigenvalues --- 0.53512 0.53969 0.54615 0.55834 0.60193 Eigenvalues --- 0.63692 0.67493 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.91720485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41184 0.58816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 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-0.00000 -0.00000 -3.14043 D97 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D98 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 -0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D105 0.02856 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.221839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103412 6.707358 2 9 0 -1.697001 11.031343 3.033318 3 9 0 2.321678 9.168297 -0.073678 4 8 0 1.177104 8.315083 4.493231 5 7 0 1.079503 11.286949 4.980478 6 7 0 2.365777 11.070345 5.323365 7 7 0 2.157533 13.025847 4.211449 8 7 0 -0.480710 7.326358 6.511798 9 7 0 3.577544 4.015319 12.028164 10 6 0 2.968085 12.140445 4.841984 11 6 0 0.976251 12.449064 4.316287 12 6 0 0.046936 10.313920 5.241100 13 6 0 0.063434 9.133612 4.239870 14 6 0 -1.258354 8.319587 4.396130 15 6 0 -1.263083 7.089969 3.487264 16 6 0 -1.428189 7.895643 5.824562 17 6 0 -2.170586 7.374869 8.072483 18 6 0 -0.877308 7.027776 7.795508 19 6 0 2.820985 4.525307 11.312746 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209783 6.269733 10.078393 22 6 0 0.686048 5.658902 10.933818 23 6 0 1.889906 5.153182 10.432335 24 6 0 2.181791 5.265553 9.070266 25 6 0 1.276015 5.876129 8.223186 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221570 9.170870 1.995444 28 6 0 1.318248 9.627100 0.694055 29 6 0 0.425104 10.532916 0.153628 30 6 0 -0.603147 11.000365 0.960310 31 6 0 -0.697121 10.542552 2.259206 32 1 0 4.028944 12.289688 4.956906 33 1 0 0.036017 12.825308 3.949071 34 1 0 0.990442 7.853038 5.328557 35 1 0 -2.085187 8.975605 4.125581 36 1 0 -2.727381 7.232327 8.982249 37 1 0 -1.128336 6.670719 10.482283 38 1 0 0.463853 5.576385 11.987638 39 1 0 3.111368 4.873664 8.683860 40 1 0 1.495465 5.957874 7.169243 41 1 0 1.937461 8.463527 2.382130 42 1 0 0.535744 10.864239 -0.867928 43 1 0 -1.327372 11.713816 0.596293 44 1 0 -0.907527 10.831621 5.209935 45 1 0 0.199414 9.921300 6.243553 46 1 0 -0.412941 6.452166 3.721829 47 1 0 -2.178838 6.518879 3.627763 48 1 0 -1.198185 7.387806 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646707 4.215435 4.784839 0.000000 5 N 5.382833 3.400844 5.619269 3.013125 0.000000 6 N 6.202812 4.663903 5.722570 3.113444 1.348698 7 N 7.487710 4.497052 5.768012 4.819952 2.185708 8 N 2.551088 5.225525 7.390170 2.792944 4.523880 9 N 9.328286 12.567922 13.213060 9.001405 10.430086 10 C 7.365003 5.124881 5.780592 4.238235 2.077108 11 C 6.296674 3.286672 5.643173 4.142638 1.342506 12 C 3.966933 2.903500 5.893536 2.414940 1.442534 13 C 3.993458 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752917 3.991088 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301390 17 C 1.711817 6.243978 9.474004 4.990198 5.952138 18 C 2.538353 6.275261 8.760105 4.096682 5.467547 19 C 8.171468 11.458169 12.306800 7.973113 9.426038 20 C 3.975386 7.547049 9.487654 4.770104 6.243073 21 C 4.688071 8.632372 10.857004 6.107450 7.267975 22 C 6.059508 9.846824 11.668595 6.984096 8.201950 23 C 6.748947 10.107627 11.255394 6.765993 8.246369 24 C 6.284006 9.205113 9.942972 5.590910 7.361971 25 C 4.971931 7.896188 8.987198 4.457672 6.311160 26 C 5.204324 2.363644 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602773 29 C 7.741323 3.611699 2.347519 4.931170 4.929025 30 C 6.834384 2.344107 3.602805 4.781377 4.367516 31 C 5.531727 1.355701 4.055130 3.669497 3.334043 32 H 8.284718 6.170095 6.161544 4.913804 3.115324 33 H 6.208095 2.657115 5.897499 4.684049 2.125844 34 H 4.137664 4.753114 5.717188 0.972676 3.452656 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133301 10.547549 6.047202 6.851752 37 H 4.410328 8.650173 11.382829 6.624781 7.513587 38 H 6.752839 10.705406 12.721191 8.010951 9.060346 39 H 7.106809 9.641890 9.785804 5.757266 7.679436 40 H 4.915327 7.282706 7.965510 3.580339 5.776050 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888821 43 H 7.270609 2.557632 4.499343 5.745425 5.019596 44 H 3.696766 2.323966 6.411785 3.345492 2.051405 45 H 3.625311 3.890269 6.706596 2.568937 2.057891 46 H 4.223607 4.805385 5.409379 2.567833 5.214089 47 H 3.538166 4.576884 6.401150 3.903554 5.931368 48 H 4.648459 3.724713 4.678645 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688506 0.000000 9 N 9.807961 12.012788 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864175 0.000000 11 C 2.201330 1.318749 5.760653 11.720402 2.083028 12 C 2.440485 3.587388 3.289166 9.909683 3.468228 13 C 3.197762 4.419905 2.953628 9.960091 4.223812 14 C 4.643356 5.818185 2.463186 10.008025 5.714940 15 C 5.690631 6.889101 3.133017 10.287473 6.726468 16 C 4.972334 6.463631 1.301575 8.865605 6.189591 17 C 6.464733 8.097762 2.300820 7.744352 7.717045 18 C 5.742078 7.617913 1.376355 6.843681 7.046258 19 C 8.883548 11.096296 6.464996 1.159436 9.994135 20 C 6.221874 8.289712 2.455755 5.377742 7.517189 21 C 7.231161 9.255825 3.729673 4.819526 8.484344 22 C 7.973857 10.081041 4.867853 3.501386 9.183057 23 C 7.832040 10.037425 5.070810 2.586411 9.013121 24 C 6.911492 9.155919 4.228662 3.501481 8.109301 25 C 6.047844 8.245579 2.849226 4.820530 7.316918 26 C 3.619711 4.165591 4.409662 11.309558 4.257381 27 C 3.999034 4.543958 5.166956 11.523271 4.468946 28 C 4.960925 4.962655 6.509670 12.847510 5.122907 29 C 5.548082 5.067735 7.178359 13.907607 5.570600 30 C 5.277845 4.721636 6.658254 13.739230 5.396376 31 C 4.364514 4.257589 5.336224 12.502403 4.760015 32 H 2.094568 2.144718 6.883990 10.893651 1.077452 33 H 3.224338 2.147066 6.088763 12.467159 3.140598 34 H 3.498948 5.419224 1.960036 8.142844 4.746545 35 H 5.062974 5.866218 3.314876 10.914292 6.005415 36 H 7.352419 8.954764 3.340584 7.705765 8.583109 37 H 7.627579 9.513566 4.076031 5.620160 8.860674 38 H 8.843837 10.901017 5.825755 3.483337 10.020901 39 H 7.088561 9.347211 4.861746 3.484027 8.221110 40 H 5.504731 7.690457 2.492037 5.631846 6.768230 41 H 3.953456 4.920326 4.918828 10.748135 4.542334 42 H 6.459381 5.753505 8.246826 14.915409 6.336251 43 H 6.033125 5.189927 7.413489 14.629173 6.054655 44 H 3.283957 3.899512 3.763495 10.633254 4.107162 45 H 2.619194 4.195461 2.695969 8.930515 3.815042 46 H 5.622612 7.075335 2.924506 9.531914 6.711379 47 H 6.651649 7.841266 3.442865 10.486681 7.717977 48 H 5.879070 6.795458 4.132721 11.228093 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054009 4.644583 4.772100 3.903873 4.682837 18 C 6.703061 4.263564 4.238173 3.656466 4.325928 19 C 10.730304 8.835626 8.880661 8.881281 9.192131 20 C 7.544531 5.242677 5.249535 4.912655 5.438138 21 C 8.531863 6.310370 6.508825 6.131029 6.724969 22 C 9.485897 7.381375 7.567708 7.321291 7.829318 23 C 9.564032 7.548422 7.584619 7.508224 7.869338 24 C 8.698073 6.686264 6.540798 6.558145 6.809226 25 C 7.652267 5.486115 5.286620 5.199987 5.509027 26 C 3.290235 2.527701 1.516850 2.516212 3.004203 27 C 4.024058 3.636015 2.525889 3.554996 3.567797 28 C 4.604454 4.771118 3.793533 4.696151 4.571906 29 C 4.615530 5.106206 4.334308 5.072640 5.081042 30 C 3.981935 4.383945 3.832051 4.406896 4.702363 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118616 6.635638 7.563232 33 H 1.077240 2.824274 3.703233 4.709223 5.898732 34 H 4.706203 2.637004 1.919493 2.478744 3.008490 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918487 5.584733 5.821829 4.936867 5.688523 37 H 8.708505 6.490314 6.815708 6.306895 7.008866 38 H 10.312415 8.254323 8.534759 8.253614 8.805090 39 H 9.001172 7.130198 6.869214 7.025203 7.145098 40 H 7.109465 4.979067 4.551620 4.566329 4.737952 41 H 4.533143 3.895093 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037267 43 H 4.436848 5.042088 4.676264 5.095519 5.453605 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184337 4.175263 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257516 6.734458 27 C 4.827998 7.187679 6.529846 10.533352 7.362482 28 C 6.071487 8.466741 7.874490 11.876157 8.738690 29 C 6.522989 8.911741 8.507680 12.897966 9.517530 30 C 5.829317 8.135360 7.910535 12.681640 9.046931 31 C 4.500261 6.782293 6.560241 11.425888 7.714578 32 H 7.059798 8.502731 7.734125 10.106507 8.040417 33 H 5.473843 7.181845 7.017166 11.439833 8.010371 34 H 2.469334 4.213060 3.202405 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847724 7.102207 6.268092 9.800311 6.919760 42 H 7.580172 9.971502 9.579681 13.920244 10.585971 43 H 6.474828 8.685095 8.601757 13.554552 9.808966 44 H 3.044474 4.662470 4.599494 9.534973 5.743869 45 H 2.632096 3.930164 3.455485 7.854050 4.314693 46 H 2.745149 4.782142 4.140269 8.473080 5.014240 47 H 2.699052 4.526403 4.395800 9.382511 5.560963 48 H 3.427902 5.713555 5.374890 10.150491 6.474978 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053641 8.998999 7.884247 6.673716 27 C 8.706287 9.618484 9.368544 8.137974 7.045782 28 C 10.083283 10.999955 10.732046 9.483127 8.411859 29 C 10.820295 11.833706 11.693545 10.504165 9.355612 30 C 10.279741 11.387015 11.407196 10.315781 9.085065 31 C 8.923798 10.050477 10.126108 9.084349 7.825460 32 H 8.968628 9.532353 9.245838 8.346866 7.705903 33 H 8.978005 10.028290 10.214261 9.379812 8.252075 34 H 5.148625 6.027092 5.843527 4.702635 3.516901 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909712 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285884 9.086437 8.704392 7.417405 6.422622 42 H 11.894841 12.899586 12.733650 11.524862 10.396037 43 H 10.990781 12.148262 12.253183 11.211714 9.951165 44 H 6.708171 7.877775 8.206325 7.444942 6.197132 45 H 5.311062 6.356370 6.567998 5.796214 4.630488 46 H 6.362426 7.338244 7.212582 6.061886 4.842169 47 H 6.749065 7.894655 8.044998 7.085672 5.785071 48 H 7.780551 8.868222 8.852713 7.736805 6.467263 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137107 5.136013 5.710441 6.256628 6.252312 33 H 3.395671 4.310117 4.740019 4.451049 3.559725 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234969 8.256367 9.528705 9.938641 9.113835 37 H 8.326470 9.154192 10.513580 11.136016 10.473281 38 H 10.034378 10.646051 12.028437 12.830140 12.335316 39 H 8.099975 8.171427 9.468232 10.583383 10.535052 40 H 5.844663 6.096438 7.444641 8.443668 8.269325 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360039 3.611563 4.716423 5.485153 5.324311 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038784 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715397 0.000000 33 H 2.933276 4.152841 0.000000 34 H 4.416138 5.390220 5.247607 0.000000 35 H 2.804533 7.004059 4.398963 3.488095 0.000000 36 H 7.763946 9.350305 8.015652 5.249472 5.199871 37 H 9.099232 9.418075 9.050830 5.696313 6.829035 38 H 10.984220 10.354202 10.832751 7.057181 8.936680 39 H 9.376410 8.350421 9.752161 4.963170 8.037911 40 H 7.066482 7.169715 7.724062 2.689762 5.584948 41 H 3.358345 5.063919 5.009583 3.154517 4.414017 42 H 3.376744 6.939960 5.224844 6.904383 5.947381 43 H 2.129402 6.930851 3.786207 6.532395 4.530778 44 H 2.972311 5.153516 2.540638 3.533881 2.451021 45 H 4.130950 4.682950 3.704674 2.395965 3.255695 46 H 4.353308 7.438577 6.392976 2.552157 3.054041 47 H 4.500931 8.579360 6.691776 3.836277 2.508405 48 H 3.199533 7.594378 5.775816 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175462 8.844532 10.137697 7.346902 5.421264 42 H 10.993850 12.214010 13.900796 11.565356 9.465177 43 H 9.610828 11.099785 13.062897 11.484721 9.181663 44 H 5.522421 6.720083 8.685359 7.982288 5.776389 45 H 4.826713 5.504182 7.207131 6.317689 4.271463 46 H 5.799767 6.801712 8.358191 6.287620 3.971271 47 H 5.429588 6.936213 8.818142 7.500475 5.133936 48 H 6.718152 8.072202 9.856832 7.990635 5.625341 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371166 6.436790 6.187901 4.651743 4.332316 47 H 4.719871 6.816329 6.074716 4.766472 4.906619 48 H 3.315581 5.103890 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840689677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442158884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000007 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1212 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005892 0.000002328 2 9 0.000002962 0.000004405 0.000002071 3 9 -0.000002922 -0.000002561 -0.000001322 4 8 -0.000001129 -0.000001373 -0.000000666 5 7 0.000004995 -0.000001268 0.000000050 6 7 0.000004753 -0.000003840 -0.000001001 7 7 0.000007568 -0.000003173 -0.000000384 8 7 -0.000001479 0.000001334 0.000000324 9 7 -0.000003715 -0.000007598 -0.000003420 10 6 0.000006434 -0.000004985 -0.000001113 11 6 0.000006628 -0.000000936 0.000000380 12 6 0.000003275 0.000000605 0.000000614 13 6 0.000000257 0.000000696 0.000000328 14 6 -0.000001200 0.000003277 0.000001150 15 6 -0.000004211 0.000003497 0.000000889 16 6 -0.000000922 0.000003268 0.000001180 17 6 -0.000000312 0.000004216 0.000001619 18 6 -0.000001087 0.000001807 0.000000532 19 6 -0.000003235 -0.000006047 -0.000002701 20 6 -0.000001638 -0.000000221 -0.000000239 21 6 -0.000000892 0.000000034 -0.000000086 22 6 -0.000001385 -0.000001872 -0.000000892 23 6 -0.000002686 -0.000004066 -0.000001913 24 6 -0.000003517 -0.000004308 -0.000002079 25 6 -0.000002970 -0.000002396 -0.000001302 26 6 0.000000168 0.000000826 0.000000353 27 6 -0.000001331 -0.000000940 -0.000000541 28 6 -0.000001398 -0.000000871 -0.000000482 29 6 -0.000000137 0.000001003 0.000000372 30 6 0.000001363 0.000002790 0.000001211 31 6 0.000001415 0.000002704 0.000001217 32 1 0.000006817 -0.000006920 -0.000001933 33 1 0.000007068 0.000000897 0.000001171 34 1 -0.000001379 -0.000001219 -0.000000640 35 1 -0.000000128 0.000004908 0.000001898 36 1 0.000000167 0.000005058 0.000002002 37 1 0.000000218 0.000001685 0.000000680 38 1 -0.000000758 -0.000001680 -0.000000724 39 1 -0.000004553 -0.000005993 -0.000002869 40 1 -0.000003621 -0.000002582 -0.000001425 41 1 -0.000002418 -0.000002374 -0.000001206 42 1 -0.000000253 0.000001006 0.000000356 43 1 0.000002460 0.000004230 0.000001945 44 1 0.000004173 0.000002437 0.000001426 45 1 0.000003245 0.000000077 0.000000420 46 1 -0.000005233 0.000001796 0.000000104 47 1 -0.000005184 0.000005191 0.000001432 48 1 -0.000004411 0.000003583 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007598 RMS 0.000002881 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 0.000000016 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= -1.36D-10 DEPred=-3.22D-11 R= 4.23D+00 Trust test= 4.23D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00237 0.00311 0.00353 0.00696 Eigenvalues --- 0.00844 0.01140 0.01339 0.01686 0.01778 Eigenvalues --- 0.01832 0.01893 0.01950 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02298 0.02314 0.02316 0.02326 0.02551 Eigenvalues --- 0.02598 0.02672 0.03385 0.03851 0.04718 Eigenvalues --- 0.04847 0.04978 0.05393 0.05455 0.05603 Eigenvalues --- 0.05697 0.05955 0.05972 0.06572 0.06982 Eigenvalues --- 0.07566 0.08351 0.08463 0.09614 0.12753 Eigenvalues --- 0.15070 0.15578 0.15822 0.15894 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16020 Eigenvalues --- 0.16034 0.16078 0.16172 0.16470 0.17074 Eigenvalues --- 0.19212 0.19518 0.20823 0.22057 0.22254 Eigenvalues --- 0.22844 0.22908 0.23106 0.23629 0.24037 Eigenvalues --- 0.24223 0.24647 0.24968 0.25006 0.25066 Eigenvalues --- 0.25204 0.25718 0.25855 0.26382 0.26504 Eigenvalues --- 0.29563 0.30081 0.30513 0.31420 0.32678 Eigenvalues --- 0.33818 0.34182 0.34839 0.34957 0.35002 Eigenvalues --- 0.35081 0.35157 0.35396 0.35852 0.35950 Eigenvalues --- 0.35988 0.36005 0.36037 0.36091 0.36180 Eigenvalues --- 0.36413 0.36497 0.36636 0.37278 0.38542 Eigenvalues --- 0.39194 0.40216 0.41400 0.42427 0.42916 Eigenvalues --- 0.43265 0.43953 0.46123 0.46355 0.47002 Eigenvalues --- 0.47202 0.47386 0.47637 0.47975 0.48346 Eigenvalues --- 0.48844 0.49516 0.50636 0.52197 0.52874 Eigenvalues --- 0.53551 0.53977 0.54626 0.55816 0.60197 Eigenvalues --- 0.63695 0.67424 1.29159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.90635145D-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= 1.76949336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 -0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00000 -0.00000 1.24524 D6 -0.84945 -0.00000 0.00000 -0.00001 -0.00001 -0.84946 D7 -2.93283 -0.00000 0.00000 -0.00001 -0.00001 -2.93284 D8 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 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0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.629417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902696 8.103398 6.707353 2 9 0 -1.696993 11.031350 3.033328 3 9 0 2.321670 9.168296 -0.073684 4 8 0 1.177102 8.315071 4.493225 5 7 0 1.079512 11.286942 4.980475 6 7 0 2.365790 11.070330 5.323338 7 7 0 2.157533 13.025847 4.211450 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577546 4.015341 12.028176 10 6 0 2.968093 12.140435 4.841960 11 6 0 0.976251 12.449065 4.316299 12 6 0 0.046946 10.313912 5.241102 13 6 0 0.063436 9.133606 4.239869 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263092 7.089971 3.487261 16 6 0 -1.428190 7.895640 5.824561 17 6 0 -2.170592 7.374856 8.072478 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820986 4.525323 11.312756 20 6 0 0.069019 6.385150 8.712404 21 6 0 -0.209794 6.269719 10.078391 22 6 0 0.686038 5.658894 10.933819 23 6 0 1.889906 5.153192 10.432341 24 6 0 2.181800 5.265576 9.070275 25 6 0 1.276023 5.876147 8.223192 26 6 0 0.193142 9.629452 2.812232 27 6 0 1.221567 9.170867 1.995441 28 6 0 1.318245 9.627102 0.694054 29 6 0 0.425103 10.532924 0.153632 30 6 0 -0.603143 11.000375 0.960317 31 6 0 -0.697117 10.542557 2.259212 32 1 0 4.028955 12.289673 4.956867 33 1 0 0.036012 12.825315 3.949104 34 1 0 0.990442 7.853028 5.328552 35 1 0 -2.085186 8.975609 4.125583 36 1 0 -2.727390 7.232309 8.982242 37 1 0 -1.128355 6.670691 10.482276 38 1 0 0.463836 5.576366 11.987637 39 1 0 3.111385 4.873702 8.683874 40 1 0 1.495480 5.957901 7.169251 41 1 0 1.937456 8.463519 2.382122 42 1 0 0.535743 10.864250 -0.867923 43 1 0 -1.327365 11.713831 0.596305 44 1 0 -0.907517 10.831614 5.209945 45 1 0 0.199430 9.921289 6.243553 46 1 0 -0.412952 6.452163 3.721823 47 1 0 -2.178849 6.518885 3.627760 48 1 0 -1.198194 7.387811 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850266 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382846 3.400836 5.619265 3.013130 0.000000 6 N 6.202832 4.663890 5.722545 3.113442 1.348698 7 N 7.487720 4.497039 5.768016 4.819963 2.185708 8 N 2.551088 5.225521 7.390173 2.792944 4.523877 9 N 9.328286 12.567913 13.213069 9.001405 10.430074 10 C 7.365020 5.124866 5.780573 4.238239 2.077108 11 C 6.296680 3.286665 5.643186 4.142650 1.342506 12 C 3.966945 2.903499 5.893535 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752909 3.991089 5.463542 2.909876 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243979 9.474007 4.990202 5.952148 18 C 2.538354 6.275259 8.760108 4.096685 5.467550 19 C 8.171469 11.458160 12.306808 7.973114 9.426027 20 C 3.975386 7.547044 9.487659 4.770106 6.243072 21 C 4.688070 8.632369 10.857012 6.107457 7.267983 22 C 6.059507 9.846820 11.668604 6.984101 8.201954 23 C 6.748948 10.107620 11.255401 6.765994 8.246361 24 C 6.284007 9.205102 9.942976 5.590906 7.361952 25 C 4.971932 7.896178 8.987201 4.457667 6.311144 26 C 5.204327 2.363644 3.615496 2.349790 2.869531 27 C 6.352255 3.613391 2.343398 2.640699 3.661746 28 C 7.503185 4.066421 1.344167 4.021822 4.602768 29 C 7.741324 3.611699 2.347519 4.931170 4.929017 30 C 6.834386 2.344108 3.602805 4.781377 4.367507 31 C 5.531730 1.355701 4.055130 3.669497 3.334036 32 H 8.284738 6.170077 6.161514 4.913805 3.115324 33 H 6.208095 2.657116 5.897529 4.684064 2.125844 34 H 4.137668 4.753113 5.717190 0.972676 3.452659 35 H 2.845103 2.360039 6.090267 3.348731 4.011036 36 H 2.442263 7.133302 10.547552 6.047206 6.851765 37 H 4.410327 8.650175 11.382839 6.624791 7.513605 38 H 6.752839 10.705404 12.721202 8.010959 9.060355 39 H 7.106810 9.641877 9.785806 5.757257 7.679409 40 H 4.915329 7.282694 7.965510 3.580326 5.776023 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765271 4.498088 2.587781 5.970893 5.888813 43 H 7.270611 2.557633 4.499343 5.745425 5.019585 44 H 3.696773 2.323968 6.411787 3.345492 2.051405 45 H 3.625331 3.890270 6.706593 2.568935 2.057892 46 H 4.223600 4.805386 5.409382 2.567832 5.214090 47 H 3.538154 4.576885 6.401151 3.903553 5.931368 48 H 4.648452 3.724714 4.678646 3.272332 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688505 0.000000 9 N 9.807960 12.012779 7.606753 0.000000 10 C 1.318946 1.355915 6.152881 10.864174 0.000000 11 C 2.201330 1.318749 5.760649 11.720387 2.083028 12 C 2.440485 3.587388 3.289159 9.909668 3.468228 13 C 3.197756 4.419908 2.953626 9.960087 4.223810 14 C 4.643353 5.818185 2.463187 10.008027 5.714938 15 C 5.690626 6.889103 3.133022 10.287485 6.726464 16 C 4.972340 6.463633 1.301575 8.865606 6.189596 17 C 6.464755 8.097771 2.300820 7.744352 7.717064 18 C 5.742091 7.617917 1.376355 6.843682 7.046269 19 C 8.883549 11.096288 6.464997 1.159436 9.994136 20 C 6.221884 8.289712 2.455756 5.377742 7.517198 21 C 7.231185 9.255836 3.729673 4.819526 8.484367 22 C 7.973876 10.081048 4.867854 3.501386 9.183076 23 C 7.832043 10.037420 5.070811 2.586411 9.013124 24 C 6.911480 9.155903 4.228662 3.501482 8.109290 25 C 6.047834 8.245565 2.849226 4.820530 7.316908 26 C 3.619694 4.165591 4.409661 11.309556 4.257369 27 C 3.999013 4.543963 5.166957 11.523275 4.468933 28 C 4.960900 4.962655 6.509671 12.847515 5.122887 29 C 5.548057 5.067728 7.178360 13.907609 5.570576 30 C 5.277822 4.721624 6.658253 13.739227 5.396352 31 C 4.364495 4.257580 5.336222 12.502398 4.759997 32 H 2.094568 2.144718 6.883995 10.893657 1.077452 33 H 3.224338 2.147066 6.088755 12.467138 3.140598 34 H 3.498949 5.419231 1.960036 8.142844 4.746550 35 H 5.062969 5.866214 3.314875 10.914292 6.005410 36 H 7.352446 8.954775 3.340584 7.705765 8.583132 37 H 7.627616 9.513587 4.076032 5.620160 8.860709 38 H 8.843865 10.901030 5.825756 3.483337 10.020928 39 H 7.088534 9.347185 4.861747 3.484028 8.221085 40 H 5.504704 7.690433 2.492037 5.631846 6.768205 41 H 3.953439 4.920336 4.918830 10.748141 4.542326 42 H 6.459354 5.753497 8.246827 14.915411 6.336224 43 H 6.033103 5.189911 7.413488 14.629168 6.054630 44 H 3.283958 3.899510 3.763483 10.633233 4.107162 45 H 2.619200 4.195461 2.695962 8.930496 3.815045 46 H 5.622608 7.075340 2.924513 9.531930 6.711379 47 H 6.651645 7.841266 3.442872 10.486697 7.717974 48 H 5.879059 6.795459 4.132725 11.228106 6.760457 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867013 3.896916 2.550007 1.529059 0.000000 16 C 5.365619 2.892143 2.503748 1.499663 2.477767 17 C 7.054013 4.644590 4.772104 3.903873 4.682833 18 C 6.703060 4.263562 4.238173 3.656466 4.325931 19 C 10.730290 8.835612 8.880658 8.881283 9.192142 20 C 7.544525 5.242670 5.249534 4.912656 5.438144 21 C 8.531865 6.310371 6.508828 6.131030 6.724972 22 C 9.485895 7.381372 7.567709 7.321293 7.829324 23 C 9.564020 7.548410 7.584616 7.508226 7.869349 24 C 8.698054 6.686244 6.540791 6.558147 6.809240 25 C 7.652250 5.486096 5.286613 5.199989 5.509040 26 C 3.290243 2.527701 1.516850 2.516212 3.004204 27 C 4.024071 3.636015 2.525889 3.554996 3.567798 28 C 4.604465 4.771117 3.793533 4.696151 4.571908 29 C 4.615535 5.106204 4.334308 5.072641 5.081044 30 C 3.981935 4.383944 3.832050 4.406896 4.702365 31 C 3.265967 3.081814 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118612 6.635635 7.563226 33 H 1.077240 2.824274 3.703244 4.709226 5.898741 34 H 4.706209 2.637002 1.919492 2.478745 3.008492 35 H 4.633968 2.753438 2.157452 1.089591 2.153816 36 H 7.918492 5.584742 5.821833 4.936867 5.688518 37 H 8.708516 6.490324 6.815715 6.306896 7.008865 38 H 10.312418 8.254324 8.534763 8.253616 8.805093 39 H 9.001146 7.130172 6.869204 7.025205 7.145116 40 H 7.109440 4.979040 4.551608 4.566330 4.737969 41 H 4.533159 3.895093 2.722534 3.780232 3.653966 42 H 5.438919 6.153209 5.413662 6.115910 6.037269 43 H 4.436843 5.042087 4.676264 5.095519 5.453607 44 H 2.638812 1.086272 2.183353 2.663769 4.134485 45 H 3.272218 1.087342 2.157241 2.846675 4.213369 46 H 6.184344 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827999 7.187682 6.529848 10.533355 7.362484 28 C 6.071488 8.466743 7.874492 11.876161 8.738693 29 C 6.522990 8.911742 8.507681 12.897967 9.517531 30 C 5.829318 8.135362 7.910535 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425883 7.714576 32 H 7.059805 8.502755 7.734141 10.106515 8.040432 33 H 5.473840 7.181840 7.017158 11.439813 8.010359 34 H 2.469336 4.213064 3.202408 7.087680 3.801860 35 H 2.117664 4.260010 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598753 2.934347 37 H 4.825424 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847726 7.102210 6.268095 9.800318 6.919764 42 H 7.580173 9.971504 9.579682 13.920246 10.585973 43 H 6.474828 8.685096 8.601756 13.554548 9.808964 44 H 3.044470 4.662471 4.599486 9.534954 5.743856 45 H 2.632101 3.930177 3.455485 7.854032 4.314685 46 H 2.745149 4.782139 4.140272 8.473095 5.014248 47 H 2.699052 4.526397 4.395803 9.382527 5.560971 48 H 3.427902 5.713552 5.374892 10.150503 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998999 7.884242 6.673711 27 C 8.706293 9.618490 9.368547 8.137974 7.045781 28 C 10.083289 10.999961 10.732050 9.483128 8.411859 29 C 10.820299 11.833710 11.693546 10.504164 9.355610 30 C 10.279742 11.387016 11.407194 10.315776 9.085061 31 C 8.923799 10.050477 10.126104 9.084342 7.825454 32 H 8.968659 9.532381 9.245848 8.346858 7.705896 33 H 8.977997 10.028279 10.214243 9.379790 8.252055 34 H 5.148631 6.027097 5.843527 4.702630 3.516896 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909710 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285892 9.086445 8.704398 7.417407 6.422623 42 H 11.894845 12.899590 12.733652 11.524861 10.396036 43 H 10.990781 12.148261 12.253180 11.211708 9.951160 44 H 6.708165 7.877765 8.206307 7.444918 6.197109 45 H 5.311065 6.356366 6.567983 5.796189 4.630464 46 H 6.362431 7.338252 7.212596 6.061903 4.842185 47 H 6.749067 7.894660 8.045012 7.085691 5.785089 48 H 7.780554 8.868227 8.852724 7.736818 6.467275 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137090 5.135993 5.710412 6.256595 6.252282 33 H 3.395690 4.310143 4.740047 4.451074 3.559743 34 H 3.181703 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234972 8.256370 9.528707 9.938643 9.113836 37 H 8.326476 9.154201 10.513588 11.136022 10.473286 38 H 10.034382 10.646059 12.028445 12.830145 12.335319 39 H 8.099968 8.171424 9.468230 10.583380 10.535044 40 H 5.844655 6.096433 7.444638 8.443664 8.269318 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176692 5.237499 4.263855 45 H 3.443716 4.433324 5.668795 6.124718 5.451709 46 H 3.360040 3.611564 4.716425 5.485155 5.324313 47 H 3.995879 4.610889 5.522437 5.912921 5.448105 48 H 2.664136 3.038784 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715375 0.000000 33 H 2.933291 4.152841 0.000000 34 H 4.416138 5.390225 5.247614 0.000000 35 H 2.804533 7.004054 4.398962 3.488095 0.000000 36 H 7.763947 9.350335 8.015646 5.249477 5.199870 37 H 9.099237 9.418119 9.050829 5.696323 6.829035 38 H 10.984221 10.354240 10.832742 7.057188 8.936680 39 H 9.376401 8.350398 9.752134 4.963161 8.037910 40 H 7.066473 7.169691 7.724039 2.689748 5.584948 41 H 3.358345 5.063904 5.009609 3.154518 4.414016 42 H 3.376745 6.939923 5.224869 6.904384 5.947381 43 H 2.129402 6.930819 3.786219 6.532395 4.530778 44 H 2.972314 5.153517 2.540632 3.533877 2.451020 45 H 4.130950 4.682955 3.704669 2.395961 3.255699 46 H 4.353310 7.438574 6.392988 2.552159 3.054041 47 H 4.500932 8.579356 6.691781 3.836279 2.508405 48 H 3.199535 7.594367 5.775828 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175466 8.844542 10.137708 7.346902 5.421261 42 H 10.993852 12.214016 13.900802 11.565354 9.465174 43 H 9.610829 11.099788 13.062898 11.484713 9.181655 44 H 5.522423 6.720084 8.685352 7.982260 5.776362 45 H 4.826728 5.504196 7.207132 6.317656 4.271429 46 H 5.799763 6.801712 8.358197 6.287642 3.971294 47 H 5.429581 6.936208 8.818144 7.500499 5.133961 48 H 6.718148 8.072201 9.856836 7.990652 5.625356 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246963 4.715957 0.000000 45 H 4.478446 7.181600 6.118474 1.767023 0.000000 46 H 3.371167 6.436793 6.187904 4.651741 4.332317 47 H 4.719871 6.816331 6.074718 4.766470 4.906622 48 H 3.315580 5.103892 4.705190 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841986896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443456069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000007 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2591 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3556 3308. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000156 0.000005905 0.000002323 2 9 0.000002983 0.000004391 0.000002048 3 9 -0.000002878 -0.000002576 -0.000001358 4 8 -0.000001128 -0.000001409 -0.000000637 5 7 0.000004759 -0.000001355 0.000000064 6 7 0.000004680 -0.000003799 -0.000000907 7 7 0.000007649 -0.000003216 -0.000000405 8 7 -0.000001500 0.000001304 0.000000338 9 7 -0.000003727 -0.000007611 -0.000003446 10 6 0.000006502 -0.000004816 -0.000001170 11 6 0.000006703 -0.000001053 0.000000356 12 6 0.000003288 0.000000629 0.000000616 13 6 0.000000230 0.000000864 0.000000286 14 6 -0.000001163 0.000003278 0.000001143 15 6 -0.000004218 0.000003470 0.000000865 16 6 -0.000000972 0.000003292 0.000001139 17 6 -0.000000200 0.000004228 0.000001628 18 6 -0.000001127 0.000001759 0.000000631 19 6 -0.000003078 -0.000006140 -0.000002535 20 6 -0.000001663 -0.000000193 -0.000000264 21 6 -0.000000837 0.000000040 -0.000000136 22 6 -0.000001516 -0.000001785 -0.000000851 23 6 -0.000002792 -0.000004011 -0.000001947 24 6 -0.000003518 -0.000004306 -0.000002258 25 6 -0.000003032 -0.000002388 -0.000001283 26 6 0.000000106 0.000000875 0.000000295 27 6 -0.000001423 -0.000000901 -0.000000436 28 6 -0.000001427 -0.000000841 -0.000000511 29 6 -0.000000148 0.000001011 0.000000362 30 6 0.000001323 0.000002764 0.000001323 31 6 0.000001558 0.000002581 0.000001210 32 1 0.000006798 -0.000006923 -0.000001911 33 1 0.000007094 0.000000892 0.000001156 34 1 -0.000001363 -0.000001210 -0.000000660 35 1 -0.000000116 0.000004885 0.000001916 36 1 0.000000175 0.000005059 0.000001997 37 1 0.000000234 0.000001703 0.000000690 38 1 -0.000000729 -0.000001672 -0.000000725 39 1 -0.000004534 -0.000006036 -0.000002866 40 1 -0.000003619 -0.000002611 -0.000001421 41 1 -0.000002395 -0.000002375 -0.000001204 42 1 -0.000000247 0.000001001 0.000000349 43 1 0.000002449 0.000004234 0.000001925 44 1 0.000004245 0.000002416 0.000001450 45 1 0.000003251 0.000000079 0.000000383 46 1 -0.000005244 0.000001804 0.000000099 47 1 -0.000005181 0.000005193 0.000001434 48 1 -0.000004407 0.000003570 0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007649 RMS 0.000002882 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 0.000000048 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= -2.46D-11 DEPred=-2.63D-12 R= 9.34D+00 Trust test= 9.34D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00234 0.00287 0.00347 0.00696 Eigenvalues --- 0.00845 0.01135 0.01338 0.01685 0.01773 Eigenvalues --- 0.01830 0.01889 0.01950 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02298 0.02314 0.02316 0.02326 0.02541 Eigenvalues --- 0.02594 0.02665 0.03385 0.03827 0.04718 Eigenvalues --- 0.04844 0.04974 0.05392 0.05451 0.05601 Eigenvalues --- 0.05696 0.05927 0.05972 0.06564 0.06929 Eigenvalues --- 0.07559 0.08322 0.08449 0.09609 0.12737 Eigenvalues --- 0.15004 0.15547 0.15795 0.15895 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16033 0.16076 0.16173 0.16448 0.17078 Eigenvalues --- 0.19205 0.19512 0.20845 0.22056 0.22256 Eigenvalues --- 0.22824 0.22896 0.23107 0.23626 0.24042 Eigenvalues --- 0.24232 0.24649 0.24968 0.25005 0.25062 Eigenvalues --- 0.25207 0.25720 0.25844 0.26390 0.26456 Eigenvalues --- 0.29520 0.30083 0.30496 0.31384 0.32667 Eigenvalues --- 0.33804 0.34198 0.34830 0.34953 0.34999 Eigenvalues --- 0.35077 0.35145 0.35392 0.35851 0.35950 Eigenvalues --- 0.35989 0.36007 0.36038 0.36085 0.36174 Eigenvalues --- 0.36413 0.36497 0.36636 0.37281 0.38551 Eigenvalues --- 0.39171 0.40198 0.41401 0.42436 0.42911 Eigenvalues --- 0.43243 0.43921 0.46119 0.46351 0.46978 Eigenvalues --- 0.47165 0.47370 0.47633 0.47974 0.48330 Eigenvalues --- 0.48845 0.49490 0.50637 0.52184 0.52832 Eigenvalues --- 0.53511 0.53970 0.54623 0.55824 0.60191 Eigenvalues --- 0.63683 0.67492 1.29138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.61743387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33606762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.389342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902677 8.103441 6.707368 2 9 0 -1.697017 11.031326 3.033299 3 9 0 2.321700 9.168308 -0.073664 4 8 0 1.177108 8.315103 4.493243 5 7 0 1.079483 11.286963 4.980484 6 7 0 2.365749 11.070373 5.323407 7 7 0 2.157520 13.025856 4.211455 8 7 0 -0.480709 7.326351 6.511795 9 7 0 3.577537 4.015276 12.028142 10 6 0 2.968062 12.140470 4.842025 11 6 0 0.976239 12.449066 4.316272 12 6 0 0.046916 10.313931 5.241096 13 6 0 0.063431 9.133619 4.239871 14 6 0 -1.258351 8.319582 4.396128 15 6 0 -1.263063 7.089960 3.487268 16 6 0 -1.428186 7.895644 5.824562 17 6 0 -2.170571 7.374899 8.072493 18 6 0 -0.877301 7.027785 7.795510 19 6 0 2.820980 4.525273 11.312728 20 6 0 0.069026 6.385152 8.712401 21 6 0 -0.209751 6.269780 10.078400 22 6 0 0.686077 5.658939 10.933821 23 6 0 1.889905 5.153161 10.432322 24 6 0 2.181763 5.265486 9.070243 25 6 0 1.275990 5.876074 8.223168 26 6 0 0.193141 9.629455 2.812231 27 6 0 1.221580 9.170879 1.995452 28 6 0 1.318261 9.627104 0.694062 29 6 0 0.425109 10.532907 0.153625 30 6 0 -0.603151 11.000348 0.960298 31 6 0 -0.697128 10.542541 2.259196 32 1 0 4.028917 12.289722 4.956972 33 1 0 0.036011 12.825296 3.949026 34 1 0 0.990444 7.853054 5.328566 35 1 0 -2.085188 8.975591 4.125572 36 1 0 -2.727362 7.232368 8.982264 37 1 0 -1.128279 6.670813 10.482300 38 1 0 0.463904 5.576457 11.987648 39 1 0 3.111316 4.873552 8.683827 40 1 0 1.495418 5.957784 7.169218 41 1 0 1.937477 8.463547 2.382146 42 1 0 0.535752 10.864226 -0.867932 43 1 0 -1.327382 11.713789 0.596274 44 1 0 -0.907549 10.831627 5.209918 45 1 0 0.199383 9.921315 6.243552 46 1 0 -0.412918 6.452164 3.721841 47 1 0 -2.178814 6.518863 3.627763 48 1 0 -1.198161 7.387793 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850248 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646698 4.215435 4.784839 0.000000 5 N 5.382800 3.400857 5.619272 3.013119 0.000000 6 N 6.202769 4.663924 5.722601 3.113448 1.348698 7 N 7.487680 4.497072 5.768005 4.819939 2.185708 8 N 2.551088 5.225531 7.390167 2.792944 4.523887 9 N 9.328285 12.567938 13.213045 9.001404 10.430109 10 C 7.364964 5.124905 5.780616 4.238231 2.077108 11 C 6.296649 3.286686 5.643153 4.142623 1.342506 12 C 3.966903 2.903502 5.893536 2.414939 1.442534 13 C 3.993445 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066477 5.789313 2.437398 3.822602 15 C 3.752935 3.991086 5.463543 2.909879 5.033096 16 C 1.731084 4.206651 7.104251 2.955657 4.301384 17 C 1.711817 6.243971 9.474001 4.990188 5.952110 18 C 2.538353 6.275263 8.760100 4.096676 5.467538 19 C 8.171468 11.458183 12.306786 7.973112 9.426058 20 C 3.975386 7.547054 9.487646 4.770099 6.243074 21 C 4.688072 8.632365 10.856985 6.107431 7.267943 22 C 6.059509 9.846822 11.668575 6.984079 8.201929 23 C 6.748946 10.107639 11.255381 6.765990 8.246384 24 C 6.284003 9.205136 9.942969 5.590924 7.362020 25 C 4.971929 7.896210 8.987199 4.457688 6.311207 26 C 5.204316 2.363644 3.615496 2.349790 2.869540 27 C 6.352250 3.613391 2.343398 2.640699 3.661751 28 C 7.503181 4.066421 1.344167 4.021821 4.602778 29 C 7.741319 3.611699 2.347519 4.931170 4.929034 30 C 6.834377 2.344107 3.602805 4.781377 4.367528 31 C 5.531717 1.355701 4.055129 3.669497 3.334055 32 H 8.284675 6.170122 6.161584 4.913803 3.115324 33 H 6.208080 2.657118 5.897455 4.684028 2.125843 34 H 4.137655 4.753116 5.717187 0.972676 3.452654 35 H 2.845102 2.360038 6.090270 3.348731 4.011042 36 H 2.442264 7.133293 10.547546 6.047190 6.851718 37 H 4.410331 8.650152 11.382803 6.624749 7.513523 38 H 6.752842 10.705397 12.721165 8.010927 9.060307 39 H 7.106806 9.641924 9.785809 5.757293 7.679513 40 H 4.915322 7.282739 7.965522 3.580379 5.776132 41 H 6.501102 4.497448 2.583663 2.248761 3.931819 42 H 8.765267 4.498087 2.587781 5.970893 5.888830 43 H 7.270601 2.557632 4.499343 5.745425 5.019609 44 H 3.696741 2.323964 6.411780 3.345492 2.051406 45 H 3.625268 3.890268 6.706599 2.568939 2.057890 46 H 4.223623 4.805385 5.409384 2.567836 5.214088 47 H 3.538196 4.576881 6.401153 3.903555 5.931369 48 H 4.648476 3.724711 4.678647 3.272333 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688510 0.000000 9 N 9.807971 12.012810 7.606751 0.000000 10 C 1.318946 1.355915 6.152877 10.864185 0.000000 11 C 2.201330 1.318749 5.760662 11.720431 2.083029 12 C 2.440485 3.587388 3.289178 9.909709 3.468227 13 C 3.197770 4.419902 2.953632 9.960097 4.223817 14 C 4.643360 5.818187 2.463185 10.008021 5.714943 15 C 5.690639 6.889101 3.133005 10.287449 6.726473 16 C 4.972323 6.463627 1.301575 8.865604 6.189582 17 C 6.464689 8.097734 2.300820 7.744351 7.717004 18 C 5.742054 7.617903 1.376355 6.843681 7.046236 19 C 8.883555 11.096313 6.464994 1.159436 9.994141 20 C 6.221858 8.289709 2.455755 5.377741 7.517174 21 C 7.231103 9.255786 3.729670 4.819526 8.484287 22 C 7.973811 10.081013 4.867850 3.501387 9.183010 23 C 7.832040 10.037437 5.070808 2.586412 9.013120 24 C 6.911537 9.155968 4.228662 3.501482 8.109347 25 C 6.047887 8.245625 2.849227 4.820530 7.316960 26 C 3.619734 4.165592 4.409663 11.309560 4.257399 27 C 3.999060 4.543952 5.166955 11.523265 4.468965 28 C 4.960957 4.962654 6.509668 12.847502 5.122934 29 C 5.548117 5.067745 7.178359 13.907605 5.570634 30 C 5.277877 4.721653 6.658255 13.739234 5.396410 31 C 4.364540 4.257603 5.336226 12.502410 4.760042 32 H 2.094568 2.144718 6.883985 10.893651 1.077452 33 H 3.224338 2.147066 6.088775 12.467196 3.140598 34 H 3.498947 5.419215 1.960035 8.142843 4.746539 35 H 5.062979 5.866225 3.314877 10.914293 6.005423 36 H 7.352366 8.954730 3.340584 7.705764 8.583059 37 H 7.627485 9.513492 4.076026 5.620161 8.860579 38 H 8.843768 10.900966 5.825752 3.483337 10.020828 39 H 7.088644 9.347293 4.861748 3.484027 8.221196 40 H 5.504822 7.690539 2.492039 5.631847 6.768317 41 H 3.953477 4.920311 4.918825 10.748123 4.542343 42 H 6.459417 5.753517 8.246825 14.915404 6.336288 43 H 6.033157 5.189952 7.413491 14.629181 6.054692 44 H 3.283955 3.899515 3.763514 10.633289 4.107162 45 H 2.619187 4.195461 2.695981 8.930548 3.815038 46 H 5.622620 7.075330 2.924490 9.531882 6.711383 47 H 6.651655 7.841266 3.442853 10.486652 7.717982 48 H 5.879083 6.795459 4.132710 11.228067 6.760476 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.695999 2.528857 1.560186 0.000000 15 C 5.867005 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892138 2.503746 1.499663 2.477768 17 C 7.053991 4.644563 4.772091 3.903874 4.682846 18 C 6.703059 4.263562 4.238169 3.656465 4.325925 19 C 10.730330 8.835650 8.880667 8.881277 9.192108 20 C 7.544537 5.242685 5.249535 4.912653 5.438127 21 C 8.531839 6.310352 6.508811 6.131025 6.724967 22 C 9.485883 7.381368 7.567698 7.321287 7.829311 23 C 9.564052 7.548443 7.584623 7.508220 7.869318 24 C 8.698124 6.686310 6.540816 6.558143 6.809196 25 C 7.652315 5.486160 5.286639 5.199986 5.508998 26 C 3.290227 2.527701 1.516850 2.516213 3.004204 27 C 4.024041 3.636015 2.525889 3.554998 3.567800 28 C 4.604439 4.771118 3.793533 4.696152 4.571908 29 C 4.615522 5.106206 4.334308 5.072641 5.081042 30 C 3.981936 4.383946 3.832051 4.406895 4.702361 31 C 3.265969 3.081816 2.546878 3.134166 3.707933 32 H 3.123256 4.454303 5.118623 6.635643 7.563241 33 H 1.077240 2.824274 3.703219 4.709218 5.898721 34 H 4.706195 2.637008 1.919494 2.478743 3.008486 35 H 4.633976 2.753437 2.157453 1.089591 2.153817 36 H 7.918465 5.584710 5.821818 4.936868 5.688535 37 H 8.708450 6.490270 6.815680 6.306888 7.008874 38 H 10.312384 8.254302 8.534742 8.253609 8.805087 39 H 9.001250 7.130264 6.869244 7.025202 7.145060 40 H 7.109542 4.979139 4.551657 4.566329 4.737910 41 H 4.533121 3.895092 2.722534 3.780234 3.653970 42 H 5.438908 6.153211 5.413662 6.115910 6.037267 43 H 4.436855 5.042090 4.676264 5.095518 5.453603 44 H 2.638820 1.086271 2.183353 2.663773 4.134488 45 H 3.272223 1.087342 2.157241 2.846667 4.213363 46 H 6.184330 4.175263 2.772266 2.157932 1.088373 47 H 6.752460 4.686070 3.498469 2.163383 1.088343 48 H 5.818614 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708397 1.398922 22 C 5.964687 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140597 3.761378 2.479111 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257517 6.734457 27 C 4.827998 7.187674 6.529841 10.533346 7.362476 28 C 6.071487 8.466737 7.874486 11.876149 8.738684 29 C 6.522989 8.911736 8.507677 12.897963 9.517527 30 C 5.829316 8.135355 7.910534 12.681644 9.046931 31 C 4.500260 6.782287 6.560240 11.425894 7.714579 32 H 7.059788 8.502683 7.734097 10.106504 8.040394 33 H 5.473845 7.181839 7.017173 11.439867 8.010387 34 H 2.469331 4.213050 3.202398 7.087678 3.801853 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718323 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756442 4.032815 2.677114 4.580162 2.144446 41 H 4.847724 7.102202 6.268086 9.800300 6.919752 42 H 7.580171 9.971499 9.579678 13.920240 10.585968 43 H 6.474827 8.685090 8.601756 13.554559 9.808968 44 H 3.044478 4.662460 4.599502 9.535006 5.743886 45 H 2.632086 3.930133 3.455479 7.854081 4.314702 46 H 2.745148 4.782150 4.140262 8.473050 5.014224 47 H 2.699054 4.526421 4.395799 9.382485 5.560953 48 H 3.427902 5.713564 5.374886 10.150468 6.474967 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015420 9.053629 8.999000 7.884260 6.673730 27 C 8.706270 9.618468 9.368537 8.137980 7.045790 28 C 10.083266 10.999939 10.732039 9.483131 8.411864 29 C 10.820280 11.833693 11.693541 10.504173 9.355620 30 C 10.279729 11.387007 11.407198 10.315794 9.085078 31 C 8.923787 10.050470 10.126112 9.084365 7.825476 32 H 8.968558 9.532292 9.245828 8.346908 7.705941 33 H 8.977996 10.028291 10.214290 9.379864 8.252123 34 H 5.148607 6.027077 5.843524 4.702648 3.516917 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909717 4.235070 5.267345 5.289222 4.294483 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140032 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285864 9.086417 8.704381 7.417406 6.422626 42 H 11.894827 12.899573 12.733646 11.524867 10.396043 43 H 10.990771 12.148255 12.253188 11.211729 9.951180 44 H 6.708166 7.877780 8.206354 7.444991 6.197180 45 H 5.311041 6.356362 6.568025 5.796270 4.630544 46 H 6.362420 7.338231 7.212555 6.061846 4.842131 47 H 6.749072 7.894653 8.044976 7.085632 5.785032 48 H 7.780547 8.868212 8.852692 7.736775 6.467236 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137131 5.136041 5.710481 6.256675 6.252355 33 H 3.395644 4.310080 4.739979 4.451014 3.559700 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234962 8.256362 9.528700 9.938637 9.113830 37 H 8.326444 9.154166 10.513554 11.135992 10.473259 38 H 10.034360 10.646028 12.028415 12.830121 12.335301 39 H 8.099999 8.171443 9.468244 10.583400 10.535074 40 H 5.844692 6.096460 7.444658 8.443687 8.269349 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198103 5.176685 5.237491 4.263848 45 H 3.443717 4.433328 5.668800 6.124722 5.451711 46 H 3.360040 3.611567 4.716426 5.485154 5.324311 47 H 3.995879 4.610891 5.522437 5.912919 5.448101 48 H 2.664135 3.038786 3.795160 4.214830 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715430 0.000000 33 H 2.933256 4.152842 0.000000 34 H 4.416138 5.390215 5.247597 0.000000 35 H 2.804533 7.004068 4.398964 3.488094 0.000000 36 H 7.763939 9.350246 8.015645 5.249461 5.199872 37 H 9.099209 9.417964 9.050795 5.696284 6.829031 38 H 10.984205 10.354112 10.832738 7.057160 8.936679 39 H 9.376437 8.350509 9.752234 4.963195 8.037914 40 H 7.066510 7.169804 7.724133 2.689804 5.584951 41 H 3.358345 5.063938 5.009546 3.154515 4.414019 42 H 3.376745 6.940011 5.224809 6.904382 5.947382 43 H 2.129402 6.930897 3.786190 6.532395 4.530778 44 H 2.972307 5.153516 2.540644 3.533887 2.451022 45 H 4.130951 4.682945 3.704680 2.395972 3.255688 46 H 4.353308 7.438583 6.392962 2.552152 3.054041 47 H 4.500929 8.579367 6.691769 3.836274 2.508405 48 H 3.199531 7.594394 5.775799 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263297 0.000000 38 H 4.685995 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769022 4.285873 4.942338 2.465913 0.000000 41 H 8.175456 8.844504 10.137671 7.346914 5.421284 42 H 10.993847 12.213987 13.900777 11.565370 9.465194 43 H 9.610823 11.099764 13.062885 11.484746 9.181688 44 H 5.522407 6.720052 8.685351 7.982355 5.776457 45 H 4.826677 5.504128 7.207107 6.317769 4.271550 46 H 5.799777 6.801716 8.358184 6.287570 3.971216 47 H 5.429611 6.936237 8.818149 7.500420 5.133877 48 H 6.718164 8.072207 9.856827 7.990597 5.625303 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658141 6.246955 4.715950 0.000000 45 H 4.478451 7.181604 6.118475 1.767023 0.000000 46 H 3.371172 6.436791 6.187901 4.651745 4.332314 47 H 4.719875 6.816328 6.074712 4.766473 4.906614 48 H 3.315583 5.103889 4.705185 4.427658 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840686668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442155892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2604 46. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000092 0.000005853 0.000002319 2 9 0.000002985 0.000004422 0.000002050 3 9 -0.000002855 -0.000002599 -0.000001361 4 8 -0.000000946 -0.000001339 -0.000000779 5 7 0.000005098 -0.000001253 0.000000056 6 7 0.000004854 -0.000003929 -0.000000985 7 7 0.000007681 -0.000003141 -0.000000332 8 7 -0.000001548 0.000001322 0.000000376 9 7 -0.000003707 -0.000007618 -0.000003402 10 6 0.000006283 -0.000004901 -0.000001172 11 6 0.000006526 -0.000001040 0.000000362 12 6 0.000003190 0.000000555 0.000000625 13 6 0.000000088 0.000000680 0.000000357 14 6 -0.000001066 0.000003377 0.000001135 15 6 -0.000004242 0.000003470 0.000000876 16 6 -0.000000899 0.000003258 0.000001285 17 6 -0.000000256 0.000004166 0.000001576 18 6 -0.000001060 0.000001841 0.000000554 19 6 -0.000003264 -0.000005980 -0.000002757 20 6 -0.000001649 -0.000000220 -0.000000318 21 6 -0.000000864 0.000000016 -0.000000071 22 6 -0.000001382 -0.000001900 -0.000000889 23 6 -0.000002707 -0.000004070 -0.000001922 24 6 -0.000003487 -0.000004303 -0.000002042 25 6 -0.000002997 -0.000002375 -0.000001280 26 6 0.000000191 0.000000808 0.000000419 27 6 -0.000001247 -0.000000983 -0.000000580 28 6 -0.000001581 -0.000000743 -0.000000447 29 6 -0.000000032 0.000000932 0.000000363 30 6 0.000001399 0.000002782 0.000001200 31 6 0.000001300 0.000002796 0.000001180 32 1 0.000006798 -0.000006944 -0.000001946 33 1 0.000007062 0.000000964 0.000001185 34 1 -0.000001446 -0.000001302 -0.000000549 35 1 -0.000000147 0.000004915 0.000001888 36 1 0.000000146 0.000005105 0.000001998 37 1 0.000000205 0.000001637 0.000000690 38 1 -0.000000767 -0.000001686 -0.000000739 39 1 -0.000004554 -0.000005976 -0.000002870 40 1 -0.000003587 -0.000002580 -0.000001419 41 1 -0.000002430 -0.000002383 -0.000001215 42 1 -0.000000271 0.000001006 0.000000383 43 1 0.000002462 0.000004229 0.000001945 44 1 0.000004187 0.000002436 0.000001412 45 1 0.000003254 0.000000106 0.000000413 46 1 -0.000005216 0.000001807 0.000000117 47 1 -0.000005173 0.000005194 0.000001436 48 1 -0.000004421 0.000003586 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007681 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000049 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= 3.32D-11 DEPred=-3.39D-11 R=-9.79D-01 Trust test=-9.79D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00238 0.00319 0.00354 0.00694 Eigenvalues --- 0.00847 0.01143 0.01347 0.01686 0.01779 Eigenvalues --- 0.01833 0.01896 0.01951 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02299 0.02314 0.02316 0.02326 0.02552 Eigenvalues --- 0.02597 0.02676 0.03385 0.03855 0.04720 Eigenvalues --- 0.04847 0.04978 0.05394 0.05459 0.05601 Eigenvalues --- 0.05697 0.05953 0.05975 0.06576 0.07000 Eigenvalues --- 0.07574 0.08348 0.08471 0.09610 0.12755 Eigenvalues --- 0.15036 0.15582 0.15829 0.15895 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16018 Eigenvalues --- 0.16033 0.16077 0.16173 0.16468 0.17069 Eigenvalues --- 0.19210 0.19528 0.20844 0.22057 0.22259 Eigenvalues --- 0.22844 0.22912 0.23106 0.23629 0.24040 Eigenvalues --- 0.24227 0.24652 0.24967 0.25007 0.25061 Eigenvalues --- 0.25208 0.25717 0.25856 0.26390 0.26517 Eigenvalues --- 0.29563 0.30079 0.30531 0.31436 0.32664 Eigenvalues --- 0.33826 0.34189 0.34846 0.34958 0.35000 Eigenvalues --- 0.35082 0.35153 0.35394 0.35854 0.35950 Eigenvalues --- 0.35989 0.36007 0.36039 0.36090 0.36179 Eigenvalues --- 0.36413 0.36497 0.36640 0.37285 0.38547 Eigenvalues --- 0.39199 0.40207 0.41388 0.42441 0.42918 Eigenvalues --- 0.43272 0.43963 0.46123 0.46347 0.47017 Eigenvalues --- 0.47196 0.47378 0.47637 0.47972 0.48338 Eigenvalues --- 0.48844 0.49510 0.50659 0.52199 0.52867 Eigenvalues --- 0.53566 0.53995 0.54628 0.55819 0.60196 Eigenvalues --- 0.63704 0.67456 1.29177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.90284556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50926 0.49074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 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0.00000 0.00096 D98 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 -0.00000 0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.757194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902687 8.103422 6.707362 2 9 0 -1.697005 11.031338 3.033312 3 9 0 2.321685 9.168299 -0.073673 4 8 0 1.177105 8.315088 4.493235 5 7 0 1.079497 11.286953 4.980480 6 7 0 2.365769 11.070353 5.323375 7 7 0 2.157528 13.025851 4.211451 8 7 0 -0.480710 7.326356 6.511797 9 7 0 3.577543 4.015306 12.028157 10 6 0 2.968078 12.140453 4.841994 11 6 0 0.976246 12.449065 4.316283 12 6 0 0.046930 10.313923 5.241098 13 6 0 0.063433 9.133613 4.239870 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263078 7.089966 3.487266 16 6 0 -1.428188 7.895644 5.824562 17 6 0 -2.170581 7.374879 8.072486 18 6 0 -0.877306 7.027779 7.795509 19 6 0 2.820984 4.525297 11.312741 20 6 0 0.069022 6.385151 8.712402 21 6 0 -0.209774 6.269746 10.078395 22 6 0 0.686056 5.658912 10.933819 23 6 0 1.889906 5.153175 10.432331 24 6 0 2.181783 5.265534 9.070259 25 6 0 1.276007 5.876113 8.223180 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221573 9.170872 1.995447 28 6 0 1.318253 9.627101 0.694058 29 6 0 0.425107 10.532913 0.153627 30 6 0 -0.603147 11.000360 0.960306 31 6 0 -0.697123 10.542549 2.259203 32 1 0 4.028936 12.289699 4.956923 33 1 0 0.036013 12.825306 3.949060 34 1 0 0.990442 7.853042 5.328560 35 1 0 -2.085187 8.975601 4.125578 36 1 0 -2.727375 7.232341 8.982254 37 1 0 -1.128320 6.670746 10.482288 38 1 0 0.463868 5.576405 11.987641 39 1 0 3.111353 4.873632 8.683850 40 1 0 1.495451 5.957848 7.169235 41 1 0 1.937466 8.463532 2.382135 42 1 0 0.535748 10.864235 -0.867929 43 1 0 -1.327373 11.713808 0.596287 44 1 0 -0.907534 10.831623 5.209930 45 1 0 0.199405 9.921304 6.243553 46 1 0 -0.412935 6.452165 3.721833 47 1 0 -2.178831 6.518874 3.627764 48 1 0 -1.198179 7.387802 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646704 4.215435 4.784839 0.000000 5 N 5.382823 3.400847 5.619269 3.013124 0.000000 6 N 6.202800 4.663908 5.722577 3.113445 1.348698 7 N 7.487700 4.497056 5.768011 4.819950 2.185708 8 N 2.551088 5.225527 7.390169 2.792944 4.523883 9 N 9.328286 12.567927 13.213055 9.001404 10.430093 10 C 7.364991 5.124887 5.780598 4.238235 2.077108 11 C 6.296665 3.286675 5.643168 4.142635 1.342506 12 C 3.966923 2.903500 5.893536 2.414940 1.442534 13 C 3.993454 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752923 3.991088 5.463542 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301388 17 C 1.711817 6.243977 9.474003 4.990194 5.952129 18 C 2.538353 6.275262 8.760103 4.096680 5.467544 19 C 8.171469 11.458173 12.306795 7.973112 9.426044 20 C 3.975386 7.547051 9.487651 4.770103 6.243074 21 C 4.688071 8.632370 10.856998 6.107444 7.267966 22 C 6.059508 9.846824 11.668589 6.984091 8.201944 23 C 6.748947 10.107631 11.255389 6.765991 8.246374 24 C 6.284005 9.205119 9.942970 5.590913 7.361985 25 C 4.971931 7.896194 8.987197 4.457676 6.311174 26 C 5.204322 2.363644 3.615496 2.349790 2.869536 27 C 6.352252 3.613391 2.343398 2.640698 3.661749 28 C 7.503183 4.066421 1.344167 4.021821 4.602774 29 C 7.741322 3.611699 2.347519 4.931170 4.929027 30 C 6.834382 2.344107 3.602805 4.781377 4.367519 31 C 5.531724 1.355701 4.055130 3.669497 3.334046 32 H 8.284705 6.170101 6.161553 4.913804 3.115324 33 H 6.208089 2.657116 5.897489 4.684045 2.125844 34 H 4.137661 4.753115 5.717188 0.972676 3.452657 35 H 2.845103 2.360039 6.090269 3.348731 4.011039 36 H 2.442263 7.133299 10.547548 6.047198 6.851741 37 H 4.410329 8.650168 11.382821 6.624772 7.513569 38 H 6.752840 10.705404 12.721183 8.010944 9.060335 39 H 7.106808 9.641900 9.785804 5.757273 7.679459 40 H 4.915326 7.282715 7.965512 3.580350 5.776074 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888823 43 H 7.270607 2.557632 4.499343 5.745425 5.019599 44 H 3.696758 2.323966 6.411784 3.345492 2.051406 45 H 3.625298 3.890269 6.706596 2.568937 2.057891 46 H 4.223612 4.805385 5.409381 2.567834 5.214089 47 H 3.538175 4.576884 6.401152 3.903554 5.931368 48 H 4.648464 3.724712 4.678647 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688508 0.000000 9 N 9.807965 12.012795 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864180 0.000000 11 C 2.201330 1.318749 5.760656 11.720411 2.083028 12 C 2.440485 3.587388 3.289170 9.909690 3.468228 13 C 3.197764 4.419905 2.953629 9.960092 4.223814 14 C 4.643357 5.818186 2.463186 10.008024 5.714941 15 C 5.690633 6.889102 3.133013 10.287466 6.726469 16 C 4.972331 6.463630 1.301575 8.865605 6.189588 17 C 6.464721 8.097753 2.300820 7.744352 7.717033 18 C 5.742072 7.617911 1.376355 6.843681 7.046252 19 C 8.883552 11.096302 6.464996 1.159436 9.994139 20 C 6.221870 8.289711 2.455755 5.377742 7.517186 21 C 7.231146 9.255815 3.729672 4.819526 8.484329 22 C 7.973845 10.081034 4.867852 3.501387 9.183046 23 C 7.832041 10.037429 5.070810 2.586412 9.013122 24 C 6.911507 9.155934 4.228662 3.501482 8.109316 25 C 6.047858 8.245593 2.849226 4.820530 7.316931 26 C 3.619716 4.165592 4.409662 11.309558 4.257386 27 C 3.999039 4.543958 5.166956 11.523269 4.468951 28 C 4.960932 4.962655 6.509669 12.847507 5.122913 29 C 5.548090 5.067737 7.178359 13.907606 5.570608 30 C 5.277852 4.721640 6.658255 13.739231 5.396384 31 C 4.364519 4.257593 5.336225 12.502405 4.760022 32 H 2.094568 2.144718 6.883990 10.893653 1.077452 33 H 3.224338 2.147066 6.088766 12.467170 3.140598 34 H 3.498949 5.419223 1.960035 8.142844 4.746545 35 H 5.062975 5.866220 3.314876 10.914293 6.005417 36 H 7.352404 8.954753 3.340584 7.705766 8.583094 37 H 7.627554 9.513546 4.076029 5.620161 8.860648 38 H 8.843819 10.901003 5.825755 3.483337 10.020882 39 H 7.088586 9.347236 4.861747 3.484027 8.221136 40 H 5.504758 7.690481 2.492037 5.631846 6.768256 41 H 3.953461 4.920323 4.918827 10.748130 4.542336 42 H 6.459388 5.753508 8.246826 14.915407 6.336259 43 H 6.033132 5.189933 7.413490 14.629175 6.054664 44 H 3.283956 3.899513 3.763501 10.633264 4.107162 45 H 2.619193 4.195461 2.695973 8.930524 3.815041 46 H 5.622614 7.075334 2.924501 9.531905 6.711381 47 H 6.651650 7.841266 3.442861 10.486672 7.717978 48 H 5.879073 6.795459 4.132717 11.228086 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503747 1.499663 2.477768 17 C 7.054003 4.644577 4.772097 3.903873 4.682839 18 C 6.703060 4.263563 4.238171 3.656466 4.325927 19 C 10.730312 8.835633 8.880662 8.881280 9.192124 20 C 7.544533 5.242680 5.249535 4.912654 5.438134 21 C 8.531856 6.310365 6.508821 6.131028 6.724968 22 C 9.485893 7.381373 7.567705 7.321290 7.829316 23 C 9.564038 7.548428 7.584620 7.508223 7.869332 24 C 8.698088 6.686277 6.540803 6.558144 6.809217 25 C 7.652281 5.486128 5.286625 5.199986 5.509018 26 C 3.290234 2.527701 1.516850 2.516212 3.004204 27 C 4.024055 3.636015 2.525889 3.554997 3.567798 28 C 4.604451 4.771118 3.793533 4.696151 4.571907 29 C 4.615528 5.106206 4.334308 5.072641 5.081043 30 C 3.981935 4.383945 3.832051 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118618 6.635639 7.563235 33 H 1.077240 2.824274 3.703230 4.709221 5.898730 34 H 4.706202 2.637006 1.919493 2.478744 3.008488 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918479 5.584726 5.821825 4.936868 5.688526 37 H 8.708489 6.490302 6.815700 6.306893 7.008868 38 H 10.312406 8.254317 8.534754 8.253613 8.805089 39 H 9.001195 7.130217 6.869222 7.025203 7.145087 40 H 7.109487 4.979088 4.551630 4.566328 4.737940 41 H 4.533139 3.895092 2.722534 3.780233 3.653968 42 H 5.438913 6.153210 5.413662 6.115910 6.037267 43 H 4.436849 5.042089 4.676264 5.095519 5.453605 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184336 4.175263 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191976 5.722554 10.257516 6.734458 27 C 4.827998 7.187678 6.529844 10.533349 7.362479 28 C 6.071487 8.466740 7.874488 11.876154 8.738688 29 C 6.522989 8.911740 8.507679 12.897965 9.517529 30 C 5.829317 8.135359 7.910535 12.681641 9.046931 31 C 4.500261 6.782291 6.560241 11.425889 7.714578 32 H 7.059796 8.502717 7.734118 10.106508 8.040412 33 H 5.473843 7.181842 7.017167 11.439842 8.010375 34 H 2.469333 4.213056 3.202402 7.087679 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718319 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677116 4.580162 2.144446 41 H 4.847724 7.102205 6.268090 9.800307 6.919757 42 H 7.580172 9.971501 9.579680 13.920242 10.585970 43 H 6.474828 8.685094 8.601757 13.554554 9.808967 44 H 3.044475 4.662467 4.599496 9.534982 5.743874 45 H 2.632093 3.930155 3.455483 7.854059 4.314695 46 H 2.745148 4.782145 4.140267 8.473071 5.014235 47 H 2.699052 4.526408 4.395799 9.382504 5.560960 48 H 3.427902 5.713558 5.374889 10.150485 6.474975 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053637 8.998999 7.884250 6.673719 27 C 8.706282 9.618479 9.368541 8.137975 7.045784 28 C 10.083278 10.999950 10.732043 9.483127 8.411860 29 C 10.820290 11.833702 11.693543 10.504166 9.355613 30 C 10.279737 11.387013 11.407196 10.315784 9.085068 31 C 8.923795 10.050475 10.126109 9.084353 7.825464 32 H 8.968610 9.532338 9.245837 8.346880 7.705915 33 H 8.978002 10.028290 10.214269 9.379827 8.252088 34 H 5.148619 6.027087 5.843525 4.702638 3.516905 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909713 4.235068 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285877 9.086430 8.704388 7.417404 6.422622 42 H 11.894837 12.899582 12.733648 11.524862 10.396038 43 H 10.990778 12.148260 12.253185 11.211718 9.951169 44 H 6.708170 7.877777 8.206333 7.444956 6.197145 45 H 5.311057 6.356368 6.568006 5.796230 4.630504 46 H 6.362424 7.338240 7.212574 6.061874 4.842158 47 H 6.749067 7.894654 8.044991 7.085660 5.785059 48 H 7.780550 8.868219 8.852707 7.736796 6.467255 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137113 5.136020 5.710451 6.256639 6.252322 33 H 3.395665 4.310109 4.740010 4.451041 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039188 36 H 7.234967 8.256366 9.528703 9.938640 9.113834 37 H 8.326462 9.154185 10.513572 11.136009 10.473275 38 H 10.034373 10.646044 12.028430 12.830135 12.335312 39 H 8.099981 8.171430 9.468234 10.583387 10.535057 40 H 5.844671 6.096443 7.444645 8.443673 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443717 4.433326 5.668798 6.124720 5.451710 46 H 3.360039 3.611564 4.716424 5.485153 5.324311 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038785 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715405 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390221 5.247605 0.000000 35 H 2.804533 7.004062 4.398963 3.488094 0.000000 36 H 7.763944 9.350289 8.015648 5.249468 5.199871 37 H 9.099226 9.418045 9.050820 5.696305 6.829034 38 H 10.984216 10.354179 10.832747 7.057175 8.936680 39 H 9.376417 8.350449 9.752182 4.963176 8.037912 40 H 7.066490 7.169742 7.724083 2.689773 5.584949 41 H 3.358345 5.063924 5.009575 3.154516 4.414017 42 H 3.376745 6.939971 5.224836 6.904382 5.947382 43 H 2.129402 6.930861 3.786203 6.532395 4.530778 44 H 2.972310 5.153516 2.540638 3.533883 2.451021 45 H 4.130950 4.682949 3.704675 2.395968 3.255693 46 H 4.353308 7.438579 6.392973 2.552155 3.054041 47 H 4.500931 8.579362 6.691775 3.836275 2.508405 48 H 3.199533 7.594383 5.775812 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263287 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175460 8.844524 10.137689 7.346904 5.421269 42 H 10.993849 12.214004 13.900791 11.565359 9.465181 43 H 9.610827 11.099779 13.062894 11.484727 9.181669 44 H 5.522416 6.720074 8.685357 7.982307 5.776408 45 H 4.826702 5.504167 7.207124 6.317712 4.271488 46 H 5.799771 6.801713 8.358189 6.287605 3.971255 47 H 5.429595 6.936219 8.818144 7.500459 5.133919 48 H 6.718156 8.072203 9.856831 7.990624 5.625330 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371168 6.436790 6.187901 4.651743 4.332315 47 H 4.719872 6.816330 6.074716 4.766472 4.906617 48 H 3.315582 5.103890 4.705187 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840737283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442206493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000128 0.000005903 0.000002308 2 9 0.000002990 0.000004398 0.000002046 3 9 -0.000002858 -0.000002589 -0.000001367 4 8 -0.000001126 -0.000001420 -0.000000665 5 7 0.000004818 -0.000001356 0.000000042 6 7 0.000004724 -0.000003843 -0.000000939 7 7 0.000007727 -0.000003216 -0.000000363 8 7 -0.000001521 0.000001319 0.000000359 9 7 -0.000003678 -0.000007640 -0.000003387 10 6 0.000006448 -0.000004790 -0.000001215 11 6 0.000006626 -0.000001027 0.000000416 12 6 0.000003222 0.000000599 0.000000593 13 6 0.000000272 0.000000884 0.000000324 14 6 -0.000001173 0.000003258 0.000001140 15 6 -0.000004195 0.000003463 0.000000869 16 6 -0.000000935 0.000003285 0.000001153 17 6 -0.000000181 0.000004183 0.000001612 18 6 -0.000001131 0.000001784 0.000000632 19 6 -0.000003290 -0.000005994 -0.000002761 20 6 -0.000001667 -0.000000190 -0.000000296 21 6 -0.000000810 0.000000014 -0.000000095 22 6 -0.000001367 -0.000001862 -0.000000891 23 6 -0.000002754 -0.000004037 -0.000001882 24 6 -0.000003524 -0.000004320 -0.000002099 25 6 -0.000003001 -0.000002406 -0.000001257 26 6 0.000000083 0.000000894 0.000000321 27 6 -0.000001386 -0.000000916 -0.000000474 28 6 -0.000001491 -0.000000801 -0.000000489 29 6 -0.000000120 0.000000991 0.000000362 30 6 0.000001363 0.000002754 0.000001292 31 6 0.000001529 0.000002602 0.000001224 32 1 0.000006792 -0.000006935 -0.000001926 33 1 0.000007078 0.000000903 0.000001166 34 1 -0.000001362 -0.000001216 -0.000000643 35 1 -0.000000136 0.000004897 0.000001909 36 1 0.000000161 0.000005067 0.000001999 37 1 0.000000206 0.000001698 0.000000691 38 1 -0.000000744 -0.000001669 -0.000000760 39 1 -0.000004556 -0.000006007 -0.000002870 40 1 -0.000003611 -0.000002596 -0.000001432 41 1 -0.000002398 -0.000002385 -0.000001211 42 1 -0.000000256 0.000001003 0.000000365 43 1 0.000002448 0.000004239 0.000001929 44 1 0.000004259 0.000002400 0.000001436 45 1 0.000003252 0.000000095 0.000000397 46 1 -0.000005253 0.000001814 0.000000101 47 1 -0.000005186 0.000005190 0.000001434 48 1 -0.000004414 0.000003580 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007727 RMS 0.000002882 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 0.000000019 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= -5.18D-11 DEPred=-2.76D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00235 0.00290 0.00345 0.00696 Eigenvalues --- 0.00844 0.01137 0.01340 0.01685 0.01774 Eigenvalues --- 0.01831 0.01891 0.01950 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02299 0.02314 0.02316 0.02326 0.02544 Eigenvalues --- 0.02597 0.02671 0.03385 0.03829 0.04719 Eigenvalues --- 0.04842 0.04981 0.05394 0.05454 0.05601 Eigenvalues --- 0.05697 0.05942 0.05976 0.06568 0.06941 Eigenvalues --- 0.07558 0.08319 0.08450 0.09609 0.12743 Eigenvalues --- 0.15013 0.15553 0.15808 0.15896 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16033 0.16076 0.16173 0.16454 0.17073 Eigenvalues --- 0.19206 0.19515 0.20878 0.22057 0.22259 Eigenvalues --- 0.22823 0.22900 0.23100 0.23626 0.24045 Eigenvalues --- 0.24236 0.24654 0.24968 0.25006 0.25065 Eigenvalues --- 0.25213 0.25722 0.25842 0.26402 0.26474 Eigenvalues --- 0.29521 0.30079 0.30506 0.31402 0.32653 Eigenvalues --- 0.33804 0.34191 0.34831 0.34952 0.34998 Eigenvalues --- 0.35075 0.35138 0.35390 0.35851 0.35950 Eigenvalues --- 0.35989 0.36007 0.36038 0.36082 0.36175 Eigenvalues --- 0.36413 0.36498 0.36639 0.37296 0.38545 Eigenvalues --- 0.39198 0.40231 0.41372 0.42442 0.42919 Eigenvalues --- 0.43256 0.43935 0.46121 0.46350 0.46984 Eigenvalues --- 0.47162 0.47359 0.47633 0.47976 0.48336 Eigenvalues --- 0.48846 0.49501 0.50655 0.52190 0.52835 Eigenvalues --- 0.53531 0.53967 0.54630 0.55828 0.60185 Eigenvalues --- 0.63680 0.67507 1.29133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.11411492D-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= 2.16012515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 -0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 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2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00000 0.00000 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00000 0.00000 1.24525 D6 -0.84945 0.00000 0.00000 0.00000 0.00000 -0.84944 D7 -2.93283 -0.00000 0.00000 0.00000 0.00000 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.303635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103433 6.707365 2 9 0 -1.697011 11.031331 3.033306 3 9 0 2.321695 9.168306 -0.073668 4 8 0 1.177107 8.315095 4.493239 5 7 0 1.079488 11.286958 4.980482 6 7 0 2.365758 11.070364 5.323387 7 7 0 2.157518 13.025857 4.211455 8 7 0 -0.480709 7.326351 6.511795 9 7 0 3.577538 4.015289 12.028149 10 6 0 2.968067 12.140465 4.842007 11 6 0 0.976237 12.449068 4.316281 12 6 0 0.046923 10.313925 5.241097 13 6 0 0.063433 9.133615 4.239870 14 6 0 -1.258351 8.319582 4.396128 15 6 0 -1.263068 7.089961 3.487266 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170575 7.374891 8.072490 18 6 0 -0.877303 7.027782 7.795509 19 6 0 2.820981 4.525283 11.312735 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209759 6.269771 10.078399 22 6 0 0.686070 5.658933 10.933821 23 6 0 1.889904 5.153167 10.432326 24 6 0 2.181768 5.265501 9.070250 25 6 0 1.275995 5.876085 8.223173 26 6 0 0.193142 9.629454 2.812231 27 6 0 1.221578 9.170877 1.995450 28 6 0 1.318259 9.627104 0.694060 29 6 0 0.425110 10.532911 0.153627 30 6 0 -0.603148 11.000355 0.960303 31 6 0 -0.697124 10.542545 2.259200 32 1 0 4.028923 12.289714 4.956942 33 1 0 0.036006 12.825303 3.949050 34 1 0 0.990444 7.853046 5.328562 35 1 0 -2.085187 8.975594 4.125573 36 1 0 -2.727367 7.232359 8.982260 37 1 0 -1.128293 6.670794 10.482296 38 1 0 0.463892 5.576444 11.987647 39 1 0 3.111327 4.873577 8.683836 40 1 0 1.495428 5.957802 7.169224 41 1 0 1.937473 8.463540 2.382140 42 1 0 0.535752 10.864233 -0.867929 43 1 0 -1.327376 11.713799 0.596282 44 1 0 -0.907542 10.831622 5.209926 45 1 0 0.199396 9.921308 6.243553 46 1 0 -0.412924 6.452163 3.721838 47 1 0 -2.178820 6.518866 3.627762 48 1 0 -1.198167 7.387795 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215435 4.784839 0.000000 5 N 5.382808 3.400850 5.619270 3.013123 0.000000 6 N 6.202783 4.663913 5.722584 3.113446 1.348698 7 N 7.487685 4.497061 5.768010 4.819947 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523886 9 N 9.328285 12.567932 13.213051 9.001404 10.430103 10 C 7.364975 5.124892 5.780604 4.238234 2.077108 11 C 6.296652 3.286679 5.643164 4.142631 1.342506 12 C 3.966910 2.903501 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752931 3.991088 5.463543 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955658 4.301386 17 C 1.711817 6.243972 9.474002 4.990191 5.952117 18 C 2.538353 6.275261 8.760102 4.096678 5.467540 19 C 8.171468 11.458178 12.306791 7.973112 9.426053 20 C 3.975386 7.547051 9.487649 4.770101 6.243074 21 C 4.688072 8.632364 10.856990 6.107435 7.267949 22 C 6.059509 9.846820 11.668581 6.984083 8.201933 23 C 6.748947 10.107634 11.255386 6.765991 8.246380 24 C 6.284004 9.205129 9.942973 5.590921 7.362009 25 C 4.971929 7.896204 8.987201 4.457685 6.311197 26 C 5.204318 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602775 29 C 7.741320 3.611699 2.347519 4.931170 4.929029 30 C 6.834378 2.344107 3.602805 4.781377 4.367522 31 C 5.531719 1.355701 4.055129 3.669497 3.334048 32 H 8.284688 6.170107 6.161563 4.913805 3.115324 33 H 6.208078 2.657116 5.897479 4.684040 2.125843 34 H 4.137658 4.753115 5.717187 0.972676 3.452657 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133293 10.547547 6.047194 6.851726 37 H 4.410330 8.650154 11.382810 6.624757 7.513536 38 H 6.752841 10.705396 12.721172 8.010932 9.060314 39 H 7.106807 9.641915 9.785811 5.757287 7.679496 40 H 4.915323 7.282731 7.965522 3.580371 5.776115 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888825 43 H 7.270603 2.557632 4.499343 5.745425 5.019602 44 H 3.696744 2.323965 6.411783 3.345492 2.051406 45 H 3.625282 3.890269 6.706597 2.568938 2.057890 46 H 4.223619 4.805386 5.409384 2.567834 5.214089 47 H 3.538189 4.576883 6.401153 3.903555 5.931368 48 H 4.648472 3.724713 4.678647 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688511 0.000000 9 N 9.807973 12.012806 7.606751 0.000000 10 C 1.318946 1.355915 6.152880 10.864188 0.000000 11 C 2.201330 1.318749 5.760660 11.720423 2.083028 12 C 2.440485 3.587388 3.289174 9.909699 3.468228 13 C 3.197766 4.419904 2.953631 9.960095 4.223815 14 C 4.643358 5.818186 2.463185 10.008022 5.714942 15 C 5.690635 6.889102 3.133008 10.287456 6.726471 16 C 4.972328 6.463628 1.301575 8.865604 6.189586 17 C 6.464705 8.097740 2.300820 7.744351 7.717017 18 C 5.742065 7.617906 1.376355 6.843681 7.046245 19 C 8.883558 11.096311 6.464995 1.159436 9.994146 20 C 6.221867 8.289711 2.455755 5.377741 7.517183 21 C 7.231122 9.255795 3.729670 4.819526 8.484305 22 C 7.973827 10.081019 4.867851 3.501387 9.183026 23 C 7.832045 10.037436 5.070809 2.586412 9.013126 24 C 6.911532 9.155960 4.228662 3.501482 8.109342 25 C 6.047882 8.245617 2.849227 4.820530 7.316956 26 C 3.619722 4.165592 4.409663 11.309559 4.257390 27 C 3.999046 4.543956 5.166956 11.523268 4.468955 28 C 4.960940 4.962655 6.509669 12.847505 5.122920 29 C 5.548098 5.067740 7.178359 13.907606 5.570616 30 C 5.277860 4.721644 6.658255 13.739232 5.396392 31 C 4.364526 4.257596 5.336226 12.502407 4.760028 32 H 2.094568 2.144718 6.883990 10.893661 1.077452 33 H 3.224338 2.147066 6.088770 12.467183 3.140598 34 H 3.498950 5.419222 1.960036 8.142844 4.746545 35 H 5.062976 5.866221 3.314876 10.914293 6.005419 36 H 7.352385 8.954737 3.340584 7.705764 8.583075 37 H 7.627513 9.513508 4.076027 5.620161 8.860605 38 H 8.843789 10.900976 5.825753 3.483337 10.020850 39 H 7.088629 9.347279 4.861748 3.484027 8.221182 40 H 5.504805 7.690525 2.492039 5.631847 6.768303 41 H 3.953466 4.920320 4.918827 10.748127 4.542338 42 H 6.459397 5.753511 8.246826 14.915406 6.336268 43 H 6.033140 5.189939 7.413491 14.629178 6.054672 44 H 3.283956 3.899513 3.763506 10.633274 4.107162 45 H 2.619191 4.195461 2.695977 8.930535 3.815040 46 H 5.622616 7.075334 2.924494 9.531892 6.711382 47 H 6.651652 7.841267 3.442857 10.486661 7.717980 48 H 5.879076 6.795460 4.132713 11.228075 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892139 2.503747 1.499663 2.477768 17 C 7.053992 4.644567 4.772093 3.903874 4.682844 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730322 8.835641 8.880664 8.881278 9.192115 20 C 7.544534 5.242681 5.249535 4.912653 5.438130 21 C 8.531841 6.310353 6.508814 6.131026 6.724969 22 C 9.485883 7.381366 7.567699 7.321288 7.829314 23 C 9.564046 7.548435 7.584621 7.508221 7.869324 24 C 8.698112 6.686296 6.540812 6.558143 6.809204 25 C 7.652304 5.486148 5.286635 5.199986 5.509006 26 C 3.290232 2.527701 1.516850 2.516212 3.004204 27 C 4.024051 3.636015 2.525889 3.554997 3.567800 28 C 4.604448 4.771118 3.793533 4.696152 4.571909 29 C 4.615526 5.106206 4.334308 5.072641 5.081044 30 C 3.981936 4.383946 3.832051 4.406896 4.702363 31 C 3.265969 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703227 4.709220 5.898727 34 H 4.706201 2.637007 1.919494 2.478743 3.008486 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918466 5.584714 5.821821 4.936868 5.688532 37 H 8.708458 6.490277 6.815686 6.306889 7.008873 38 H 10.312386 8.254303 8.534745 8.253610 8.805089 39 H 9.001234 7.130246 6.869237 7.025203 7.145070 40 H 7.109527 4.979121 4.551649 4.566329 4.737921 41 H 4.533134 3.895092 2.722534 3.780233 3.653969 42 H 5.438912 6.153211 5.413662 6.115910 6.037269 43 H 4.436851 5.042089 4.676264 5.095518 5.453605 44 H 2.638817 1.086271 2.183352 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846669 4.213364 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911737 8.507678 12.897964 9.517528 30 C 5.829317 8.135356 7.910534 12.681642 9.046930 31 C 4.500260 6.782288 6.560240 11.425891 7.714578 32 H 7.059793 8.502700 7.734110 10.106513 8.040407 33 H 5.473842 7.181834 7.017167 11.439854 8.010378 34 H 2.469332 4.213053 3.202400 7.087679 3.801854 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268088 9.800304 6.919755 42 H 7.580172 9.971500 9.579679 13.920241 10.585969 43 H 6.474827 8.685090 8.601756 13.554556 9.808966 44 H 3.044474 4.662458 4.599495 9.534992 5.743877 45 H 2.632090 3.930141 3.455480 7.854069 4.314697 46 H 2.745148 4.782148 4.140264 8.473059 5.014229 47 H 2.699054 4.526417 4.395800 9.382494 5.560957 48 H 3.427902 5.713562 5.374888 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999000 7.884257 6.673727 27 C 8.706274 9.618472 9.368540 8.137980 7.045789 28 C 10.083270 10.999943 10.732042 9.483131 8.411865 29 C 10.820283 11.833696 11.693543 10.504172 9.355619 30 C 10.279731 11.387007 11.407197 10.315791 9.085076 31 C 8.923788 10.050470 10.126110 9.084361 7.825473 32 H 8.968583 9.532314 9.245839 8.346907 7.705941 33 H 8.977991 10.028283 10.214278 9.379850 8.252110 34 H 5.148611 6.027081 5.843525 4.702645 3.516914 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086423 8.704386 7.417408 6.422627 42 H 11.894830 12.899576 12.733647 11.524867 10.396043 43 H 10.990772 12.148255 12.253186 11.211725 9.951177 44 H 6.708161 7.877772 8.206341 7.444975 6.197164 45 H 5.311043 6.356360 6.568014 5.796253 4.630528 46 H 6.362422 7.338236 7.212563 6.061857 4.842141 47 H 6.749071 7.894655 8.044983 7.085643 5.785042 48 H 7.780549 8.868216 8.852699 7.736783 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137119 5.136027 5.710460 6.256650 6.252332 33 H 3.395659 4.310100 4.740001 4.451033 3.559714 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938638 9.113830 37 H 8.326449 9.154172 10.513560 11.135996 10.473262 38 H 10.034363 10.646034 12.028420 12.830125 12.335303 39 H 8.099994 8.171441 9.468243 10.583397 10.535070 40 H 5.844686 6.096457 7.444657 8.443685 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360041 3.611567 4.716427 5.485156 5.324313 47 H 3.995879 4.610891 5.522438 5.912921 5.448103 48 H 2.664136 3.038786 3.795161 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715413 0.000000 33 H 2.933267 4.152841 0.000000 34 H 4.416138 5.390221 5.247603 0.000000 35 H 2.804533 7.004064 4.398963 3.488094 0.000000 36 H 7.763939 9.350267 8.015638 5.249464 5.199872 37 H 9.099213 9.417998 9.050794 5.696291 6.829031 38 H 10.984207 10.354142 10.832732 7.057165 8.936678 39 H 9.376431 8.350498 9.752217 4.963189 8.037914 40 H 7.066505 7.169791 7.724118 2.689795 5.584951 41 H 3.358345 5.063929 5.009567 3.154516 4.414018 42 H 3.376745 6.939983 5.224828 6.904382 5.947381 43 H 2.129402 6.930872 3.786200 6.532395 4.530778 44 H 2.972310 5.153516 2.540640 3.533885 2.451022 45 H 4.130950 4.682948 3.704676 2.395970 3.255692 46 H 4.353309 7.438581 6.392970 2.552152 3.054041 47 H 4.500931 8.579364 6.691773 3.836274 2.508405 48 H 3.199533 7.594387 5.775809 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685994 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465913 0.000000 41 H 8.175458 8.844511 10.137678 7.346913 5.421282 42 H 10.993847 12.213991 13.900781 11.565369 9.465193 43 H 9.610823 11.099766 13.062885 11.484741 9.181683 44 H 5.522406 6.720053 8.685346 7.982335 5.776438 45 H 4.826687 5.504138 7.207109 6.317746 4.271527 46 H 5.799775 6.801716 8.358187 6.287584 3.971231 47 H 5.429606 6.936232 8.818149 7.500435 5.133892 48 H 6.718162 8.072206 9.856829 7.990607 5.625313 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371171 6.436793 6.187903 4.651743 4.332314 47 H 4.719874 6.816330 6.074715 4.766472 4.906616 48 H 3.315582 5.103891 4.705187 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841516855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442986060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1715 1605. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000106 0.000005872 0.000002323 2 9 0.000002970 0.000004408 0.000002072 3 9 -0.000002899 -0.000002582 -0.000001331 4 8 -0.000001046 -0.000001386 -0.000000726 5 7 0.000005001 -0.000001254 0.000000054 6 7 0.000004808 -0.000003879 -0.000000974 7 7 0.000007652 -0.000003179 -0.000000363 8 7 -0.000001492 0.000001344 0.000000319 9 7 -0.000003647 -0.000007650 -0.000003354 10 6 0.000006375 -0.000004913 -0.000001158 11 6 0.000006553 -0.000000997 0.000000364 12 6 0.000003233 0.000000593 0.000000615 13 6 0.000000172 0.000000742 0.000000376 14 6 -0.000001152 0.000003292 0.000001132 15 6 -0.000004206 0.000003468 0.000000866 16 6 -0.000000893 0.000003292 0.000001232 17 6 -0.000000268 0.000004194 0.000001610 18 6 -0.000001109 0.000001824 0.000000556 19 6 -0.000003476 -0.000005865 -0.000002945 20 6 -0.000001651 -0.000000216 -0.000000304 21 6 -0.000000863 0.000000006 -0.000000017 22 6 -0.000001266 -0.000001957 -0.000000920 23 6 -0.000002625 -0.000004111 -0.000001842 24 6 -0.000003511 -0.000004309 -0.000001926 25 6 -0.000002936 -0.000002410 -0.000001280 26 6 0.000000177 0.000000809 0.000000389 27 6 -0.000001303 -0.000000956 -0.000000561 28 6 -0.000001483 -0.000000802 -0.000000496 29 6 -0.000000092 0.000000958 0.000000384 30 6 0.000001378 0.000002789 0.000001205 31 6 0.000001384 0.000002740 0.000001194 32 1 0.000006810 -0.000006943 -0.000001934 33 1 0.000007071 0.000000932 0.000001175 34 1 -0.000001405 -0.000001246 -0.000000602 35 1 -0.000000137 0.000004908 0.000001893 36 1 0.000000147 0.000005069 0.000002000 37 1 0.000000186 0.000001654 0.000000676 38 1 -0.000000781 -0.000001687 -0.000000769 39 1 -0.000004572 -0.000005954 -0.000002874 40 1 -0.000003605 -0.000002559 -0.000001438 41 1 -0.000002418 -0.000002386 -0.000001209 42 1 -0.000000261 0.000001005 0.000000371 43 1 0.000002463 0.000004232 0.000001944 44 1 0.000004204 0.000002430 0.000001430 45 1 0.000003244 0.000000088 0.000000411 46 1 -0.000005235 0.000001809 0.000000108 47 1 -0.000005184 0.000005197 0.000001438 48 1 -0.000004418 0.000003588 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007652 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000050 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= 5.05D-11 DEPred=-3.30D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00237 0.00321 0.00375 0.00694 Eigenvalues --- 0.00846 0.01144 0.01349 0.01685 0.01778 Eigenvalues --- 0.01832 0.01894 0.01951 0.02110 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02299 0.02314 0.02316 0.02326 0.02553 Eigenvalues --- 0.02599 0.02670 0.03386 0.03849 0.04718 Eigenvalues --- 0.04848 0.04977 0.05393 0.05457 0.05600 Eigenvalues --- 0.05697 0.05943 0.05975 0.06573 0.06975 Eigenvalues --- 0.07577 0.08351 0.08462 0.09608 0.12752 Eigenvalues --- 0.15010 0.15581 0.15826 0.15894 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16018 Eigenvalues --- 0.16033 0.16078 0.16174 0.16464 0.17069 Eigenvalues --- 0.19207 0.19527 0.20878 0.22056 0.22253 Eigenvalues --- 0.22842 0.22906 0.23107 0.23630 0.24039 Eigenvalues --- 0.24224 0.24655 0.24967 0.25008 0.25059 Eigenvalues --- 0.25210 0.25711 0.25854 0.26402 0.26531 Eigenvalues --- 0.29558 0.30078 0.30524 0.31413 0.32655 Eigenvalues --- 0.33817 0.34176 0.34841 0.34956 0.34999 Eigenvalues --- 0.35080 0.35148 0.35392 0.35852 0.35950 Eigenvalues --- 0.35988 0.36006 0.36037 0.36086 0.36178 Eigenvalues --- 0.36413 0.36498 0.36639 0.37298 0.38549 Eigenvalues --- 0.39195 0.40245 0.41378 0.42437 0.42920 Eigenvalues --- 0.43266 0.43952 0.46125 0.46348 0.47007 Eigenvalues --- 0.47171 0.47358 0.47636 0.47969 0.48345 Eigenvalues --- 0.48844 0.49517 0.50661 0.52188 0.52851 Eigenvalues --- 0.53556 0.53968 0.54633 0.55813 0.60197 Eigenvalues --- 0.63691 0.67452 1.29157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.30226636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62820682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.171073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902705 8.103378 6.707346 2 9 0 -1.696984 11.031359 3.033339 3 9 0 2.321658 9.168290 -0.073692 4 8 0 1.177100 8.315060 4.493218 5 7 0 1.079525 11.286935 4.980471 6 7 0 2.365807 11.070314 5.323311 7 7 0 2.157543 13.025841 4.211445 8 7 0 -0.480709 7.326365 6.511803 9 7 0 3.577550 4.015365 12.028190 10 6 0 2.968109 12.140420 4.841934 11 6 0 0.976260 12.449065 4.316307 12 6 0 0.046958 10.313908 5.241104 13 6 0 0.063437 9.133603 4.239869 14 6 0 -1.258358 8.319591 4.396132 15 6 0 -1.263105 7.089978 3.487259 16 6 0 -1.428191 7.895641 5.824562 17 6 0 -2.170601 7.374834 8.072471 18 6 0 -0.877315 7.027765 7.795506 19 6 0 2.820989 4.525342 11.312766 20 6 0 0.069016 6.385150 8.712406 21 6 0 -0.209814 6.269689 10.078388 22 6 0 0.686020 5.658870 10.933818 23 6 0 1.889907 5.153204 10.432349 24 6 0 2.181818 5.265617 9.070289 25 6 0 1.276038 5.876181 8.223203 26 6 0 0.193141 9.629451 2.812232 27 6 0 1.221561 9.170862 1.995437 28 6 0 1.318238 9.627099 0.694050 29 6 0 0.425099 10.532928 0.153634 30 6 0 -0.603142 11.000383 0.960324 31 6 0 -0.697114 10.542563 2.259218 32 1 0 4.028973 12.289651 4.956825 33 1 0 0.036017 12.825323 3.949129 34 1 0 0.990442 7.853022 5.328549 35 1 0 -2.085186 8.975619 4.125590 36 1 0 -2.727403 7.232278 8.982231 37 1 0 -1.128390 6.670632 10.482267 38 1 0 0.463805 5.576319 11.987631 39 1 0 3.111417 4.873770 8.683894 40 1 0 1.495510 5.957958 7.169267 41 1 0 1.937447 8.463509 2.382114 42 1 0 0.535737 10.864256 -0.867920 43 1 0 -1.327361 11.713844 0.596316 44 1 0 -0.907503 10.831613 5.209953 45 1 0 0.199446 9.921284 6.243554 46 1 0 -0.412967 6.452166 3.721814 47 1 0 -2.178864 6.518896 3.627760 48 1 0 -1.198212 7.387822 2.442294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850275 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646717 4.215435 4.784839 0.000000 5 N 5.382870 3.400830 5.619262 3.013134 0.000000 6 N 6.202861 4.663879 5.722524 3.113439 1.348698 7 N 7.487742 4.497030 5.768018 4.819972 2.185708 8 N 2.551088 5.225516 7.390175 2.792943 4.523873 9 N 9.328286 12.567905 13.213078 9.001407 10.430062 10 C 7.365048 5.124854 5.780556 4.238242 2.077108 11 C 6.296700 3.286660 5.643197 4.142660 1.342506 12 C 3.966966 2.903497 5.893534 2.414942 1.442535 13 C 3.993471 2.855920 4.869042 1.405149 2.493544 14 C 2.844703 3.066477 5.789311 2.437396 3.822600 15 C 3.752896 3.991087 5.463540 2.909876 5.033095 16 C 1.731084 4.206650 7.104252 2.955661 4.301396 17 C 1.711817 6.243984 9.474009 4.990208 5.952169 18 C 2.538354 6.275258 8.760111 4.096688 5.467557 19 C 8.171469 11.458153 12.306816 7.973115 9.426018 20 C 3.975387 7.547040 9.487664 4.770109 6.243073 21 C 4.688070 8.632374 10.857023 6.107470 7.268006 22 C 6.059507 9.846823 11.668616 6.984112 8.201970 23 C 6.748948 10.107613 11.255408 6.765996 8.246354 24 C 6.284008 9.205088 9.942977 5.590898 7.361924 25 C 4.971934 7.896165 8.987200 4.457657 6.311117 26 C 5.204332 2.363643 3.615496 2.349790 2.869527 27 C 6.352258 3.613391 2.343398 2.640698 3.661743 28 C 7.503187 4.066421 1.344167 4.021821 4.602764 29 C 7.741327 3.611699 2.347519 4.931170 4.929011 30 C 6.834391 2.344108 3.602805 4.781377 4.367500 31 C 5.531736 1.355701 4.055130 3.669497 3.334029 32 H 8.284767 6.170063 6.161486 4.913806 3.115323 33 H 6.208109 2.657118 5.897553 4.684077 2.125844 34 H 4.137674 4.753112 5.717191 0.972676 3.452659 35 H 2.845102 2.360038 6.090267 3.348730 4.011034 36 H 2.442262 7.133309 10.547554 6.047214 6.851790 37 H 4.410326 8.650189 11.382855 6.624811 7.513648 38 H 6.752838 10.705410 12.721217 8.010974 9.060383 39 H 7.106811 9.641857 9.785803 5.757241 7.679363 40 H 4.915332 7.282673 7.965501 3.580301 5.775974 41 H 6.501108 4.497448 2.583663 2.248761 3.931822 42 H 8.765272 4.498088 2.587781 5.970892 5.888806 43 H 7.270616 2.557633 4.499343 5.745425 5.019578 44 H 3.696794 2.323968 6.411788 3.345492 2.051404 45 H 3.625359 3.890270 6.706592 2.568937 2.057893 46 H 4.223589 4.805383 5.409378 2.567830 5.214091 47 H 3.538132 4.576884 6.401151 3.903552 5.931367 48 H 4.648439 3.724711 4.678647 3.272333 5.180107 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688502 0.000000 9 N 9.807957 12.012769 7.606754 0.000000 10 C 1.318946 1.355915 6.152880 10.864171 0.000000 11 C 2.201330 1.318749 5.760643 11.720372 2.083028 12 C 2.440486 3.587388 3.289152 9.909655 3.468228 13 C 3.197750 4.419911 2.953623 9.960085 4.223807 14 C 4.643351 5.818185 2.463188 10.008030 5.714935 15 C 5.690621 6.889104 3.133031 10.287501 6.726461 16 C 4.972346 6.463637 1.301575 8.865607 6.189601 17 C 6.464785 8.097792 2.300819 7.744352 7.717092 18 C 5.742107 7.617925 1.376355 6.843682 7.046284 19 C 8.883548 11.096280 6.464998 1.159436 9.994135 20 C 6.221894 8.289715 2.455756 5.377742 7.517208 21 C 7.231222 9.255862 3.729675 4.819526 8.484404 22 C 7.973907 10.081069 4.867855 3.501386 9.183108 23 C 7.832045 10.037415 5.070812 2.586411 9.013126 24 C 6.911454 9.155875 4.228662 3.501482 8.109263 25 C 6.047808 8.245538 2.849226 4.820530 7.316883 26 C 3.619680 4.165590 4.409660 11.309556 4.257358 27 C 3.998996 4.543965 5.166958 11.523279 4.468920 28 C 4.960880 4.962655 6.509672 12.847520 5.122870 29 C 5.548035 5.067722 7.178360 13.907611 5.570555 30 C 5.277803 4.721615 6.658252 13.739225 5.396333 31 C 4.364479 4.257573 5.336220 12.502395 4.759982 32 H 2.094568 2.144718 6.883996 10.893658 1.077452 33 H 3.224338 2.147066 6.088748 12.467118 3.140598 34 H 3.498946 5.419235 1.960036 8.142845 4.746551 35 H 5.062966 5.866210 3.314874 10.914292 6.005406 36 H 7.352483 8.954802 3.340584 7.705766 8.583168 37 H 7.627675 9.513635 4.076035 5.620159 8.860769 38 H 8.843910 10.901064 5.825758 3.483336 10.020975 39 H 7.088484 9.347136 4.861746 3.484028 8.221033 40 H 5.504648 7.690382 2.492035 5.631846 6.768151 41 H 3.953425 4.920343 4.918832 10.748149 4.542318 42 H 6.459332 5.753491 8.246827 14.915414 6.336203 43 H 6.033084 5.189899 7.413486 14.629165 6.054610 44 H 3.283959 3.899508 3.763474 10.633217 4.107162 45 H 2.619206 4.195461 2.695955 8.930480 3.815049 46 H 5.622604 7.075343 2.924526 9.531952 6.711377 47 H 6.651641 7.841266 3.442882 10.486714 7.717971 48 H 5.879051 6.795458 4.132733 11.228123 6.760450 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439676 1.547857 0.000000 14 C 4.696002 2.528858 1.560184 0.000000 15 C 5.867016 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892145 2.503749 1.499663 2.477768 17 C 7.054028 4.644606 4.772110 3.903873 4.682826 18 C 6.703063 4.263565 4.238175 3.656467 4.325933 19 C 10.730277 8.835600 8.880655 8.881285 9.192157 20 C 7.544523 5.242668 5.249534 4.912657 5.438151 21 C 8.531882 6.310384 6.508838 6.131033 6.724974 22 C 9.485907 7.381380 7.567716 7.321296 7.829329 23 C 9.564010 7.548401 7.584615 7.508228 7.869362 24 C 8.698024 6.686219 6.540780 6.558148 6.809259 25 C 7.652222 5.486071 5.286601 5.199990 5.509058 26 C 3.290249 2.527700 1.516850 2.516211 3.004203 27 C 4.024080 3.636014 2.525889 3.554996 3.567797 28 C 4.604474 4.771116 3.793533 4.696151 4.571906 29 C 4.615540 5.106203 4.334308 5.072640 5.081042 30 C 3.981936 4.383942 3.832050 4.406896 4.702363 31 C 3.265968 3.081812 2.546877 3.134167 3.707934 32 H 3.123257 4.454303 5.118607 6.635632 7.563221 33 H 1.077240 2.824275 3.703253 4.709229 5.898748 34 H 4.706213 2.637000 1.919492 2.478747 3.008497 35 H 4.633967 2.753439 2.157452 1.089591 2.153816 36 H 7.918511 5.584761 5.821840 4.936866 5.688509 37 H 8.708552 6.490354 6.815732 6.306900 7.008861 38 H 10.312441 8.254340 8.534775 8.253620 8.805095 39 H 9.001100 7.130134 6.869186 7.025206 7.145141 40 H 7.109393 4.978998 4.551585 4.566331 4.737996 41 H 4.533171 3.895093 2.722534 3.780232 3.653966 42 H 5.438924 6.153208 5.413662 6.115909 6.037267 43 H 4.436841 5.042085 4.676263 5.095519 5.453605 44 H 2.638809 1.086271 2.183353 2.663767 4.134484 45 H 3.272216 1.087342 2.157242 2.846678 4.213373 46 H 6.184349 4.175263 2.772264 2.157932 1.088373 47 H 6.752466 4.686072 3.498469 2.163384 1.088343 48 H 5.818628 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014919 2.496354 3.708396 1.398922 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791333 24 C 5.521226 4.938420 3.753469 2.446477 2.417718 25 C 4.140599 3.761384 2.479113 3.709048 1.398310 26 C 3.835225 6.191985 5.722558 10.257514 6.734459 27 C 4.827999 7.187686 6.529851 10.533359 7.362488 28 C 6.071488 8.466746 7.874495 11.876166 8.738696 29 C 6.522990 8.911745 8.507683 12.897970 9.517533 30 C 5.829317 8.135365 7.910536 12.681636 9.046930 31 C 4.500261 6.782299 6.560241 11.425880 7.714575 32 H 7.059811 8.502787 7.734159 10.106519 8.040446 33 H 5.473840 7.181848 7.017156 11.439795 8.010351 34 H 2.469338 4.213070 3.202412 7.087681 3.801862 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478343 1.076110 2.207480 6.598754 2.934347 37 H 4.825426 2.718312 2.721996 4.570513 2.155850 38 H 6.851446 5.050072 4.634566 2.667642 3.396640 39 H 6.157558 5.876127 4.619406 2.667718 3.397246 40 H 3.756444 4.032826 2.677118 4.580160 2.144447 41 H 4.847726 7.102214 6.268099 9.800325 6.919769 42 H 7.580172 9.971506 9.579684 13.920249 10.585975 43 H 6.474828 8.685099 8.601757 13.554544 9.808963 44 H 3.044470 4.662483 4.599485 9.534938 5.743850 45 H 2.632107 3.930199 3.455491 7.854018 4.314682 46 H 2.745151 4.782135 4.140278 8.473115 5.014260 47 H 2.699051 4.526384 4.395803 9.382542 5.560978 48 H 3.427901 5.713545 5.374895 10.150519 6.474992 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782584 2.404133 1.382309 0.000000 26 C 8.015446 9.053651 8.998999 7.884234 6.673703 27 C 8.706304 9.618500 9.368551 8.137971 7.045777 28 C 10.083299 10.999972 10.732055 9.483126 8.411856 29 C 10.820308 11.833718 11.693548 10.504159 9.355605 30 C 10.279750 11.387022 11.407193 10.315768 9.085053 31 C 8.923807 10.050483 10.126102 9.084332 7.825444 32 H 8.968704 9.532420 9.245855 8.346833 7.705873 33 H 8.978005 10.028282 10.214229 9.379760 8.252027 34 H 5.148643 6.027106 5.843529 4.702623 3.516886 35 H 6.802564 8.064265 8.377793 7.511423 6.139607 36 H 2.909707 4.235064 5.267347 5.289230 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285904 9.086458 8.704405 7.417407 6.422621 42 H 11.894854 12.899599 12.733655 11.524858 10.396032 43 H 10.990788 12.148265 12.253177 11.211698 9.951151 44 H 6.708173 7.877768 8.206294 7.444892 6.197084 45 H 5.311081 6.356375 6.567971 5.796159 4.630434 46 H 6.362437 7.338262 7.212615 6.061930 4.842211 47 H 6.749063 7.894662 8.045026 7.085716 5.785113 48 H 7.780557 8.868234 8.852738 7.736838 6.467293 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137075 5.135974 5.710386 6.256567 6.252257 33 H 3.395707 4.310164 4.740070 4.451095 3.559759 34 H 3.181704 3.591623 4.973266 5.855020 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234977 8.256374 9.528710 9.938646 9.113840 37 H 8.326493 9.154218 10.513604 11.136037 10.473300 38 H 10.034394 10.646073 12.028459 12.830158 12.335329 39 H 8.099953 8.171415 9.468222 10.583370 10.535030 40 H 5.844637 6.096419 7.444626 8.443651 8.269303 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176693 5.237500 4.263855 45 H 3.443715 4.433323 5.668794 6.124717 5.451708 46 H 3.360037 3.611561 4.716421 5.485151 5.324310 47 H 3.995879 4.610889 5.522436 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715356 0.000000 33 H 2.933304 4.152841 0.000000 34 H 4.416137 5.390225 5.247619 0.000000 35 H 2.804532 7.004048 4.398962 3.488096 0.000000 36 H 7.763953 9.350376 8.015657 5.249484 5.199869 37 H 9.099251 9.418188 9.050854 5.696341 6.829038 38 H 10.984231 10.354298 10.832755 7.057201 8.936681 39 H 9.376384 8.350344 9.752091 4.963146 8.037909 40 H 7.066455 7.169636 7.723996 2.689722 5.584946 41 H 3.358345 5.063890 5.009631 3.154520 4.414016 42 H 3.376745 6.939892 5.224890 6.904384 5.947380 43 H 2.129402 6.930794 3.786231 6.532395 4.530778 44 H 2.972314 5.153517 2.540627 3.533874 2.451019 45 H 4.130949 4.682960 3.704665 2.395958 3.255702 46 H 4.353307 7.438570 6.392996 2.552166 3.054041 47 H 4.500932 8.579351 6.691786 3.836284 2.508405 48 H 3.199533 7.594357 5.775837 3.651997 2.478166 36 37 38 39 40 36 H 0.000000 37 H 2.263272 0.000000 38 H 4.685983 2.449229 0.000000 39 H 6.304235 4.943563 4.291631 0.000000 40 H 4.769038 4.285874 4.942337 2.465910 0.000000 41 H 8.175470 8.844560 10.137724 7.346895 5.421248 42 H 10.993854 12.214031 13.900815 11.565345 9.465163 43 H 9.610833 11.099801 13.062907 11.484697 9.181640 44 H 5.522439 6.720108 8.685363 7.982223 5.776323 45 H 4.826753 5.504232 7.207151 6.317613 4.271379 46 H 5.799757 6.801711 8.358203 6.287675 3.971330 47 H 5.429564 6.936193 8.818139 7.500533 5.133999 48 H 6.718139 8.072199 9.856840 7.990677 5.625382 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517324 0.000000 44 H 4.658147 6.246963 4.715957 0.000000 45 H 4.478446 7.181599 6.118473 1.767022 0.000000 46 H 3.371164 6.436788 6.187900 4.651740 4.332321 47 H 4.719870 6.816330 6.074718 4.766469 4.906626 48 H 3.315582 5.103890 4.705187 4.427657 4.777181 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704166 0.0657470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841164573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442633751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 -0.000026 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000118 0.000005921 0.000002368 2 9 0.000002911 0.000004478 0.000002104 3 9 -0.000002967 -0.000002534 -0.000001310 4 8 -0.000001083 -0.000001410 -0.000000474 5 7 0.000004730 -0.000001367 0.000000213 6 7 0.000004839 -0.000003850 -0.000000954 7 7 0.000007555 -0.000003297 -0.000000311 8 7 -0.000001515 0.000001355 0.000000316 9 7 -0.000003797 -0.000007566 -0.000003533 10 6 0.000006411 -0.000004849 -0.000001170 11 6 0.000006792 -0.000000925 0.000000113 12 6 0.000003280 0.000000570 0.000000585 13 6 0.000000209 0.000000893 0.000000336 14 6 -0.000001084 0.000003340 0.000001179 15 6 -0.000004263 0.000003502 0.000000938 16 6 -0.000000965 0.000003088 0.000001212 17 6 -0.000000288 0.000004274 0.000001689 18 6 -0.000001122 0.000001727 0.000000441 19 6 -0.000003043 -0.000006164 -0.000002457 20 6 -0.000001661 -0.000000183 -0.000000214 21 6 -0.000000881 0.000000013 -0.000000097 22 6 -0.000001505 -0.000001761 -0.000000924 23 6 -0.000002715 -0.000004051 -0.000001922 24 6 -0.000003638 -0.000004272 -0.000002266 25 6 -0.000002900 -0.000002422 -0.000001316 26 6 0.000000212 0.000000787 0.000000294 27 6 -0.000001287 -0.000000997 -0.000000517 28 6 -0.000001432 -0.000000844 -0.000000581 29 6 -0.000000094 0.000000998 0.000000377 30 6 0.000001357 0.000002764 0.000001262 31 6 0.000001434 0.000002679 0.000001058 32 1 0.000006804 -0.000006910 -0.000001904 33 1 0.000007083 0.000000911 0.000001188 34 1 -0.000001387 -0.000001147 -0.000000766 35 1 -0.000000131 0.000004906 0.000001907 36 1 0.000000197 0.000005049 0.000002028 37 1 0.000000235 0.000001731 0.000000696 38 1 -0.000000744 -0.000001671 -0.000000685 39 1 -0.000004514 -0.000006033 -0.000002878 40 1 -0.000003629 -0.000002611 -0.000001402 41 1 -0.000002428 -0.000002330 -0.000001175 42 1 -0.000000238 0.000000997 0.000000369 43 1 0.000002440 0.000004236 0.000001954 44 1 0.000004176 0.000002427 0.000001461 45 1 0.000003314 -0.000000000 0.000000379 46 1 -0.000005231 0.000001803 0.000000101 47 1 -0.000005173 0.000005197 0.000001435 48 1 -0.000004381 0.000003548 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007566 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000053 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= 9.50D-11 DEPred=-4.17D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00235 0.00292 0.00356 0.00698 Eigenvalues --- 0.00844 0.01139 0.01341 0.01685 0.01776 Eigenvalues --- 0.01830 0.01891 0.01951 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02299 0.02314 0.02316 0.02327 0.02537 Eigenvalues --- 0.02597 0.02671 0.03385 0.03832 0.04720 Eigenvalues --- 0.04842 0.04980 0.05393 0.05455 0.05599 Eigenvalues --- 0.05697 0.05930 0.05974 0.06565 0.06962 Eigenvalues --- 0.07556 0.08309 0.08448 0.09612 0.12737 Eigenvalues --- 0.14951 0.15543 0.15805 0.15898 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16033 0.16075 0.16175 0.16452 0.17075 Eigenvalues --- 0.19206 0.19522 0.20891 0.22056 0.22271 Eigenvalues --- 0.22817 0.22915 0.23098 0.23628 0.24049 Eigenvalues --- 0.24241 0.24657 0.24968 0.25005 0.25070 Eigenvalues --- 0.25219 0.25723 0.25841 0.26403 0.26504 Eigenvalues --- 0.29511 0.30073 0.30518 0.31392 0.32650 Eigenvalues --- 0.33796 0.34200 0.34837 0.34950 0.34996 Eigenvalues --- 0.35073 0.35138 0.35390 0.35850 0.35950 Eigenvalues --- 0.35988 0.36008 0.36040 0.36079 0.36174 Eigenvalues --- 0.36413 0.36498 0.36642 0.37297 0.38565 Eigenvalues --- 0.39198 0.40232 0.41398 0.42435 0.42913 Eigenvalues --- 0.43251 0.43933 0.46120 0.46339 0.46972 Eigenvalues --- 0.47142 0.47350 0.47633 0.47976 0.48325 Eigenvalues --- 0.48844 0.49498 0.50674 0.52185 0.52875 Eigenvalues --- 0.53524 0.53943 0.54623 0.55835 0.60196 Eigenvalues --- 0.63701 0.67512 1.29157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.86870337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50047 0.49953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 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-0.00000 -0.00000 0.00000 -0.00000 0.00096 D98 -3.13368 0.00000 0.00000 -0.00000 0.00000 -3.13368 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13377 0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 -0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D105 0.02856 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000030 0.000004 NO Predicted change in Energy=-2.884109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103406 6.707357 2 9 0 -1.696998 11.031347 3.033322 3 9 0 2.321673 9.168295 -0.073681 4 8 0 1.177103 8.315080 4.493229 5 7 0 1.079508 11.286946 4.980477 6 7 0 2.365782 11.070339 5.323358 7 7 0 2.157538 13.025844 4.211448 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577546 4.015328 12.028168 10 6 0 2.968091 12.140439 4.841978 11 6 0 0.976255 12.449063 4.316289 12 6 0 0.046940 10.313918 5.241100 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258355 8.319588 4.396131 15 6 0 -1.263088 7.089971 3.487264 16 6 0 -1.428190 7.895643 5.824562 17 6 0 -2.170589 7.374863 8.072481 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820986 4.525314 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209790 6.269723 10.078392 22 6 0 0.686042 5.658894 10.933818 23 6 0 1.889907 5.153187 10.432337 24 6 0 2.181797 5.265568 9.070270 25 6 0 1.276021 5.876141 8.223189 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995442 28 6 0 1.318245 9.627099 0.694054 29 6 0 0.425102 10.532917 0.153629 30 6 0 -0.603147 11.000368 0.960312 31 6 0 -0.697121 10.542554 2.259208 32 1 0 4.028950 12.289679 4.956896 33 1 0 0.036020 12.825309 3.949078 34 1 0 0.990442 7.853036 5.328556 35 1 0 -2.085187 8.975608 4.125583 36 1 0 -2.727385 7.232318 8.982246 37 1 0 -1.128348 6.670699 10.482279 38 1 0 0.463842 5.576369 11.987636 39 1 0 3.111379 4.873689 8.683867 40 1 0 1.495475 5.957894 7.169248 41 1 0 1.937458 8.463524 2.382127 42 1 0 0.535742 10.864241 -0.867927 43 1 0 -1.327371 11.713821 0.596297 44 1 0 -0.907523 10.831621 5.209938 45 1 0 0.199419 9.921297 6.243553 46 1 0 -0.412946 6.452166 3.721827 47 1 0 -2.178843 6.518882 3.627763 48 1 0 -1.198191 7.387809 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382840 3.400843 5.619269 3.013126 0.000000 6 N 6.202820 4.663901 5.722566 3.113443 1.348698 7 N 7.487716 4.497049 5.768012 4.819954 2.185708 8 N 2.551088 5.225524 7.390171 2.792944 4.523879 9 N 9.328286 12.567919 13.213063 9.001405 10.430080 10 C 7.365011 5.124878 5.780589 4.238236 2.077108 11 C 6.296680 3.286671 5.643175 4.142640 1.342506 12 C 3.966939 2.903500 5.893536 2.414940 1.442534 13 C 3.993460 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752913 3.991088 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301391 17 C 1.711817 6.243980 9.474005 4.990200 5.952143 18 C 2.538354 6.275261 8.760106 4.096683 5.467548 19 C 8.171469 11.458166 12.306803 7.973114 9.426033 20 C 3.975386 7.547048 9.487656 4.770105 6.243073 21 C 4.688070 8.632373 10.857008 6.107455 7.267982 22 C 6.059508 9.846825 11.668600 6.984099 8.201954 23 C 6.748947 10.107625 11.255396 6.765993 8.246365 24 C 6.284006 9.205108 9.942972 5.590907 7.361959 25 C 4.971932 7.896183 8.987198 4.457668 6.311150 26 C 5.204326 2.363644 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834386 2.344107 3.602805 4.781377 4.367515 31 C 5.531729 1.355701 4.055130 3.669497 3.334042 32 H 8.284726 6.170091 6.161538 4.913804 3.115324 33 H 6.208100 2.657115 5.897504 4.684052 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452656 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133303 10.547550 6.047204 6.851759 37 H 4.410328 8.650178 11.382835 6.624788 7.513600 38 H 6.752839 10.705408 12.721197 8.010956 9.060354 39 H 7.106809 9.641883 9.785802 5.757260 7.679419 40 H 4.915329 7.282698 7.965507 3.580330 5.776032 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888819 43 H 7.270611 2.557632 4.499343 5.745425 5.019594 44 H 3.696772 2.323967 6.411785 3.345492 2.051405 45 H 3.625319 3.890269 6.706596 2.568937 2.057891 46 H 4.223603 4.805385 5.409378 2.567833 5.214089 47 H 3.538159 4.576885 6.401150 3.903553 5.931368 48 H 4.648455 3.724713 4.678645 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688505 0.000000 9 N 9.807957 12.012782 7.606753 0.000000 10 C 1.318946 1.355915 6.152877 10.864170 0.000000 11 C 2.201330 1.318749 5.760651 11.720396 2.083028 12 C 2.440485 3.587388 3.289164 9.909677 3.468228 13 C 3.197760 4.419905 2.953627 9.960090 4.223812 14 C 4.643355 5.818185 2.463187 10.008026 5.714939 15 C 5.690630 6.889101 3.133019 10.287478 6.726467 16 C 4.972335 6.463632 1.301575 8.865605 6.189592 17 C 6.464741 8.097768 2.300819 7.744352 7.717052 18 C 5.742081 7.617915 1.376355 6.843681 7.046261 19 C 8.883545 11.096290 6.464996 1.159436 9.994132 20 C 6.221875 8.289711 2.455755 5.377742 7.517190 21 C 7.231171 9.255833 3.729673 4.819526 8.484355 22 C 7.973864 10.081047 4.867853 3.501386 9.183065 23 C 7.832038 10.037421 5.070811 2.586411 9.013118 24 C 6.911481 9.155907 4.228662 3.501481 8.109289 25 C 6.047833 8.245568 2.849226 4.820530 7.316907 26 C 3.619708 4.165590 4.409662 11.309557 4.257379 27 C 3.999030 4.543959 5.166956 11.523273 4.468944 28 C 4.960921 4.962655 6.509670 12.847512 5.122903 29 C 5.548078 5.067733 7.178359 13.907608 5.570596 30 C 5.277841 4.721633 6.658254 13.739229 5.396372 31 C 4.364510 4.257587 5.336223 12.502401 4.760012 32 H 2.094568 2.144718 6.883989 10.893647 1.077452 33 H 3.224338 2.147066 6.088760 12.467152 3.140598 34 H 3.498947 5.419224 1.960036 8.142844 4.746544 35 H 5.062973 5.866217 3.314875 10.914292 6.005414 36 H 7.352429 8.954771 3.340584 7.705766 8.583118 37 H 7.627597 9.513582 4.076032 5.620160 8.860692 38 H 8.843850 10.901027 5.825756 3.483337 10.020914 39 H 7.088541 9.347191 4.861746 3.484027 8.221089 40 H 5.504710 7.690437 2.492036 5.631846 6.768209 41 H 3.953453 4.920327 4.918828 10.748137 4.542332 42 H 6.459376 5.753504 8.246826 14.915410 6.336246 43 H 6.033121 5.189924 7.413489 14.629172 6.054651 44 H 3.283957 3.899512 3.763492 10.633247 4.107162 45 H 2.619195 4.195461 2.695966 8.930508 3.815043 46 H 5.622611 7.075335 2.924509 9.531921 6.711379 47 H 6.651648 7.841266 3.442868 10.486687 7.717976 48 H 5.879068 6.795458 4.132723 11.228099 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892143 2.503748 1.499663 2.477767 17 C 7.054013 4.644588 4.772102 3.903873 4.682834 18 C 6.703062 4.263564 4.238173 3.656466 4.325929 19 C 10.730298 8.835621 8.880660 8.881282 9.192136 20 C 7.544530 5.242676 5.249535 4.912655 5.438140 21 C 8.531868 6.310374 6.508829 6.131030 6.724970 22 C 9.485900 7.381377 7.567710 7.321292 7.829320 23 C 9.564027 7.548418 7.584618 7.508225 7.869343 24 C 8.698061 6.686255 6.540794 6.558145 6.809232 25 C 7.652256 5.486106 5.286616 5.199988 5.509033 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024060 3.636015 2.525889 3.554996 3.567797 28 C 4.604456 4.771118 3.793533 4.696150 4.571906 29 C 4.615530 5.106206 4.334308 5.072640 5.081042 30 C 3.981935 4.383945 3.832051 4.406896 4.702362 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118615 6.635637 7.563231 33 H 1.077240 2.824274 3.703235 4.709223 5.898734 34 H 4.706203 2.637003 1.919493 2.478745 3.008491 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918493 5.584739 5.821831 4.936867 5.688520 37 H 8.708518 6.490324 6.815714 6.306896 7.008865 38 H 10.312423 8.254328 8.534763 8.253616 8.805090 39 H 9.001155 7.130184 6.869208 7.025204 7.145107 40 H 7.109447 4.979052 4.551612 4.566329 4.737961 41 H 4.533146 3.895093 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037266 43 H 4.436847 5.042088 4.676264 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722556 10.257516 6.734459 27 C 4.827998 7.187681 6.529847 10.533353 7.362483 28 C 6.071488 8.466742 7.874491 11.876159 8.738691 29 C 6.522990 8.911742 8.507680 12.897967 9.517530 30 C 5.829318 8.135362 7.910536 12.681640 9.046931 31 C 4.500262 6.782295 6.560242 11.425887 7.714578 32 H 7.059800 8.502739 7.734129 10.106504 8.040419 33 H 5.473843 7.181848 7.017166 11.439826 8.010368 34 H 2.469335 4.213061 3.202406 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677117 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800314 6.919761 42 H 7.580172 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685096 8.601757 13.554551 9.808966 44 H 3.044474 4.662474 4.599493 9.534967 5.743866 45 H 2.632097 3.930170 3.455486 7.854044 4.314691 46 H 2.745149 4.782141 4.140270 8.473086 5.014244 47 H 2.699051 4.526399 4.395800 9.382517 5.560966 48 H 3.427902 5.713553 5.374891 10.150497 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998999 7.884244 6.673713 27 C 8.706291 9.618488 9.368545 8.137973 7.045780 28 C 10.083287 10.999959 10.732048 9.483126 8.411858 29 C 10.820298 11.833709 11.693546 10.504163 9.355610 30 C 10.279743 11.387018 11.407196 10.315778 9.085062 31 C 8.923801 10.050479 10.126107 9.084345 7.825457 32 H 8.968641 9.532363 9.245836 8.346853 7.705891 33 H 8.978008 10.028291 10.214256 9.379801 8.252064 34 H 5.148629 6.027095 5.843527 4.702632 3.516898 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285888 9.086441 8.704394 7.417405 6.422621 42 H 11.894844 12.899589 12.733651 11.524860 10.396035 43 H 10.990783 12.148263 12.253182 11.211710 9.951162 44 H 6.708173 7.877776 8.206320 7.444932 6.197122 45 H 5.311067 6.356372 6.567994 5.796203 4.630477 46 H 6.362427 7.338247 7.212588 6.061894 4.842177 47 H 6.749064 7.894655 8.045003 7.085681 5.785079 48 H 7.780552 8.868224 8.852718 7.736811 6.467269 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710436 6.256622 6.252306 33 H 3.395674 4.310122 4.740024 4.451054 3.559728 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326475 9.154198 10.513585 11.136021 10.473286 38 H 10.034382 10.646056 12.028442 12.830145 12.335320 39 H 8.099970 8.171424 9.468229 10.583379 10.535047 40 H 5.844657 6.096433 7.444637 8.443663 8.269319 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610888 5.522435 5.912919 5.448103 48 H 2.664136 3.038784 3.795158 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715393 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390220 5.247607 0.000000 35 H 2.804533 7.004058 4.398963 3.488095 0.000000 36 H 7.763947 9.350316 8.015656 5.249474 5.199871 37 H 9.099237 9.418095 9.050840 5.696319 6.829036 38 H 10.984223 10.354218 10.832756 7.057186 8.936681 39 H 9.376404 8.350399 9.752145 4.963164 8.037910 40 H 7.066476 7.169693 7.724047 2.689753 5.584948 41 H 3.358345 5.063916 5.009588 3.154517 4.414016 42 H 3.376744 6.939953 5.224849 6.904383 5.947381 43 H 2.129402 6.930845 3.786209 6.532395 4.530778 44 H 2.972312 5.153516 2.540637 3.533880 2.451021 45 H 4.130950 4.682951 3.704673 2.395964 3.255695 46 H 4.353307 7.438576 6.392978 2.552158 3.054041 47 H 4.500931 8.579359 6.691777 3.836278 2.508405 48 H 3.199533 7.594376 5.775818 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844538 10.137703 7.346900 5.421260 42 H 10.993851 12.214015 13.900801 11.565353 9.465173 43 H 9.610829 11.099790 13.062900 11.484716 9.181657 44 H 5.522426 6.720091 8.685362 7.982275 5.776375 45 H 4.826720 5.504194 7.207136 6.317673 4.271444 46 H 5.799765 6.801711 8.358193 6.287631 3.971283 47 H 5.429584 6.936208 8.818140 7.500487 5.133950 48 H 6.718150 8.072201 9.856833 7.990643 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371165 6.436789 6.187901 4.651742 4.332316 47 H 4.719870 6.816329 6.074716 4.766471 4.906619 48 H 3.315581 5.103889 4.705187 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840469465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441938672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000008 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-15 for 1302 830. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000240 0.000005853 0.000002324 2 9 0.000002987 0.000004396 0.000002053 3 9 -0.000002892 -0.000002574 -0.000001356 4 8 -0.000001139 -0.000001385 -0.000000662 5 7 0.000004859 -0.000001193 -0.000000002 6 7 0.000004787 -0.000003915 -0.000000981 7 7 0.000007501 -0.000003251 -0.000000352 8 7 -0.000001394 0.000001331 0.000000258 9 7 -0.000003651 -0.000007639 -0.000003358 10 6 0.000006479 -0.000004862 -0.000001168 11 6 0.000006705 -0.000000916 0.000000405 12 6 0.000003253 0.000000589 0.000000608 13 6 0.000000265 0.000000730 0.000000258 14 6 -0.000001192 0.000003272 0.000001174 15 6 -0.000004209 0.000003504 0.000000890 16 6 -0.000001083 0.000003358 0.000001072 17 6 -0.000000325 0.000004231 0.000001583 18 6 -0.000001178 0.000001771 0.000000733 19 6 -0.000003468 -0.000005891 -0.000002926 20 6 -0.000001637 -0.000000216 -0.000000233 21 6 -0.000000866 0.000000008 -0.000000046 22 6 -0.000001265 -0.000001924 -0.000000950 23 6 -0.000002631 -0.000004106 -0.000001828 24 6 -0.000003524 -0.000004328 -0.000001930 25 6 -0.000002931 -0.000002414 -0.000001288 26 6 0.000000142 0.000000868 0.000000289 27 6 -0.000001414 -0.000000914 -0.000000456 28 6 -0.000001383 -0.000000895 -0.000000450 29 6 -0.000000155 0.000001029 0.000000340 30 6 0.000001322 0.000002792 0.000001289 31 6 0.000001497 0.000002626 0.000001251 32 1 0.000006812 -0.000006934 -0.000001933 33 1 0.000007107 0.000000875 0.000001199 34 1 -0.000001364 -0.000001217 -0.000000641 35 1 -0.000000112 0.000004891 0.000001911 36 1 0.000000183 0.000005049 0.000001991 37 1 0.000000209 0.000001687 0.000000674 38 1 -0.000000767 -0.000001675 -0.000000759 39 1 -0.000004571 -0.000005976 -0.000002879 40 1 -0.000003618 -0.000002573 -0.000001458 41 1 -0.000002413 -0.000002375 -0.000001216 42 1 -0.000000246 0.000001010 0.000000338 43 1 0.000002460 0.000004237 0.000001934 44 1 0.000004198 0.000002433 0.000001432 45 1 0.000003251 0.000000074 0.000000436 46 1 -0.000005236 0.000001793 0.000000100 47 1 -0.000005184 0.000005187 0.000001431 48 1 -0.000004410 0.000003576 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007639 RMS 0.000002881 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 0.000000036 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= -8.09D-11 DEPred=-2.88D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00152 0.00237 0.00316 0.00369 0.00699 Eigenvalues --- 0.00843 0.01144 0.01344 0.01686 0.01778 Eigenvalues --- 0.01832 0.01896 0.01952 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02299 0.02314 0.02317 0.02327 0.02551 Eigenvalues --- 0.02603 0.02678 0.03386 0.03854 0.04721 Eigenvalues --- 0.04847 0.04986 0.05395 0.05458 0.05602 Eigenvalues --- 0.05697 0.05969 0.05976 0.06573 0.07006 Eigenvalues --- 0.07571 0.08346 0.08463 0.09619 0.12759 Eigenvalues --- 0.15024 0.15577 0.15828 0.15895 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16018 Eigenvalues --- 0.16034 0.16079 0.16176 0.16476 0.17080 Eigenvalues --- 0.19221 0.19535 0.20924 0.22056 0.22263 Eigenvalues --- 0.22845 0.22912 0.23115 0.23630 0.24043 Eigenvalues --- 0.24248 0.24657 0.24971 0.25007 0.25069 Eigenvalues --- 0.25221 0.25715 0.25854 0.26423 0.26552 Eigenvalues --- 0.29562 0.30078 0.30512 0.31411 0.32663 Eigenvalues --- 0.33811 0.34169 0.34841 0.34955 0.35002 Eigenvalues --- 0.35078 0.35144 0.35394 0.35853 0.35950 Eigenvalues --- 0.35989 0.36008 0.36037 0.36084 0.36182 Eigenvalues --- 0.36416 0.36498 0.36643 0.37305 0.38546 Eigenvalues --- 0.39221 0.40257 0.41392 0.42437 0.42929 Eigenvalues --- 0.43277 0.43932 0.46132 0.46348 0.47002 Eigenvalues --- 0.47174 0.47362 0.47635 0.47976 0.48348 Eigenvalues --- 0.48845 0.49535 0.50674 0.52194 0.52917 Eigenvalues --- 0.53573 0.53952 0.54634 0.55827 0.60197 Eigenvalues --- 0.63683 0.67446 1.29165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.72307940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65445 0.34555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 -0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 -0.00000 0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 -0.00000 0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 -0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 -0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 -0.00000 0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 0.00000 2.13899 A14 2.21677 0.00000 -0.00000 0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 -0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 0.00000 1.88573 A18 1.93288 0.00000 -0.00000 0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 -0.00000 0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 -0.00000 0.00000 0.00000 1.86748 A24 1.90079 0.00000 0.00000 -0.00000 0.00000 1.90079 A25 1.93955 0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 -0.00000 0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A43 2.10515 0.00000 -0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 -0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 0.00000 2.09875 A53 2.07602 0.00000 -0.00000 0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.038660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103397 6.707352 2 9 0 -1.696992 11.031351 3.033330 3 9 0 2.321668 9.168297 -0.073686 4 8 0 1.177103 8.315070 4.493223 5 7 0 1.079513 11.286941 4.980475 6 7 0 2.365791 11.070329 5.323337 7 7 0 2.157535 13.025845 4.211450 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577546 4.015343 12.028178 10 6 0 2.968095 12.140433 4.841959 11 6 0 0.976253 12.449063 4.316299 12 6 0 0.046947 10.313911 5.241102 13 6 0 0.063436 9.133606 4.239868 14 6 0 -1.258355 8.319587 4.396130 15 6 0 -1.263092 7.089971 3.487260 16 6 0 -1.428190 7.895640 5.824560 17 6 0 -2.170592 7.374855 8.072477 18 6 0 -0.877312 7.027770 7.795506 19 6 0 2.820986 4.525325 11.312757 20 6 0 0.069019 6.385150 8.712404 21 6 0 -0.209796 6.269717 10.078391 22 6 0 0.686036 5.658893 10.933819 23 6 0 1.889906 5.153194 10.432342 24 6 0 2.181801 5.265580 9.070277 25 6 0 1.276024 5.876149 8.223193 26 6 0 0.193141 9.629452 2.812231 27 6 0 1.221566 9.170867 1.995439 28 6 0 1.318243 9.627102 0.694052 29 6 0 0.425102 10.532925 0.153632 30 6 0 -0.603144 11.000376 0.960318 31 6 0 -0.697118 10.542558 2.259213 32 1 0 4.028956 12.289671 4.956866 33 1 0 0.036013 12.825315 3.949104 34 1 0 0.990442 7.853028 5.328551 35 1 0 -2.085186 8.975609 4.125583 36 1 0 -2.727390 7.232308 8.982241 37 1 0 -1.128358 6.670687 10.482275 38 1 0 0.463833 5.576364 11.987636 39 1 0 3.111387 4.873707 8.683876 40 1 0 1.495483 5.957906 7.169253 41 1 0 1.937455 8.463519 2.382120 42 1 0 0.535741 10.864252 -0.867923 43 1 0 -1.327366 11.713832 0.596307 44 1 0 -0.907516 10.831613 5.209947 45 1 0 0.199432 9.921287 6.243553 46 1 0 -0.412953 6.452163 3.721822 47 1 0 -2.178849 6.518885 3.627759 48 1 0 -1.198194 7.387811 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646712 4.215435 4.784840 0.000000 5 N 5.382847 3.400836 5.619266 3.013130 0.000000 6 N 6.202834 4.663890 5.722546 3.113442 1.348698 7 N 7.487721 4.497038 5.768016 4.819963 2.185708 8 N 2.551088 5.225520 7.390174 2.792945 4.523877 9 N 9.328286 12.567912 13.213072 9.001406 10.430072 10 C 7.365021 5.124865 5.780574 4.238239 2.077108 11 C 6.296681 3.286664 5.643186 4.142649 1.342506 12 C 3.966946 2.903499 5.893535 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752909 3.991090 5.463542 2.909876 5.033095 16 C 1.731084 4.206650 7.104253 2.955661 4.301392 17 C 1.711817 6.243978 9.474007 4.990203 5.952149 18 C 2.538354 6.275258 8.760110 4.096686 5.467549 19 C 8.171468 11.458159 12.306811 7.973115 9.426026 20 C 3.975386 7.547043 9.487661 4.770107 6.243071 21 C 4.688070 8.632369 10.857014 6.107459 7.267984 22 C 6.059507 9.846820 11.668607 6.984103 8.201954 23 C 6.748947 10.107619 11.255404 6.765995 8.246359 24 C 6.284007 9.205101 9.942979 5.590906 7.361950 25 C 4.971933 7.896177 8.987203 4.457667 6.311141 26 C 5.204327 2.363643 3.615496 2.349790 2.869531 27 C 6.352255 3.613391 2.343398 2.640699 3.661746 28 C 7.503185 4.066421 1.344167 4.021822 4.602768 29 C 7.741324 3.611699 2.347519 4.931171 4.929017 30 C 6.834385 2.344108 3.602805 4.781377 4.367507 31 C 5.531729 1.355701 4.055130 3.669497 3.334035 32 H 8.284739 6.170077 6.161514 4.913806 3.115324 33 H 6.208096 2.657115 5.897528 4.684064 2.125844 34 H 4.137669 4.753113 5.717190 0.972675 3.452658 35 H 2.845102 2.360039 6.090267 3.348731 4.011036 36 H 2.442263 7.133301 10.547552 6.047207 6.851765 37 H 4.410327 8.650175 11.382841 6.624794 7.513608 38 H 6.752838 10.705403 12.721204 8.010961 9.060356 39 H 7.106810 9.641875 9.785809 5.757257 7.679404 40 H 4.915330 7.282692 7.965511 3.580325 5.776019 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765270 4.498088 2.587781 5.970893 5.888813 43 H 7.270610 2.557633 4.499343 5.745425 5.019585 44 H 3.696773 2.323969 6.411788 3.345492 2.051405 45 H 3.625332 3.890270 6.706593 2.568935 2.057892 46 H 4.223599 4.805387 5.409383 2.567832 5.214091 47 H 3.538153 4.576885 6.401151 3.903553 5.931368 48 H 4.648452 3.724716 4.678645 3.272331 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688504 0.000000 9 N 9.807959 12.012777 7.606754 0.000000 10 C 1.318946 1.355915 6.152880 10.864173 0.000000 11 C 2.201330 1.318749 5.760648 11.720385 2.083028 12 C 2.440485 3.587388 3.289158 9.909666 3.468228 13 C 3.197756 4.419908 2.953626 9.960088 4.223810 14 C 4.643354 5.818185 2.463187 10.008027 5.714938 15 C 5.690626 6.889103 3.133023 10.287487 6.726464 16 C 4.972340 6.463633 1.301575 8.865606 6.189596 17 C 6.464756 8.097772 2.300820 7.744351 7.717065 18 C 5.742092 7.617917 1.376355 6.843681 7.046270 19 C 8.883548 11.096287 6.464997 1.159436 9.994135 20 C 6.221883 8.289711 2.455756 5.377742 7.517198 21 C 7.231186 9.255837 3.729674 4.819526 8.484369 22 C 7.973877 10.081049 4.867854 3.501386 9.183077 23 C 7.832042 10.037419 5.070811 2.586411 9.013123 24 C 6.911477 9.155900 4.228662 3.501481 8.109287 25 C 6.047831 8.245562 2.849227 4.820530 7.316905 26 C 3.619695 4.165590 4.409662 11.309557 4.257369 27 C 3.999014 4.543962 5.166958 11.523277 4.468933 28 C 4.960901 4.962655 6.509672 12.847517 5.122887 29 C 5.548057 5.067727 7.178360 13.907610 5.570576 30 C 5.277822 4.721623 6.658253 13.739227 5.396352 31 C 4.364495 4.257580 5.336222 12.502398 4.759997 32 H 2.094568 2.144718 6.883995 10.893656 1.077452 33 H 3.224338 2.147066 6.088754 12.467136 3.140598 34 H 3.498948 5.419231 1.960037 8.142845 4.746549 35 H 5.062970 5.866214 3.314875 10.914292 6.005410 36 H 7.352447 8.954776 3.340584 7.705765 8.583133 37 H 7.627619 9.513589 4.076032 5.620160 8.860712 38 H 8.843867 10.901031 5.825757 3.483337 10.020930 39 H 7.088529 9.347181 4.861747 3.484027 8.221080 40 H 5.504699 7.690428 2.492037 5.631846 6.768200 41 H 3.953440 4.920335 4.918831 10.748144 4.542326 42 H 6.459354 5.753497 8.246827 14.915413 6.336224 43 H 6.033103 5.189910 7.413488 14.629168 6.054630 44 H 3.283958 3.899511 3.763482 10.633230 4.107162 45 H 2.619200 4.195461 2.695961 8.930493 3.815045 46 H 5.622609 7.075340 2.924513 9.531931 6.711379 47 H 6.651645 7.841266 3.442873 10.486699 7.717974 48 H 5.879059 6.795459 4.132726 11.228107 6.760457 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696000 2.528858 1.560185 0.000000 15 C 5.867013 3.896916 2.550007 1.529059 0.000000 16 C 5.365619 2.892143 2.503749 1.499663 2.477767 17 C 7.054013 4.644590 4.772104 3.903873 4.682833 18 C 6.703059 4.263561 4.238173 3.656467 4.325931 19 C 10.730288 8.835610 8.880658 8.881283 9.192143 20 C 7.544524 5.242669 5.249534 4.912656 5.438144 21 C 8.531865 6.310371 6.508829 6.131031 6.724972 22 C 9.485895 7.381372 7.567710 7.321293 7.829324 23 C 9.564019 7.548409 7.584616 7.508226 7.869350 24 C 8.698051 6.686242 6.540791 6.558147 6.809241 25 C 7.652247 5.486094 5.286612 5.199989 5.509041 26 C 3.290242 2.527701 1.516850 2.516212 3.004204 27 C 4.024070 3.636015 2.525889 3.554996 3.567798 28 C 4.604465 4.771117 3.793533 4.696151 4.571908 29 C 4.615534 5.106204 4.334308 5.072641 5.081044 30 C 3.981934 4.383944 3.832050 4.406896 4.702365 31 C 3.265966 3.081814 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118612 6.635635 7.563227 33 H 1.077240 2.824275 3.703243 4.709225 5.898741 34 H 4.706209 2.637001 1.919492 2.478745 3.008492 35 H 4.633968 2.753439 2.157452 1.089591 2.153816 36 H 7.918492 5.584742 5.821833 4.936867 5.688518 37 H 8.708518 6.490325 6.815716 6.306896 7.008865 38 H 10.312419 8.254324 8.534764 8.253616 8.805093 39 H 9.001141 7.130168 6.869203 7.025205 7.145118 40 H 7.109435 4.979036 4.551607 4.566331 4.737972 41 H 4.533158 3.895093 2.722534 3.780232 3.653966 42 H 5.438919 6.153209 5.413662 6.115910 6.037269 43 H 4.436842 5.042087 4.676263 5.095519 5.453608 44 H 2.638813 1.086272 2.183353 2.663768 4.134485 45 H 3.272218 1.087342 2.157241 2.846675 4.213369 46 H 6.184344 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140599 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257515 6.734459 27 C 4.827999 7.187683 6.529849 10.533357 7.362485 28 C 6.071488 8.466743 7.874493 11.876163 8.738694 29 C 6.522990 8.911742 8.507681 12.897969 9.517532 30 C 5.829317 8.135361 7.910535 12.681638 9.046930 31 C 4.500261 6.782294 6.560240 11.425883 7.714576 32 H 7.059805 8.502756 7.734142 10.106514 8.040431 33 H 5.473840 7.181840 7.017157 11.439811 8.010358 34 H 2.469337 4.213065 3.202409 7.087681 3.801861 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050073 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847726 7.102211 6.268097 9.800320 6.919766 42 H 7.580173 9.971504 9.579683 13.920248 10.585974 43 H 6.474828 8.685095 8.601756 13.554548 9.808964 44 H 3.044469 4.662470 4.599484 9.534951 5.743854 45 H 2.632101 3.930178 3.455485 7.854029 4.314683 46 H 2.745148 4.782139 4.140272 8.473096 5.014249 47 H 2.699052 4.526397 4.395803 9.382528 5.560972 48 H 3.427901 5.713552 5.374892 10.150504 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053644 8.998999 7.884243 6.673711 27 C 8.706295 9.618492 9.368549 8.137976 7.045782 28 C 10.083291 10.999963 10.732052 9.483130 8.411860 29 C 10.820300 11.833711 11.693548 10.504165 9.355611 30 C 10.279743 11.387017 11.407194 10.315776 9.085061 31 C 8.923800 10.050477 10.126104 9.084342 7.825454 32 H 8.968661 9.532382 9.245847 8.346855 7.705893 33 H 8.977997 10.028279 10.214242 9.379787 8.252052 34 H 5.148633 6.027099 5.843528 4.702631 3.516896 35 H 6.802563 8.064264 8.377793 7.511424 6.139608 36 H 2.909709 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285894 9.086448 8.704401 7.417409 6.422625 42 H 11.894846 12.899592 12.733654 11.524863 10.396037 43 H 10.990781 12.148261 12.253180 11.211707 9.951160 44 H 6.708164 7.877764 8.206304 7.444915 6.197106 45 H 5.311065 6.356365 6.567981 5.796185 4.630460 46 H 6.362431 7.338253 7.212597 6.061905 4.842187 47 H 6.749068 7.894661 8.045013 7.085694 5.785091 48 H 7.780554 8.868228 8.852724 7.736820 6.467276 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137091 5.135993 5.710413 6.256595 6.252282 33 H 3.395690 4.310142 4.740046 4.451073 3.559742 34 H 3.181703 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938304 4.876800 4.950068 4.039187 36 H 7.234972 8.256371 9.528707 9.938643 9.113836 37 H 8.326478 9.154203 10.513589 11.136023 10.473286 38 H 10.034384 10.646061 12.028447 12.830147 12.335319 39 H 8.099968 8.171425 9.468232 10.583381 10.535044 40 H 5.844654 6.096433 7.444638 8.443664 8.269318 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899255 4.198109 5.176693 5.237500 4.263856 45 H 3.443716 4.433323 5.668795 6.124718 5.451709 46 H 3.360040 3.611565 4.716426 5.485157 5.324314 47 H 3.995879 4.610889 5.522437 5.912921 5.448105 48 H 2.664136 3.038784 3.795160 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715375 0.000000 33 H 2.933290 4.152841 0.000000 34 H 4.416138 5.390225 5.247613 0.000000 35 H 2.804532 7.004054 4.398962 3.488095 0.000000 36 H 7.763947 9.350336 8.015646 5.249478 5.199870 37 H 9.099237 9.418122 9.050830 5.696325 6.829035 38 H 10.984222 10.354243 10.832743 7.057190 8.936680 39 H 9.376400 8.350393 9.752130 4.963161 8.037910 40 H 7.066472 7.169686 7.724035 2.689747 5.584948 41 H 3.358345 5.063905 5.009609 3.154519 4.414016 42 H 3.376745 6.939923 5.224868 6.904384 5.947380 43 H 2.129402 6.930819 3.786218 6.532395 4.530778 44 H 2.972314 5.153517 2.540633 3.533877 2.451021 45 H 4.130950 4.682955 3.704670 2.395960 3.255700 46 H 4.353310 7.438575 6.392988 2.552160 3.054041 47 H 4.500932 8.579356 6.691781 3.836280 2.508405 48 H 3.199536 7.594367 5.775828 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175467 8.844545 10.137710 7.346904 5.421262 42 H 10.993851 12.214017 13.900804 11.565355 9.465175 43 H 9.610828 11.099788 13.062898 11.484712 9.181655 44 H 5.522422 6.720084 8.685351 7.982256 5.776358 45 H 4.826729 5.504198 7.207133 6.317651 4.271423 46 H 5.799763 6.801712 8.358197 6.287644 3.971296 47 H 5.429581 6.936208 8.818144 7.500502 5.133965 48 H 6.718148 8.072201 9.856836 7.990653 5.625358 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246963 4.715958 0.000000 45 H 4.478446 7.181600 6.118474 1.767023 0.000000 46 H 3.371168 6.436794 6.187905 4.651741 4.332316 47 H 4.719871 6.816331 6.074718 4.766470 4.906622 48 H 3.315579 5.103892 4.705191 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842043260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443512429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3444. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 89. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000069 0.000005920 0.000002311 2 9 0.000002953 0.000004393 0.000002078 3 9 -0.000002907 -0.000002571 -0.000001321 4 8 -0.000001102 -0.000001401 -0.000000697 5 7 0.000004868 -0.000001453 0.000000126 6 7 0.000004674 -0.000003758 -0.000000961 7 7 0.000007778 -0.000003155 -0.000000408 8 7 -0.000001544 0.000001288 0.000000405 9 7 -0.000003697 -0.000007631 -0.000003410 10 6 0.000006439 -0.000004873 -0.000001152 11 6 0.000006608 -0.000001038 0.000000374 12 6 0.000003275 0.000000650 0.000000617 13 6 0.000000222 0.000000840 0.000000384 14 6 -0.000001175 0.000003259 0.000001106 15 6 -0.000004205 0.000003455 0.000000851 16 6 -0.000000851 0.000003276 0.000001256 17 6 -0.000000179 0.000004202 0.000001641 18 6 -0.000001054 0.000001820 0.000000464 19 6 -0.000003154 -0.000006079 -0.000002625 20 6 -0.000001666 -0.000000200 -0.000000310 21 6 -0.000000849 0.000000046 -0.000000104 22 6 -0.000001460 -0.000001834 -0.000000832 23 6 -0.000002762 -0.000004032 -0.000001924 24 6 -0.000003515 -0.000004300 -0.000002212 25 6 -0.000003035 -0.000002391 -0.000001288 26 6 0.000000107 0.000000821 0.000000388 27 6 -0.000001343 -0.000000926 -0.000000540 28 6 -0.000001467 -0.000000784 -0.000000556 29 6 -0.000000122 0.000000962 0.000000414 30 6 0.000001380 0.000002761 0.000001230 31 6 0.000001494 0.000002666 0.000001174 32 1 0.000006794 -0.000006931 -0.000001922 33 1 0.000007036 0.000000921 0.000001136 34 1 -0.000001385 -0.000001231 -0.000000633 35 1 -0.000000130 0.000004902 0.000001898 36 1 0.000000151 0.000005058 0.000002002 37 1 0.000000220 0.000001694 0.000000686 38 1 -0.000000739 -0.000001672 -0.000000740 39 1 -0.000004547 -0.000006019 -0.000002864 40 1 -0.000003625 -0.000002599 -0.000001408 41 1 -0.000002393 -0.000002394 -0.000001192 42 1 -0.000000255 0.000000996 0.000000378 43 1 0.000002454 0.000004231 0.000001935 44 1 0.000004243 0.000002426 0.000001445 45 1 0.000003237 0.000000095 0.000000363 46 1 -0.000005245 0.000001809 0.000000105 47 1 -0.000005184 0.000005198 0.000001437 48 1 -0.000004412 0.000003582 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007778 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000034 Search for a local minimum. Step number 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= 7.69D-11 DEPred=-6.04D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00234 0.00295 0.00354 0.00697 Eigenvalues --- 0.00846 0.01138 0.01343 0.01685 0.01773 Eigenvalues --- 0.01829 0.01891 0.01951 0.02109 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02299 0.02314 0.02317 0.02327 0.02539 Eigenvalues --- 0.02598 0.02669 0.03386 0.03827 0.04721 Eigenvalues --- 0.04841 0.04977 0.05394 0.05454 0.05599 Eigenvalues --- 0.05696 0.05938 0.05976 0.06566 0.06935 Eigenvalues --- 0.07558 0.08307 0.08444 0.09612 0.12742 Eigenvalues --- 0.14954 0.15540 0.15805 0.15897 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16034 0.16076 0.16176 0.16451 0.17079 Eigenvalues --- 0.19211 0.19525 0.20959 0.22056 0.22268 Eigenvalues --- 0.22810 0.22904 0.23108 0.23628 0.24047 Eigenvalues --- 0.24245 0.24660 0.24970 0.25006 0.25058 Eigenvalues --- 0.25225 0.25717 0.25839 0.26417 0.26479 Eigenvalues --- 0.29502 0.30081 0.30516 0.31374 0.32633 Eigenvalues --- 0.33790 0.34189 0.34835 0.34949 0.34996 Eigenvalues --- 0.35071 0.35133 0.35391 0.35850 0.35950 Eigenvalues --- 0.35988 0.36009 0.36040 0.36075 0.36174 Eigenvalues --- 0.36412 0.36498 0.36639 0.37310 0.38564 Eigenvalues --- 0.39207 0.40236 0.41432 0.42436 0.42913 Eigenvalues --- 0.43261 0.43929 0.46120 0.46337 0.46959 Eigenvalues --- 0.47129 0.47344 0.47633 0.47971 0.48334 Eigenvalues --- 0.48844 0.49499 0.50683 0.52167 0.52860 Eigenvalues --- 0.53527 0.53951 0.54635 0.55836 0.60195 Eigenvalues --- 0.63697 0.67548 1.29150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.18676924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05053140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.414708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103427 6.707363 2 9 0 -1.697010 11.031335 3.033308 3 9 0 2.321688 9.168301 -0.073671 4 8 0 1.177105 8.315094 4.493237 5 7 0 1.079493 11.286956 4.980482 6 7 0 2.365762 11.070359 5.323391 7 7 0 2.157530 13.025849 4.211453 8 7 0 -0.480709 7.326355 6.511797 9 7 0 3.577542 4.015299 12.028152 10 6 0 2.968075 12.140456 4.842009 11 6 0 0.976248 12.449064 4.316277 12 6 0 0.046925 10.313926 5.241098 13 6 0 0.063432 9.133616 4.239870 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263073 7.089965 3.487267 16 6 0 -1.428188 7.895644 5.824562 17 6 0 -2.170579 7.374884 8.072488 18 6 0 -0.877305 7.027781 7.795509 19 6 0 2.820984 4.525291 11.312737 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209768 6.269755 10.078396 22 6 0 0.686062 5.658920 10.933819 23 6 0 1.889906 5.153172 10.432328 24 6 0 2.181778 5.265522 9.070254 25 6 0 1.276003 5.876103 8.223177 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221574 9.170875 1.995448 28 6 0 1.318254 9.627101 0.694058 29 6 0 0.425105 10.532910 0.153626 30 6 0 -0.603150 11.000356 0.960303 31 6 0 -0.697125 10.542547 2.259200 32 1 0 4.028932 12.289702 4.956946 33 1 0 0.036018 12.825301 3.949044 34 1 0 0.990443 7.853047 5.328562 35 1 0 -2.085188 8.975598 4.125576 36 1 0 -2.727372 7.232347 8.982256 37 1 0 -1.128308 6.670764 10.482291 38 1 0 0.463878 5.576419 11.987642 39 1 0 3.111344 4.873612 8.683843 40 1 0 1.495442 5.957832 7.169230 41 1 0 1.937468 8.463537 2.382138 42 1 0 0.535747 10.864231 -0.867931 43 1 0 -1.327378 11.713802 0.596283 44 1 0 -0.907539 10.831626 5.209926 45 1 0 0.199397 9.921308 6.243553 46 1 0 -0.412929 6.452165 3.721836 47 1 0 -2.178826 6.518871 3.627763 48 1 0 -1.198172 7.387799 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382817 3.400852 5.619272 3.013121 0.000000 6 N 6.202789 4.663916 5.722591 3.113445 1.348698 7 N 7.487696 4.497065 5.768008 4.819943 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523883 9 N 9.328285 12.567930 13.213051 9.001404 10.430096 10 C 7.364983 5.124896 5.780608 4.238232 2.077108 11 C 6.296664 3.286681 5.643161 4.142628 1.342506 12 C 3.966918 2.903501 5.893536 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822602 15 C 3.752926 3.991088 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955658 4.301387 17 C 1.711817 6.243976 9.474002 4.990192 5.952124 18 C 2.538353 6.275263 8.760102 4.096679 5.467542 19 C 8.171468 11.458176 12.306792 7.973112 9.426046 20 C 3.975386 7.547052 9.487649 4.770102 6.243073 21 C 4.688071 8.632369 10.856994 6.107441 7.267959 22 C 6.059508 9.846824 11.668585 6.984087 8.201939 23 C 6.748947 10.107633 11.255386 6.765991 8.246375 24 C 6.284005 9.205124 9.942969 5.590916 7.361993 25 C 4.971930 7.896199 8.987197 4.457679 6.311181 26 C 5.204320 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741321 3.611699 2.347519 4.931170 4.929031 30 C 6.834381 2.344107 3.602805 4.781377 4.367524 31 C 5.531722 1.355701 4.055129 3.669497 3.334051 32 H 8.284695 6.170111 6.161570 4.913802 3.115324 33 H 6.208091 2.657117 5.897472 4.684036 2.125843 34 H 4.137659 4.753115 5.717187 0.972676 3.452654 35 H 2.845103 2.360040 6.090268 3.348731 4.011041 36 H 2.442264 7.133298 10.547547 6.047196 6.851735 37 H 4.410330 8.650164 11.382816 6.624765 7.513555 38 H 6.752841 10.705403 12.721178 8.010939 9.060326 39 H 7.106807 9.641906 9.785804 5.757278 7.679471 40 H 4.915325 7.282722 7.965514 3.580358 5.776088 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888827 43 H 7.270606 2.557632 4.499343 5.745425 5.019605 44 H 3.696755 2.323965 6.411782 3.345492 2.051406 45 H 3.625289 3.890268 6.706598 2.568938 2.057890 46 H 4.223614 4.805385 5.409381 2.567834 5.214088 47 H 3.538181 4.576883 6.401150 3.903555 5.931368 48 H 4.648468 3.724712 4.678644 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688507 0.000000 9 N 9.807961 12.012795 7.606752 0.000000 10 C 1.318946 1.355915 6.152875 10.864174 0.000000 11 C 2.201330 1.318749 5.760657 11.720415 2.083028 12 C 2.440485 3.587388 3.289173 9.909696 3.468227 13 C 3.197767 4.419902 2.953630 9.960094 4.223815 14 C 4.643358 5.818186 2.463186 10.008023 5.714942 15 C 5.690636 6.889100 3.133011 10.287460 6.726471 16 C 4.972327 6.463629 1.301575 8.865604 6.189585 17 C 6.464709 8.097749 2.300820 7.744351 7.717023 18 C 5.742063 7.617907 1.376355 6.843681 7.046244 19 C 8.883547 11.096301 6.464995 1.159436 9.994133 20 C 6.221862 8.289709 2.455755 5.377741 7.517178 21 C 7.231129 9.255805 3.729671 4.819526 8.484313 22 C 7.973830 10.081026 4.867851 3.501386 9.183030 23 C 7.832035 10.037428 5.070809 2.586411 9.013116 24 C 6.911510 9.155939 4.228661 3.501481 8.109318 25 C 6.047861 8.245598 2.849226 4.820530 7.316934 26 C 3.619726 4.165591 4.409663 11.309558 4.257393 27 C 3.999051 4.543954 5.166955 11.523267 4.468958 28 C 4.960946 4.962654 6.509668 12.847505 5.122925 29 C 5.548105 5.067741 7.178359 13.907605 5.570622 30 C 5.277866 4.721647 6.658255 13.739232 5.396398 31 C 4.364530 4.257598 5.336225 12.502406 4.760032 32 H 2.094568 2.144718 6.883984 10.893643 1.077452 33 H 3.224338 2.147066 6.088770 12.467177 3.140598 34 H 3.498946 5.419217 1.960035 8.142843 4.746539 35 H 5.062977 5.866223 3.314876 10.914293 6.005420 36 H 7.352390 8.954748 3.340584 7.705765 8.583082 37 H 7.627530 9.513530 4.076028 5.620161 8.860625 38 H 8.843799 10.900991 5.825754 3.483337 10.020861 39 H 7.088597 9.347246 4.861747 3.484027 8.221146 40 H 5.504771 7.690493 2.492037 5.631846 6.768267 41 H 3.953470 4.920316 4.918826 10.748128 4.542339 42 H 6.459404 5.753513 8.246825 14.915406 6.336275 43 H 6.033146 5.189943 7.413491 14.629177 6.054679 44 H 3.283956 3.899514 3.763506 10.633272 4.107162 45 H 2.619190 4.195461 2.695975 8.930532 3.815039 46 H 5.622616 7.075331 2.924497 9.531897 6.711380 47 H 6.651652 7.841266 3.442859 10.486666 7.717979 48 H 5.879078 6.795458 4.132715 11.228079 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477768 17 C 7.054001 4.644574 4.772096 3.903873 4.682841 18 C 6.703061 4.263563 4.238171 3.656465 4.325926 19 C 10.730315 8.835638 8.880664 8.881279 9.192119 20 C 7.544534 5.242682 5.249535 4.912654 5.438132 21 C 8.531852 6.310362 6.508819 6.131027 6.724968 22 C 9.485890 7.381373 7.567703 7.321289 7.829314 23 C 9.564041 7.548433 7.584621 7.508222 7.869328 24 C 8.698096 6.686286 6.540807 6.558143 6.809210 25 C 7.652289 5.486137 5.286629 5.199986 5.509012 26 C 3.290230 2.527701 1.516850 2.516212 3.004203 27 C 4.024047 3.636015 2.525889 3.554997 3.567798 28 C 4.604445 4.771119 3.793533 4.696151 4.571906 29 C 4.615525 5.106206 4.334308 5.072640 5.081042 30 C 3.981936 4.383946 3.832051 4.406895 4.702362 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077241 2.824274 3.703224 4.709221 5.898725 34 H 4.706197 2.637006 1.919493 2.478744 3.008488 35 H 4.633975 2.753437 2.157452 1.089591 2.153817 36 H 7.918478 5.584722 5.821824 4.936868 5.688528 37 H 8.708480 6.490294 6.815695 6.306892 7.008870 38 H 10.312401 8.254314 8.534751 8.253612 8.805088 39 H 9.001207 7.130230 6.869228 7.025202 7.145079 40 H 7.109500 4.979102 4.551638 4.566328 4.737931 41 H 4.533130 3.895092 2.722534 3.780232 3.653967 42 H 5.438911 6.153211 5.413662 6.115909 6.037266 43 H 4.436853 5.042089 4.676264 5.095518 5.453604 44 H 2.638819 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846669 4.213364 46 H 6.184332 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818616 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722553 10.257516 6.734457 27 C 4.827998 7.187677 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911739 8.507678 12.897964 9.517528 30 C 5.829317 8.135358 7.910535 12.681642 9.046931 31 C 4.500261 6.782290 6.560241 11.425891 7.714579 32 H 7.059792 8.502704 7.734107 10.106498 8.040400 33 H 5.473845 7.181846 7.017172 11.439850 8.010380 34 H 2.469333 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825422 2.718320 2.721995 4.570514 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580161 2.144446 41 H 4.847724 7.102204 6.268088 9.800305 6.919755 42 H 7.580172 9.971501 9.579679 13.920241 10.585969 43 H 6.474828 8.685093 8.601757 13.554555 9.808967 44 H 3.044478 4.662467 4.599500 9.534990 5.743879 45 H 2.632090 3.930148 3.455482 7.854065 4.314698 46 H 2.745148 4.782145 4.140264 8.473064 5.014231 47 H 2.699053 4.526412 4.395799 9.382498 5.560958 48 H 3.427902 5.713559 5.374888 10.150479 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.998999 7.884253 6.673722 27 C 8.706278 9.618475 9.368540 8.137976 7.045785 28 C 10.083274 10.999947 10.732042 9.483128 8.411860 29 C 10.820288 11.833700 11.693543 10.504168 9.355615 30 C 10.279735 11.387011 11.407197 10.315787 9.085071 31 C 8.923793 10.050474 10.126110 9.084356 7.825468 32 H 8.968589 9.532317 9.245826 8.346879 7.705915 33 H 8.978004 10.028293 10.214276 9.379837 8.252098 34 H 5.148616 6.027085 5.843525 4.702641 3.516909 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267345 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704386 7.417404 6.422623 42 H 11.894834 12.899579 12.733647 11.524863 10.396039 43 H 10.990777 12.148259 12.253186 11.211721 9.951172 44 H 6.708171 7.877780 8.206340 7.444967 6.197156 45 H 5.311052 6.356367 6.568012 5.796242 4.630516 46 H 6.362421 7.338237 7.212568 6.061865 4.842149 47 H 6.749068 7.894653 8.044987 7.085652 5.785052 48 H 7.780549 8.868216 8.852702 7.736789 6.467249 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137122 5.136031 5.710467 6.256658 6.252339 33 H 3.395654 4.310094 4.739994 4.451027 3.559709 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234966 8.256364 9.528702 9.938639 9.113833 37 H 8.326457 9.154179 10.513567 11.136004 10.473271 38 H 10.034369 10.646040 12.028426 12.830131 12.335309 39 H 8.099986 8.171433 9.468236 10.583390 10.535062 40 H 5.844676 6.096447 7.444648 8.443676 8.269336 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433327 5.668800 6.124721 5.451711 46 H 3.360040 3.611564 4.716424 5.485153 5.324311 47 H 3.995878 4.610889 5.522435 5.912918 5.448101 48 H 2.664135 3.038784 3.795158 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715418 0.000000 33 H 2.933264 4.152841 0.000000 34 H 4.416138 5.390215 5.247600 0.000000 35 H 2.804533 7.004065 4.398965 3.488094 0.000000 36 H 7.763943 9.350273 8.015653 5.249466 5.199872 37 H 9.099222 9.418016 9.050817 5.696299 6.829033 38 H 10.984213 10.354152 10.832748 7.057171 8.936680 39 H 9.376422 8.350457 9.752195 4.963181 8.037912 40 H 7.066495 7.169752 7.724095 2.689781 5.584949 41 H 3.358345 5.063931 5.009560 3.154516 4.414017 42 H 3.376744 6.939993 5.224822 6.904382 5.947381 43 H 2.129402 6.930880 3.786197 6.532395 4.530778 44 H 2.972309 5.153516 2.540642 3.533885 2.451023 45 H 4.130950 4.682947 3.704678 2.395968 3.255690 46 H 4.353308 7.438580 6.392968 2.552154 3.054041 47 H 4.500930 8.579364 6.691772 3.836275 2.508405 48 H 3.199532 7.594387 5.775805 3.651986 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844518 10.137684 7.346906 5.421272 42 H 10.993849 12.213999 13.900787 11.565362 9.465184 43 H 9.610826 11.099775 13.062892 11.484732 9.181674 44 H 5.522416 6.720070 8.685357 7.982321 5.776423 45 H 4.826695 5.504156 7.207120 6.317728 4.271505 46 H 5.799771 6.801713 8.358186 6.287595 3.971243 47 H 5.429599 6.936224 8.818145 7.500448 5.133907 48 H 6.718158 8.072204 9.856829 7.990615 5.625321 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478450 7.181603 6.118475 1.767023 0.000000 46 H 3.371168 6.436790 6.187901 4.651744 4.332314 47 H 4.719871 6.816327 6.074714 4.766473 4.906616 48 H 3.315580 5.103888 4.705186 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840770524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442239745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000007 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2001 89. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000230 0.000005807 0.000002363 2 9 0.000002980 0.000004410 0.000002055 3 9 -0.000002914 -0.000002571 -0.000001325 4 8 -0.000000994 -0.000001351 -0.000000764 5 7 0.000004961 -0.000001113 -0.000000048 6 7 0.000005177 -0.000004030 -0.000000877 7 7 0.000007408 -0.000003368 -0.000000250 8 7 -0.000001335 0.000001290 0.000000339 9 7 -0.000003743 -0.000007578 -0.000003445 10 6 0.000006238 -0.000004848 -0.000001246 11 6 0.000006731 -0.000000642 0.000000247 12 6 0.000003093 0.000000446 0.000000633 13 6 0.000000207 0.000000551 0.000000369 14 6 -0.000001116 0.000003324 0.000001148 15 6 -0.000004222 0.000003474 0.000000880 16 6 -0.000001154 0.000003394 0.000001104 17 6 -0.000000293 0.000004205 0.000001521 18 6 -0.000001239 0.000001798 0.000000789 19 6 -0.000003127 -0.000006106 -0.000002604 20 6 -0.000001625 -0.000000228 -0.000000233 21 6 -0.000000898 0.000000036 -0.000000125 22 6 -0.000001487 -0.000001840 -0.000000884 23 6 -0.000002717 -0.000004043 -0.000001978 24 6 -0.000003456 -0.000004305 -0.000002122 25 6 -0.000002992 -0.000002371 -0.000001279 26 6 0.000000234 0.000000833 0.000000367 27 6 -0.000001232 -0.000000981 -0.000000624 28 6 -0.000001457 -0.000000849 -0.000000427 29 6 -0.000000083 0.000000967 0.000000371 30 6 0.000001388 0.000002806 0.000001163 31 6 0.000001245 0.000002843 0.000001212 32 1 0.000006782 -0.000006968 -0.000001936 33 1 0.000007103 0.000000880 0.000001221 34 1 -0.000001432 -0.000001264 -0.000000557 35 1 -0.000000142 0.000004936 0.000001892 36 1 0.000000189 0.000005094 0.000001954 37 1 0.000000232 0.000001629 0.000000679 38 1 -0.000000763 -0.000001701 -0.000000708 39 1 -0.000004535 -0.000005981 -0.000002865 40 1 -0.000003585 -0.000002578 -0.000001438 41 1 -0.000002449 -0.000002370 -0.000001214 42 1 -0.000000266 0.000001013 0.000000361 43 1 0.000002467 0.000004227 0.000001951 44 1 0.000004159 0.000002444 0.000001400 45 1 0.000003257 0.000000083 0.000000500 46 1 -0.000005217 0.000001801 0.000000114 47 1 -0.000005181 0.000005196 0.000001439 48 1 -0.000004422 0.000003597 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007578 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000068 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= -1.06D-10 DEPred=-1.41D-11 R= 7.46D+00 Trust test= 7.46D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00137 0.00238 0.00324 0.00382 0.00701 Eigenvalues --- 0.00846 0.01150 0.01352 0.01686 0.01780 Eigenvalues --- 0.01833 0.01899 0.01953 0.02110 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02239 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02300 0.02314 0.02317 0.02327 0.02554 Eigenvalues --- 0.02603 0.02680 0.03385 0.03855 0.04721 Eigenvalues --- 0.04847 0.04987 0.05398 0.05461 0.05600 Eigenvalues --- 0.05697 0.05973 0.05984 0.06576 0.07016 Eigenvalues --- 0.07567 0.08345 0.08469 0.09616 0.12761 Eigenvalues --- 0.14990 0.15590 0.15831 0.15897 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16035 0.16077 0.16177 0.16484 0.17076 Eigenvalues --- 0.19222 0.19549 0.20972 0.22055 0.22271 Eigenvalues --- 0.22844 0.22921 0.23118 0.23633 0.24045 Eigenvalues --- 0.24252 0.24663 0.24969 0.25008 0.25062 Eigenvalues --- 0.25225 0.25708 0.25853 0.26422 0.26532 Eigenvalues --- 0.29562 0.30068 0.30538 0.31465 0.32652 Eigenvalues --- 0.33813 0.34158 0.34849 0.34955 0.35004 Eigenvalues --- 0.35077 0.35144 0.35392 0.35854 0.35950 Eigenvalues --- 0.35989 0.36009 0.36041 0.36081 0.36183 Eigenvalues --- 0.36414 0.36498 0.36654 0.37305 0.38560 Eigenvalues --- 0.39233 0.40236 0.41427 0.42447 0.42925 Eigenvalues --- 0.43284 0.43969 0.46129 0.46330 0.47000 Eigenvalues --- 0.47226 0.47374 0.47635 0.47982 0.48324 Eigenvalues --- 0.48844 0.49538 0.50698 0.52206 0.52996 Eigenvalues --- 0.53633 0.53982 0.54633 0.55829 0.60202 Eigenvalues --- 0.63671 0.67476 1.29208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.04502190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33979 0.66021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 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-0.00000 0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 -0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.184825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103409 6.707357 2 9 0 -1.696998 11.031345 3.033321 3 9 0 2.321676 9.168296 -0.073680 4 8 0 1.177104 8.315080 4.493230 5 7 0 1.079506 11.286948 4.980477 6 7 0 2.365781 11.070341 5.323355 7 7 0 2.157532 13.025848 4.211449 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577544 4.015325 12.028167 10 6 0 2.968087 12.140443 4.841975 11 6 0 0.976250 12.449065 4.316290 12 6 0 0.046939 10.313918 5.241100 13 6 0 0.063435 9.133610 4.239870 14 6 0 -1.258354 8.319587 4.396130 15 6 0 -1.263086 7.089969 3.487264 16 6 0 -1.428189 7.895643 5.824562 17 6 0 -2.170587 7.374866 8.072482 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820985 4.525311 11.312749 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209787 6.269728 10.078393 22 6 0 0.686045 5.658899 10.933818 23 6 0 1.889906 5.153184 10.432337 24 6 0 2.181794 5.265560 9.070269 25 6 0 1.276017 5.876135 8.223188 26 6 0 0.193141 9.629452 2.812232 27 6 0 1.221569 9.170869 1.995443 28 6 0 1.318248 9.627100 0.694055 29 6 0 0.425104 10.532918 0.153629 30 6 0 -0.603145 11.000368 0.960312 31 6 0 -0.697120 10.542554 2.259208 32 1 0 4.028947 12.289684 4.956892 33 1 0 0.036014 12.825311 3.949082 34 1 0 0.990442 7.853035 5.328556 35 1 0 -2.085186 8.975606 4.125581 36 1 0 -2.727384 7.232322 8.982247 37 1 0 -1.128342 6.670710 10.482281 38 1 0 0.463848 5.576378 11.987638 39 1 0 3.111373 4.873676 8.683864 40 1 0 1.495470 5.957883 7.169245 41 1 0 1.937460 8.463525 2.382128 42 1 0 0.535744 10.864242 -0.867926 43 1 0 -1.327369 11.713820 0.596297 44 1 0 -0.907524 10.831619 5.209939 45 1 0 0.199419 9.921297 6.243553 46 1 0 -0.412944 6.452165 3.721828 47 1 0 -2.178841 6.518881 3.627762 48 1 0 -1.198187 7.387807 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850263 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382837 3.400841 5.619268 3.013127 0.000000 6 N 6.202818 4.663899 5.722561 3.113443 1.348698 7 N 7.487712 4.497047 5.768013 4.819956 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523880 9 N 9.328286 12.567920 13.213063 9.001405 10.430083 10 C 7.365008 5.124876 5.780586 4.238237 2.077108 11 C 6.296675 3.286669 5.643177 4.142642 1.342506 12 C 3.966936 2.903499 5.893536 2.414940 1.442534 13 C 3.993459 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752915 3.991089 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243978 9.474005 4.990199 5.952141 18 C 2.538353 6.275261 8.760106 4.096683 5.467548 19 C 8.171469 11.458167 12.306802 7.973113 9.426036 20 C 3.975386 7.547047 9.487656 4.770105 6.243074 21 C 4.688071 8.632371 10.857006 6.107453 7.267979 22 C 6.059508 9.846823 11.668598 6.984098 8.201952 23 C 6.748947 10.107625 11.255396 6.765993 8.246367 24 C 6.284006 9.205109 9.942973 5.590908 7.361966 25 C 4.971932 7.896185 8.987199 4.457670 6.311156 26 C 5.204325 2.363644 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602771 29 C 7.741323 3.611699 2.347519 4.931170 4.929022 30 C 6.834385 2.344108 3.602805 4.781377 4.367513 31 C 5.531727 1.355701 4.055130 3.669497 3.334040 32 H 8.284724 6.170088 6.161533 4.913805 3.115324 33 H 6.208094 2.657115 5.897509 4.684055 2.125844 34 H 4.137665 4.753114 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133301 10.547550 6.047203 6.851756 37 H 4.410328 8.650174 11.382832 6.624784 7.513594 38 H 6.752839 10.705406 12.721194 8.010953 9.060350 39 H 7.106809 9.641886 9.785804 5.757263 7.679428 40 H 4.915328 7.282701 7.965509 3.580334 5.776042 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498088 2.587781 5.970893 5.888818 43 H 7.270610 2.557633 4.499343 5.745425 5.019592 44 H 3.696767 2.323967 6.411786 3.345492 2.051405 45 H 3.625317 3.890269 6.706595 2.568936 2.057891 46 H 4.223604 4.805386 5.409381 2.567833 5.214090 47 H 3.538163 4.576884 6.401151 3.903553 5.931368 48 H 4.648457 3.724714 4.678645 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688506 0.000000 9 N 9.807963 12.012787 7.606753 0.000000 10 C 1.318946 1.355915 6.152880 10.864177 0.000000 11 C 2.201330 1.318749 5.760652 11.720399 2.083028 12 C 2.440485 3.587388 3.289164 9.909678 3.468228 13 C 3.197760 4.419906 2.953627 9.960090 4.223812 14 C 4.643355 5.818185 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133018 10.287476 6.726466 16 C 4.972336 6.463632 1.301575 8.865605 6.189592 17 C 6.464741 8.097765 2.300820 7.744352 7.717051 18 C 5.742083 7.617915 1.376355 6.843682 7.046262 19 C 8.883551 11.096295 6.464996 1.159436 9.994138 20 C 6.221878 8.289713 2.455755 5.377742 7.517193 21 C 7.231170 9.255830 3.729673 4.819526 8.484353 22 C 7.973865 10.081045 4.867853 3.501386 9.183065 23 C 7.832043 10.037425 5.070810 2.586412 9.013124 24 C 6.911490 9.155915 4.228662 3.501482 8.109300 25 C 6.047842 8.245576 2.849226 4.820530 7.316916 26 C 3.619705 4.165590 4.409662 11.309557 4.257377 27 C 3.999027 4.543960 5.166957 11.523272 4.468942 28 C 4.960916 4.962655 6.509670 12.847511 5.122900 29 C 5.548073 5.067732 7.178359 13.907608 5.570591 30 C 5.277837 4.721631 6.658254 13.739229 5.396368 31 C 4.364507 4.257585 5.336223 12.502402 4.760009 32 H 2.094568 2.144718 6.883992 10.893655 1.077452 33 H 3.224338 2.147066 6.088760 12.467154 3.140598 34 H 3.498949 5.419227 1.960036 8.142844 4.746547 35 H 5.062972 5.866216 3.314875 10.914292 6.005413 36 H 7.352428 8.954767 3.340584 7.705766 8.583117 37 H 7.627592 9.513574 4.076031 5.620160 8.860686 38 H 8.843848 10.901022 5.825756 3.483337 10.020911 39 H 7.088554 9.347204 4.861746 3.484027 8.221104 40 H 5.504724 7.690450 2.492036 5.631846 6.768223 41 H 3.953450 4.920329 4.918829 10.748136 4.542331 42 H 6.459371 5.753502 8.246826 14.915409 6.336241 43 H 6.033117 5.189921 7.413489 14.629172 6.054646 44 H 3.283957 3.899512 3.763491 10.633248 4.107162 45 H 2.619196 4.195461 2.695967 8.930509 3.815043 46 H 5.622611 7.075337 2.924507 9.531918 6.711380 47 H 6.651648 7.841266 3.442867 10.486685 7.717976 48 H 5.879066 6.795458 4.132722 11.228096 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054010 4.644585 4.772101 3.903873 4.682835 18 C 6.703061 4.263563 4.238173 3.656466 4.325929 19 C 10.730301 8.835622 8.880660 8.881281 9.192134 20 C 7.544530 5.242675 5.249535 4.912655 5.438139 21 C 8.531864 6.310371 6.508826 6.131030 6.724970 22 C 9.485897 7.381375 7.567708 7.321292 7.829320 23 C 9.564029 7.548419 7.584618 7.508224 7.869341 24 C 8.698068 6.686258 6.540796 6.558145 6.809229 25 C 7.652262 5.486110 5.286618 5.199987 5.509030 26 C 3.290238 2.527701 1.516850 2.516212 3.004204 27 C 4.024063 3.636015 2.525889 3.554996 3.567798 28 C 4.604458 4.771118 3.793533 4.696151 4.571907 29 C 4.615531 5.106205 4.334308 5.072640 5.081043 30 C 3.981934 4.383945 3.832051 4.406896 4.702363 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824274 3.703237 4.709223 5.898735 34 H 4.706205 2.637004 1.919493 2.478744 3.008490 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918488 5.584736 5.821830 4.936867 5.688521 37 H 8.708509 6.490318 6.815710 6.306895 7.008866 38 H 10.312417 8.254324 8.534761 8.253615 8.805090 39 H 9.001165 7.130190 6.869211 7.025204 7.145103 40 H 7.109457 4.979059 4.551616 4.566329 4.737957 41 H 4.533149 3.895093 2.722534 3.780232 3.653966 42 H 5.438916 6.153210 5.413662 6.115909 6.037268 43 H 4.436845 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827998 7.187680 6.529846 10.533353 7.362482 28 C 6.071488 8.466741 7.874491 11.876158 8.738691 29 C 6.522990 8.911741 8.507680 12.897967 9.517530 30 C 5.829317 8.135361 7.910535 12.681640 9.046931 31 C 4.500261 6.782294 6.560241 11.425887 7.714577 32 H 7.059801 8.502739 7.734131 10.106512 8.040423 33 H 5.473842 7.181843 7.017163 11.439828 8.010367 34 H 2.469335 4.213061 3.202406 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800313 6.919761 42 H 7.580172 9.971503 9.579681 13.920245 10.585972 43 H 6.474828 8.685095 8.601757 13.554551 9.808966 44 H 3.044472 4.662470 4.599491 9.534967 5.743865 45 H 2.632097 3.930168 3.455485 7.854045 4.314691 46 H 2.745149 4.782141 4.140269 8.473084 5.014242 47 H 2.699052 4.526401 4.395801 9.382516 5.560966 48 H 3.427902 5.713554 5.374891 10.150494 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053642 8.998999 7.884245 6.673714 27 C 8.706289 9.618486 9.368545 8.137974 7.045782 28 C 10.083285 10.999957 10.732048 9.483127 8.411859 29 C 10.820296 11.833707 11.693545 10.504165 9.355611 30 C 10.279741 11.387016 11.407195 10.315779 9.085064 31 C 8.923799 10.050478 10.126107 9.084347 7.825458 32 H 8.968640 9.532364 9.245843 8.346865 7.705902 33 H 8.978003 10.028287 10.214256 9.379806 8.252069 34 H 5.148627 6.027094 5.843527 4.702633 3.516900 35 H 6.802563 8.064265 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086439 8.704394 7.417405 6.422622 42 H 11.894842 12.899588 12.733651 11.524861 10.396036 43 H 10.990781 12.148262 12.253182 11.211712 9.951164 44 H 6.708169 7.877772 8.206319 7.444934 6.197124 45 H 5.311064 6.356369 6.567994 5.796207 4.630481 46 H 6.362427 7.338246 7.212586 6.061890 4.842173 47 H 6.749066 7.894656 8.045002 7.085677 5.785076 48 H 7.780552 8.868223 8.852716 7.736808 6.467266 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137101 5.136006 5.710431 6.256616 6.252301 33 H 3.395678 4.310126 4.740029 4.451057 3.559731 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234970 8.256368 9.528705 9.938642 9.113835 37 H 8.326472 9.154195 10.513582 11.136018 10.473283 38 H 10.034380 10.646054 12.028440 12.830142 12.335317 39 H 8.099973 8.171426 9.468231 10.583382 10.535049 40 H 5.844660 6.096436 7.444639 8.443666 8.269322 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038784 3.795159 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715389 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390223 5.247609 0.000000 35 H 2.804533 7.004057 4.398962 3.488095 0.000000 36 H 7.763946 9.350315 8.015650 5.249473 5.199871 37 H 9.099234 9.418090 9.050830 5.696316 6.829036 38 H 10.984220 10.354217 10.832749 7.057184 8.936681 39 H 9.376407 8.350416 9.752153 4.963167 8.037911 40 H 7.066479 7.169709 7.724055 2.689757 5.584948 41 H 3.358345 5.063914 5.009592 3.154517 4.414016 42 H 3.376744 6.939946 5.224852 6.904383 5.947381 43 H 2.129402 6.930839 3.786210 6.532395 4.530778 44 H 2.972312 5.153517 2.540636 3.533880 2.451021 45 H 4.130950 4.682952 3.704672 2.395964 3.255696 46 H 4.353309 7.438576 6.392980 2.552157 3.054041 47 H 4.500932 8.579358 6.691778 3.836277 2.508405 48 H 3.199534 7.594374 5.775820 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844535 10.137700 7.346902 5.421263 42 H 10.993851 12.214012 13.900798 11.565355 9.465176 43 H 9.610828 11.099786 13.062898 11.484718 9.181660 44 H 5.522421 6.720083 8.685357 7.982279 5.776380 45 H 4.826717 5.504187 7.207132 6.317679 4.271452 46 H 5.799766 6.801711 8.358192 6.287626 3.971277 47 H 5.429586 6.936211 8.818142 7.500482 5.133944 48 H 6.718151 8.072201 9.856833 7.990639 5.625345 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371167 6.436791 6.187902 4.651742 4.332316 47 H 4.719871 6.816330 6.074717 4.766471 4.906620 48 H 3.315580 5.103891 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841022257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442491447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2685 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2565 2436. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000106 0.000005920 0.000002304 2 9 0.000002982 0.000004400 0.000002052 3 9 -0.000002854 -0.000002589 -0.000001368 4 8 -0.000001140 -0.000001399 -0.000000651 5 7 0.000004848 -0.000001396 0.000000080 6 7 0.000004626 -0.000003802 -0.000000956 7 7 0.000007774 -0.000003184 -0.000000383 8 7 -0.000001575 0.000001336 0.000000357 9 7 -0.000003709 -0.000007618 -0.000003417 10 6 0.000006462 -0.000004800 -0.000001201 11 6 0.000006622 -0.000001096 0.000000432 12 6 0.000003294 0.000000625 0.000000593 13 6 0.000000247 0.000000880 0.000000298 14 6 -0.000001177 0.000003276 0.000001142 15 6 -0.000004206 0.000003469 0.000000873 16 6 -0.000000870 0.000003235 0.000001178 17 6 -0.000000196 0.000004185 0.000001638 18 6 -0.000001079 0.000001789 0.000000551 19 6 -0.000003179 -0.000006070 -0.000002656 20 6 -0.000001666 -0.000000193 -0.000000288 21 6 -0.000000817 0.000000022 -0.000000107 22 6 -0.000001417 -0.000001839 -0.000000867 23 6 -0.000002793 -0.000004016 -0.000001916 24 6 -0.000003518 -0.000004317 -0.000002164 25 6 -0.000003019 -0.000002394 -0.000001273 26 6 0.000000068 0.000000896 0.000000338 27 6 -0.000001395 -0.000000911 -0.000000461 28 6 -0.000001490 -0.000000792 -0.000000510 29 6 -0.000000131 0.000000997 0.000000372 30 6 0.000001361 0.000002749 0.000001297 31 6 0.000001560 0.000002581 0.000001197 32 1 0.000006799 -0.000006926 -0.000001920 33 1 0.000007059 0.000000911 0.000001151 34 1 -0.000001357 -0.000001228 -0.000000639 35 1 -0.000000131 0.000004889 0.000001910 36 1 0.000000156 0.000005069 0.000002011 37 1 0.000000211 0.000001705 0.000000695 38 1 -0.000000735 -0.000001668 -0.000000746 39 1 -0.000004547 -0.000006021 -0.000002866 40 1 -0.000003616 -0.000002604 -0.000001418 41 1 -0.000002393 -0.000002387 -0.000001207 42 1 -0.000000255 0.000001001 0.000000364 43 1 0.000002449 0.000004235 0.000001929 44 1 0.000004244 0.000002402 0.000001437 45 1 0.000003246 0.000000101 0.000000379 46 1 -0.000005250 0.000001809 0.000000101 47 1 -0.000005185 0.000005189 0.000001432 48 1 -0.000004414 0.000003578 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007774 RMS 0.000002882 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 0.000000031 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= -2.59D-11 DEPred=-3.18D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00213 0.00232 0.00289 0.00351 0.00697 Eigenvalues --- 0.00845 0.01138 0.01340 0.01685 0.01770 Eigenvalues --- 0.01829 0.01892 0.01951 0.02109 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02299 0.02314 0.02317 0.02327 0.02538 Eigenvalues --- 0.02601 0.02670 0.03385 0.03822 0.04721 Eigenvalues --- 0.04840 0.04981 0.05391 0.05452 0.05599 Eigenvalues --- 0.05697 0.05940 0.05977 0.06562 0.06927 Eigenvalues --- 0.07554 0.08292 0.08444 0.09611 0.12741 Eigenvalues --- 0.14947 0.15524 0.15812 0.15898 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16035 0.16075 0.16177 0.16455 0.17083 Eigenvalues --- 0.19213 0.19525 0.20964 0.22055 0.22265 Eigenvalues --- 0.22809 0.22895 0.23104 0.23628 0.24048 Eigenvalues --- 0.24249 0.24657 0.24969 0.25007 0.25063 Eigenvalues --- 0.25227 0.25709 0.25833 0.26424 0.26450 Eigenvalues --- 0.29486 0.30078 0.30516 0.31386 0.32624 Eigenvalues --- 0.33790 0.34169 0.34832 0.34946 0.34997 Eigenvalues --- 0.35068 0.35127 0.35389 0.35851 0.35950 Eigenvalues --- 0.35989 0.36010 0.36041 0.36071 0.36175 Eigenvalues --- 0.36413 0.36498 0.36636 0.37313 0.38532 Eigenvalues --- 0.39243 0.40219 0.41383 0.42460 0.42917 Eigenvalues --- 0.43255 0.43932 0.46121 0.46333 0.46949 Eigenvalues --- 0.47171 0.47354 0.47632 0.47971 0.48326 Eigenvalues --- 0.48846 0.49507 0.50698 0.52168 0.52882 Eigenvalues --- 0.53536 0.53951 0.54665 0.55847 0.60182 Eigenvalues --- 0.63703 0.67591 1.29140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.02462228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68037 0.31963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 -0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 -0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R37 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 0.00000 -0.00000 2.61219 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 -0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 -0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 0.00000 -0.00000 0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 -0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 0.00000 2.12126 A11 2.15045 0.00000 -0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 0.00000 2.21677 A15 1.97128 0.00000 -0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 0.00000 1.87789 A17 1.88572 -0.00000 -0.00000 0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 -0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 0.00000 1.89837 A21 1.91348 0.00000 -0.00000 0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 0.00000 1.92780 A23 1.86748 -0.00000 -0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 0.00000 1.93955 A26 1.91480 0.00000 -0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 -0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 -0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 -0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 0.00000 1.92879 A36 1.89855 -0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 -0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08567 0.00000 -0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 -0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A49 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.712552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902689 8.103416 6.707359 2 9 0 -1.697001 11.031341 3.033318 3 9 0 2.321681 9.168300 -0.073677 4 8 0 1.177105 8.315083 4.493232 5 7 0 1.079501 11.286950 4.980478 6 7 0 2.365775 11.070347 5.323362 7 7 0 2.157526 13.025851 4.211451 8 7 0 -0.480710 7.326355 6.511797 9 7 0 3.577542 4.015316 12.028163 10 6 0 2.968081 12.140449 4.841982 11 6 0 0.976245 12.449066 4.316289 12 6 0 0.046935 10.313919 5.241100 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263081 7.089967 3.487264 16 6 0 -1.428188 7.895642 5.824561 17 6 0 -2.170584 7.374873 8.072484 18 6 0 -0.877308 7.027776 7.795508 19 6 0 2.820984 4.525304 11.312746 20 6 0 0.069021 6.385150 8.712402 21 6 0 -0.209779 6.269742 10.078395 22 6 0 0.686052 5.658910 10.933820 23 6 0 1.889905 5.153180 10.432334 24 6 0 2.181786 5.265542 9.070263 25 6 0 1.276010 5.876119 8.223183 26 6 0 0.193142 9.629453 2.812231 27 6 0 1.221572 9.170871 1.995445 28 6 0 1.318251 9.627102 0.694056 29 6 0 0.425106 10.532917 0.153629 30 6 0 -0.603145 11.000365 0.960310 31 6 0 -0.697121 10.542552 2.259206 32 1 0 4.028940 12.289693 4.956903 33 1 0 0.036010 12.825309 3.949077 34 1 0 0.990443 7.853037 5.328557 35 1 0 -2.085186 8.975602 4.125579 36 1 0 -2.727379 7.232333 8.982251 37 1 0 -1.128327 6.670736 10.482285 38 1 0 0.463861 5.576400 11.987641 39 1 0 3.111359 4.873646 8.683856 40 1 0 1.495457 5.957857 7.169239 41 1 0 1.937464 8.463529 2.382131 42 1 0 0.535747 10.864241 -0.867926 43 1 0 -1.327371 11.713816 0.596294 44 1 0 -0.907529 10.831618 5.209936 45 1 0 0.199414 9.921298 6.243553 46 1 0 -0.412939 6.452163 3.721830 47 1 0 -2.178836 6.518876 3.627761 48 1 0 -1.198181 7.387803 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646706 4.215435 4.784839 0.000000 5 N 5.382828 3.400843 5.619268 3.013127 0.000000 6 N 6.202809 4.663901 5.722565 3.113444 1.348698 7 N 7.487704 4.497049 5.768013 4.819955 2.185708 8 N 2.551088 5.225525 7.390171 2.792945 4.523882 9 N 9.328286 12.567922 13.213060 9.001405 10.430088 10 C 7.364999 5.124878 5.780589 4.238237 2.077108 11 C 6.296667 3.286671 5.643175 4.142641 1.342506 12 C 3.966928 2.903500 5.893536 2.414940 1.442534 13 C 3.993456 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437397 3.822601 15 C 3.752919 3.991089 5.463542 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301389 17 C 1.711817 6.243976 9.474004 4.990196 5.952133 18 C 2.538353 6.275260 8.760105 4.096682 5.467545 19 C 8.171469 11.458169 12.306800 7.973113 9.426040 20 C 3.975386 7.547048 9.487655 4.770104 6.243073 21 C 4.688071 8.632368 10.857002 6.107447 7.267969 22 C 6.059508 9.846821 11.668594 6.984093 8.201945 23 C 6.748947 10.107627 11.255394 6.765992 8.246370 24 C 6.284005 9.205115 9.942974 5.590912 7.361978 25 C 4.971931 7.896190 8.987201 4.457675 6.311168 26 C 5.204323 2.363644 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640699 3.661748 28 C 7.503183 4.066421 1.344167 4.021822 4.602772 29 C 7.741322 3.611699 2.347519 4.931170 4.929023 30 C 6.834383 2.344107 3.602805 4.781377 4.367514 31 C 5.531725 1.355701 4.055130 3.669497 3.334042 32 H 8.284714 6.170091 6.161538 4.913805 3.115324 33 H 6.208087 2.657115 5.897504 4.684052 2.125844 34 H 4.137663 4.753114 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133298 10.547549 6.047200 6.851746 37 H 4.410329 8.650167 11.382826 6.624776 7.513575 38 H 6.752840 10.705401 12.721188 8.010947 9.060338 39 H 7.106808 9.641894 9.785808 5.757270 7.679449 40 H 4.915327 7.282710 7.965514 3.580346 5.776064 41 H 6.501104 4.497448 2.583663 2.248762 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888819 43 H 7.270607 2.557632 4.499343 5.745425 5.019593 44 H 3.696759 2.323967 6.411785 3.345492 2.051405 45 H 3.625307 3.890269 6.706595 2.568936 2.057891 46 H 4.223608 4.805386 5.409383 2.567833 5.214090 47 H 3.538170 4.576884 6.401152 3.903554 5.931368 48 H 4.648462 3.724714 4.678646 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688508 0.000000 9 N 9.807967 12.012793 7.606753 0.000000 10 C 1.318946 1.355915 6.152881 10.864181 0.000000 11 C 2.201330 1.318749 5.760654 11.720405 2.083028 12 C 2.440485 3.587388 3.289166 9.909683 3.468228 13 C 3.197761 4.419906 2.953628 9.960091 4.223812 14 C 4.643356 5.818185 2.463186 10.008025 5.714940 15 C 5.690631 6.889102 3.133016 10.287471 6.726468 16 C 4.972335 6.463631 1.301575 8.865605 6.189591 17 C 6.464731 8.097757 2.300820 7.744352 7.717042 18 C 5.742079 7.617912 1.376355 6.843681 7.046258 19 C 8.883554 11.096300 6.464996 1.159436 9.994141 20 C 6.221876 8.289712 2.455755 5.377742 7.517191 21 C 7.231157 9.255819 3.729672 4.819526 8.484340 22 C 7.973854 10.081036 4.867852 3.501387 9.183054 23 C 7.832044 10.037428 5.070810 2.586412 9.013125 24 C 6.911503 9.155929 4.228662 3.501482 8.109314 25 C 6.047855 8.245589 2.849227 4.820530 7.316929 26 C 3.619708 4.165591 4.409662 11.309558 4.257379 27 C 3.999030 4.543959 5.166957 11.523271 4.468944 28 C 4.960920 4.962655 6.509670 12.847510 5.122903 29 C 5.548077 5.067733 7.178360 13.907607 5.570595 30 C 5.277841 4.721633 6.658254 13.739230 5.396372 31 C 4.364510 4.257587 5.336224 12.502403 4.760012 32 H 2.094568 2.144718 6.883993 10.893659 1.077452 33 H 3.224338 2.147066 6.088763 12.467160 3.140598 34 H 3.498950 5.419227 1.960036 8.142844 4.746547 35 H 5.062973 5.866217 3.314876 10.914293 6.005414 36 H 7.352417 8.954757 3.340584 7.705765 8.583105 37 H 7.627570 9.513553 4.076030 5.620161 8.860663 38 H 8.843831 10.901007 5.825755 3.483337 10.020893 39 H 7.088577 9.347228 4.861747 3.484027 8.221129 40 H 5.504749 7.690474 2.492037 5.631846 6.768249 41 H 3.953453 4.920328 4.918828 10.748135 4.542332 42 H 6.459375 5.753503 8.246826 14.915409 6.336246 43 H 6.033121 5.189924 7.413489 14.629173 6.054650 44 H 3.283957 3.899512 3.763494 10.633253 4.107162 45 H 2.619196 4.195461 2.695970 8.930515 3.815043 46 H 5.622613 7.075337 2.924504 9.531911 6.711381 47 H 6.651649 7.841266 3.442865 10.486680 7.717977 48 H 5.879068 6.795459 4.132719 11.228091 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503748 1.499663 2.477767 17 C 7.054003 4.644579 4.772099 3.903873 4.682838 18 C 6.703059 4.263562 4.238172 3.656466 4.325928 19 C 10.730306 8.835626 8.880661 8.881280 9.192129 20 C 7.544530 5.242676 5.249535 4.912655 5.438137 21 C 8.531855 6.310364 6.508822 6.131028 6.724970 22 C 9.485891 7.381371 7.567705 7.321291 7.829319 23 C 9.564033 7.548422 7.584619 7.508224 7.869337 24 C 8.698081 6.686268 6.540800 6.558145 6.809223 25 C 7.652275 5.486120 5.286623 5.199987 5.509024 26 C 3.290237 2.527701 1.516850 2.516212 3.004204 27 C 4.024061 3.636015 2.525889 3.554997 3.567799 28 C 4.604456 4.771118 3.793533 4.696151 4.571908 29 C 4.615530 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118616 6.635638 7.563232 33 H 1.077240 2.824274 3.703235 4.709223 5.898734 34 H 4.706205 2.637005 1.919493 2.478744 3.008489 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918480 5.584729 5.821827 4.936867 5.688525 37 H 8.708491 6.490304 6.815702 6.306893 7.008868 38 H 10.312406 8.254316 8.534755 8.253614 8.805091 39 H 9.001186 7.130206 6.869218 7.025204 7.145094 40 H 7.109479 4.979077 4.551626 4.566329 4.737947 41 H 4.533146 3.895093 2.722534 3.780232 3.653967 42 H 5.438915 6.153210 5.413662 6.115910 6.037269 43 H 4.436846 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257516 6.734458 27 C 4.827999 7.187679 6.529846 10.533352 7.362481 28 C 6.071488 8.466741 7.874490 11.876157 8.738690 29 C 6.522990 8.911740 8.507680 12.897966 9.517529 30 C 5.829317 8.135359 7.910535 12.681640 9.046930 31 C 4.500261 6.782291 6.560240 11.425888 7.714577 32 H 7.059799 8.502729 7.734127 10.106514 8.040420 33 H 5.473841 7.181838 7.017163 11.439833 8.010369 34 H 2.469334 4.213059 3.202404 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721995 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756444 4.032820 2.677116 4.580161 2.144446 41 H 4.847725 7.102207 6.268092 9.800311 6.919760 42 H 7.580172 9.971502 9.579681 13.920244 10.585971 43 H 6.474828 8.685093 8.601756 13.554552 9.808965 44 H 3.044472 4.662465 4.599491 9.534972 5.743866 45 H 2.632095 3.930160 3.455483 7.854050 4.314691 46 H 2.745148 4.782143 4.140268 8.473077 5.014238 47 H 2.699052 4.526406 4.395801 9.382511 5.560964 48 H 3.427902 5.713557 5.374890 10.150489 6.474977 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998999 7.884249 6.673718 27 C 8.706285 9.618482 9.368544 8.137976 7.045785 28 C 10.083281 10.999953 10.732046 9.483129 8.411861 29 C 10.820292 11.833704 11.693545 10.504167 9.355614 30 C 10.279737 11.387013 11.407196 10.315783 9.085067 31 C 8.923795 10.050475 10.126107 9.084351 7.825462 32 H 8.968625 9.532351 9.245844 8.346880 7.705916 33 H 8.977996 10.028283 10.214261 9.379818 8.252080 34 H 5.148622 6.027090 5.843526 4.702637 3.516904 35 H 6.802562 8.064264 8.377794 7.511425 6.139609 36 H 2.909712 4.235067 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285881 9.086435 8.704392 7.417407 6.422624 42 H 11.894838 12.899584 12.733650 11.524864 10.396039 43 H 10.990778 12.148259 12.253183 11.211716 9.951168 44 H 6.708164 7.877770 8.206323 7.444944 6.197135 45 H 5.311056 6.356364 6.567998 5.796219 4.630493 46 H 6.362426 7.338244 7.212580 6.061881 4.842164 47 H 6.749068 7.894657 8.044998 7.085668 5.785067 48 H 7.780551 8.868221 8.852711 7.736801 6.467260 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136010 5.710436 6.256622 6.252306 33 H 3.395675 4.310122 4.740024 4.451053 3.559728 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234968 8.256367 9.528704 9.938640 9.113833 37 H 8.326464 9.154188 10.513575 11.136011 10.473276 38 H 10.034374 10.646048 12.028434 12.830137 12.335312 39 H 8.099980 8.171431 9.468235 10.583387 10.535056 40 H 5.844669 6.096443 7.444646 8.443672 8.269330 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360040 3.611565 4.716426 5.485156 5.324313 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715393 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390223 5.247609 0.000000 35 H 2.804533 7.004058 4.398962 3.488095 0.000000 36 H 7.763944 9.350302 8.015643 5.249471 5.199871 37 H 9.099227 9.418064 9.050816 5.696309 6.829034 38 H 10.984215 10.354196 10.832740 7.057178 8.936680 39 H 9.376414 8.350443 9.752172 4.963173 8.037912 40 H 7.066487 7.169736 7.724074 2.689768 5.584949 41 H 3.358345 5.063917 5.009588 3.154517 4.414017 42 H 3.376744 6.939952 5.224848 6.904383 5.947381 43 H 2.129402 6.930844 3.786209 6.532395 4.530778 44 H 2.972312 5.153516 2.540636 3.533881 2.451021 45 H 4.130950 4.682951 3.704673 2.395965 3.255696 46 H 4.353310 7.438578 6.392979 2.552156 3.054041 47 H 4.500932 8.579360 6.691777 3.836276 2.508405 48 H 3.199534 7.594376 5.775818 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175462 8.844528 10.137694 7.346906 5.421270 42 H 10.993850 12.214005 13.900793 11.565360 9.465182 43 H 9.610826 11.099779 13.062893 11.484725 9.181667 44 H 5.522415 6.720071 8.685351 7.982294 5.776396 45 H 4.826708 5.504171 7.207123 6.317697 4.271473 46 H 5.799769 6.801713 8.358192 6.287614 3.971264 47 H 5.429593 6.936218 8.818146 7.500469 5.133929 48 H 6.718155 8.072203 9.856832 7.990631 5.625336 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371169 6.436793 6.187903 4.651742 4.332316 47 H 4.719872 6.816330 6.074717 4.766471 4.906619 48 H 3.315581 5.103892 4.705189 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841448186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442917375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2727 373. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000113 0.000005899 0.000002317 2 9 0.000002992 0.000004393 0.000002051 3 9 -0.000002889 -0.000002577 -0.000001346 4 8 -0.000001106 -0.000001393 -0.000000687 5 7 0.000004980 -0.000001251 0.000000033 6 7 0.000004689 -0.000003831 -0.000000982 7 7 0.000007626 -0.000003128 -0.000000428 8 7 -0.000001509 0.000001334 0.000000323 9 7 -0.000003681 -0.000007631 -0.000003391 10 6 0.000006468 -0.000004965 -0.000001099 11 6 0.000006546 -0.000001077 0.000000412 12 6 0.000003271 0.000000636 0.000000612 13 6 0.000000215 0.000000773 0.000000325 14 6 -0.000001180 0.000003274 0.000001138 15 6 -0.000004202 0.000003479 0.000000870 16 6 -0.000000888 0.000003278 0.000001207 17 6 -0.000000262 0.000004207 0.000001617 18 6 -0.000001081 0.000001802 0.000000555 19 6 -0.000003337 -0.000005965 -0.000002800 20 6 -0.000001644 -0.000000217 -0.000000272 21 6 -0.000000858 0.000000030 -0.000000084 22 6 -0.000001344 -0.000001894 -0.000000893 23 6 -0.000002681 -0.000004074 -0.000001892 24 6 -0.000003516 -0.000004315 -0.000002036 25 6 -0.000002985 -0.000002402 -0.000001277 26 6 0.000000165 0.000000831 0.000000333 27 6 -0.000001373 -0.000000921 -0.000000492 28 6 -0.000001427 -0.000000856 -0.000000468 29 6 -0.000000122 0.000000994 0.000000351 30 6 0.000001338 0.000002791 0.000001256 31 6 0.000001442 0.000002665 0.000001251 32 1 0.000006827 -0.000006921 -0.000001930 33 1 0.000007094 0.000000913 0.000001170 34 1 -0.000001381 -0.000001224 -0.000000633 35 1 -0.000000129 0.000004897 0.000001902 36 1 0.000000152 0.000005062 0.000002010 37 1 0.000000207 0.000001681 0.000000685 38 1 -0.000000757 -0.000001677 -0.000000746 39 1 -0.000004564 -0.000005991 -0.000002869 40 1 -0.000003614 -0.000002584 -0.000001429 41 1 -0.000002414 -0.000002375 -0.000001215 42 1 -0.000000254 0.000001008 0.000000350 43 1 0.000002456 0.000004234 0.000001934 44 1 0.000004215 0.000002422 0.000001435 45 1 0.000003242 0.000000086 0.000000399 46 1 -0.000005241 0.000001806 0.000000103 47 1 -0.000005184 0.000005193 0.000001434 48 1 -0.000004415 0.000003581 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007631 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000015 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= 1.50D-11 DEPred=-5.71D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00190 0.00237 0.00306 0.00349 0.00699 Eigenvalues --- 0.00844 0.01138 0.01343 0.01686 0.01775 Eigenvalues --- 0.01830 0.01892 0.01951 0.02110 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02299 0.02314 0.02316 0.02326 0.02549 Eigenvalues --- 0.02600 0.02667 0.03387 0.03846 0.04721 Eigenvalues --- 0.04847 0.04980 0.05393 0.05453 0.05598 Eigenvalues --- 0.05697 0.05944 0.05968 0.06562 0.06963 Eigenvalues --- 0.07567 0.08352 0.08464 0.09606 0.12748 Eigenvalues --- 0.14964 0.15580 0.15839 0.15895 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16035 0.16078 0.16177 0.16472 0.17091 Eigenvalues --- 0.19223 0.19521 0.20888 0.22055 0.22257 Eigenvalues --- 0.22847 0.22904 0.23115 0.23633 0.24040 Eigenvalues --- 0.24220 0.24656 0.24965 0.25007 0.25057 Eigenvalues --- 0.25222 0.25694 0.25855 0.26420 0.26516 Eigenvalues --- 0.29557 0.30074 0.30526 0.31369 0.32648 Eigenvalues --- 0.33813 0.34139 0.34842 0.34955 0.34998 Eigenvalues --- 0.35077 0.35136 0.35390 0.35853 0.35950 Eigenvalues --- 0.35989 0.36009 0.36039 0.36077 0.36176 Eigenvalues --- 0.36414 0.36499 0.36642 0.37319 0.38520 Eigenvalues --- 0.39210 0.40242 0.41401 0.42446 0.42918 Eigenvalues --- 0.43269 0.43938 0.46129 0.46326 0.46997 Eigenvalues --- 0.47140 0.47345 0.47635 0.47977 0.48344 Eigenvalues --- 0.48844 0.49512 0.50708 0.52181 0.52832 Eigenvalues --- 0.53542 0.53954 0.54667 0.55818 0.60202 Eigenvalues --- 0.63690 0.67454 1.29181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.09897810D-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= 1.89840905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.771450D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103411 6.707358 2 9 0 -1.697000 11.031344 3.033319 3 9 0 2.321677 9.168297 -0.073679 4 8 0 1.177104 8.315081 4.493231 5 7 0 1.079504 11.286949 4.980478 6 7 0 2.365778 11.070344 5.323360 7 7 0 2.157532 13.025848 4.211449 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577544 4.015321 12.028165 10 6 0 2.968086 12.140445 4.841980 11 6 0 0.976250 12.449065 4.316289 12 6 0 0.046937 10.313919 5.241100 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258354 8.319587 4.396130 15 6 0 -1.263084 7.089969 3.487264 16 6 0 -1.428189 7.895643 5.824562 17 6 0 -2.170586 7.374868 8.072482 18 6 0 -0.877308 7.027775 7.795508 19 6 0 2.820985 4.525308 11.312747 20 6 0 0.069021 6.385150 8.712403 21 6 0 -0.209784 6.269732 10.078393 22 6 0 0.686047 5.658902 10.933819 23 6 0 1.889906 5.153183 10.432335 24 6 0 2.181792 5.265555 9.070267 25 6 0 1.276015 5.876130 8.223186 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221570 9.170870 1.995444 28 6 0 1.318249 9.627100 0.694055 29 6 0 0.425104 10.532917 0.153629 30 6 0 -0.603146 11.000366 0.960311 31 6 0 -0.697121 10.542553 2.259207 32 1 0 4.028945 12.289687 4.956899 33 1 0 0.036015 12.825310 3.949077 34 1 0 0.990442 7.853037 5.328557 35 1 0 -2.085187 8.975605 4.125581 36 1 0 -2.727382 7.232326 8.982248 37 1 0 -1.128338 6.670717 10.482282 38 1 0 0.463852 5.576383 11.987638 39 1 0 3.111369 4.873667 8.683861 40 1 0 1.495466 5.957876 7.169243 41 1 0 1.937461 8.463526 2.382129 42 1 0 0.535745 10.864240 -0.867927 43 1 0 -1.327371 11.713818 0.596295 44 1 0 -0.907526 10.831620 5.209937 45 1 0 0.199416 9.921298 6.243553 46 1 0 -0.412942 6.452165 3.721829 47 1 0 -2.178839 6.518879 3.627763 48 1 0 -1.198186 7.387806 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382834 3.400843 5.619268 3.013126 0.000000 6 N 6.202814 4.663901 5.722565 3.113443 1.348698 7 N 7.487710 4.497049 5.768012 4.819955 2.185708 8 N 2.551088 5.225524 7.390171 2.792944 4.523880 9 N 9.328286 12.567921 13.213061 9.001405 10.430085 10 C 7.365005 5.124879 5.780588 4.238236 2.077108 11 C 6.296674 3.286671 5.643175 4.142640 1.342506 12 C 3.966934 2.903499 5.893536 2.414940 1.442534 13 C 3.993458 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752916 3.991088 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104251 2.955660 4.301390 17 C 1.711817 6.243978 9.474005 4.990198 5.952139 18 C 2.538353 6.275261 8.760105 4.096682 5.467547 19 C 8.171469 11.458168 12.306801 7.973113 9.426037 20 C 3.975386 7.547048 9.487655 4.770105 6.243074 21 C 4.688071 8.632371 10.857004 6.107451 7.267976 22 C 6.059508 9.846824 11.668596 6.984096 8.201951 23 C 6.748947 10.107626 11.255394 6.765993 8.246368 24 C 6.284006 9.205111 9.942972 5.590910 7.361970 25 C 4.971931 7.896187 8.987199 4.457672 6.311159 26 C 5.204324 2.363644 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640698 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741323 3.611699 2.347519 4.931170 4.929023 30 C 6.834384 2.344107 3.602805 4.781377 4.367514 31 C 5.531727 1.355701 4.055130 3.669497 3.334042 32 H 8.284720 6.170092 6.161538 4.913804 3.115324 33 H 6.208094 2.657116 5.897504 4.684052 2.125844 34 H 4.137664 4.753114 5.717188 0.972676 3.452657 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133301 10.547550 6.047202 6.851753 37 H 4.410328 8.650173 11.382830 6.624782 7.513589 38 H 6.752839 10.705405 12.721192 8.010952 9.060347 39 H 7.106809 9.641889 9.785804 5.757265 7.679434 40 H 4.915328 7.282704 7.965510 3.580338 5.776049 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498088 2.587781 5.970893 5.888819 43 H 7.270609 2.557632 4.499343 5.745425 5.019593 44 H 3.696766 2.323967 6.411785 3.345492 2.051405 45 H 3.625313 3.890269 6.706595 2.568937 2.057891 46 H 4.223606 4.805385 5.409380 2.567833 5.214089 47 H 3.538165 4.576884 6.401151 3.903554 5.931368 48 H 4.648458 3.724713 4.678645 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688506 0.000000 9 N 9.807963 12.012788 7.606753 0.000000 10 C 1.318946 1.355915 6.152879 10.864177 0.000000 11 C 2.201330 1.318749 5.760653 11.720401 2.083028 12 C 2.440485 3.587388 3.289165 9.909681 3.468228 13 C 3.197761 4.419906 2.953628 9.960091 4.223812 14 C 4.643356 5.818185 2.463186 10.008025 5.714939 15 C 5.690630 6.889102 3.133017 10.287474 6.726467 16 C 4.972335 6.463632 1.301575 8.865605 6.189591 17 C 6.464736 8.097763 2.300820 7.744352 7.717047 18 C 5.742081 7.617914 1.376355 6.843681 7.046260 19 C 8.883550 11.096296 6.464996 1.159436 9.994137 20 C 6.221876 8.289712 2.455755 5.377742 7.517191 21 C 7.231165 9.255827 3.729673 4.819526 8.484348 22 C 7.973860 10.081043 4.867853 3.501386 9.183061 23 C 7.832042 10.037425 5.070810 2.586412 9.013123 24 C 6.911493 9.155919 4.228662 3.501482 8.109302 25 C 6.047845 8.245579 2.849226 4.820530 7.316919 26 C 3.619708 4.165591 4.409662 11.309558 4.257379 27 C 3.999030 4.543959 5.166956 11.523272 4.468944 28 C 4.960920 4.962655 6.509670 12.847511 5.122903 29 C 5.548077 5.067733 7.178359 13.907607 5.570596 30 C 5.277841 4.721633 6.658254 13.739229 5.396372 31 C 4.364510 4.257587 5.336223 12.502402 4.760012 32 H 2.094568 2.144718 6.883991 10.893654 1.077452 33 H 3.224338 2.147066 6.088762 12.467157 3.140598 34 H 3.498948 5.419226 1.960036 8.142844 4.746546 35 H 5.062973 5.866217 3.314875 10.914292 6.005414 36 H 7.352423 8.954765 3.340584 7.705766 8.583112 37 H 7.627584 9.513568 4.076031 5.620160 8.860678 38 H 8.843842 10.901018 5.825756 3.483337 10.020905 39 H 7.088559 9.347210 4.861746 3.484027 8.221110 40 H 5.504730 7.690456 2.492037 5.631846 6.768229 41 H 3.953453 4.920328 4.918828 10.748135 4.542332 42 H 6.459375 5.753503 8.246826 14.915409 6.336246 43 H 6.033121 5.189924 7.413489 14.629173 6.054651 44 H 3.283957 3.899512 3.763493 10.633251 4.107162 45 H 2.619196 4.195461 2.695968 8.930513 3.815043 46 H 5.622612 7.075336 2.924506 9.531915 6.711380 47 H 6.651648 7.841266 3.442866 10.486682 7.717976 48 H 5.879068 6.795458 4.132721 11.228094 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054009 4.644584 4.772100 3.903873 4.682836 18 C 6.703061 4.263563 4.238172 3.656466 4.325929 19 C 10.730303 8.835624 8.880661 8.881281 9.192132 20 C 7.544530 5.242676 5.249535 4.912655 5.438138 21 C 8.531863 6.310370 6.508826 6.131029 6.724969 22 C 9.485897 7.381375 7.567708 7.321292 7.829319 23 C 9.564031 7.548421 7.584618 7.508224 7.869339 24 C 8.698072 6.686262 6.540797 6.558145 6.809227 25 C 7.652266 5.486113 5.286619 5.199987 5.509028 26 C 3.290237 2.527701 1.516850 2.516212 3.004204 27 C 4.024060 3.636015 2.525889 3.554996 3.567798 28 C 4.604456 4.771118 3.793533 4.696151 4.571907 29 C 4.615530 5.106205 4.334308 5.072640 5.081043 30 C 3.981935 4.383945 3.832050 4.406896 4.702363 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118615 6.635638 7.563231 33 H 1.077240 2.824274 3.703235 4.709223 5.898734 34 H 4.706204 2.637004 1.919493 2.478744 3.008490 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918487 5.584734 5.821829 4.936867 5.688522 37 H 8.708506 6.490315 6.815708 6.306895 7.008866 38 H 10.312415 8.254323 8.534760 8.253615 8.805090 39 H 9.001171 7.130196 6.869213 7.025203 7.145100 40 H 7.109463 4.979065 4.551619 4.566329 4.737953 41 H 4.533146 3.895093 2.722534 3.780232 3.653967 42 H 5.438915 6.153210 5.413662 6.115909 6.037267 43 H 4.436847 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257516 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071488 8.466741 7.874490 11.876158 8.738690 29 C 6.522989 8.911741 8.507680 12.897966 9.517530 30 C 5.829317 8.135360 7.910535 12.681640 9.046931 31 C 4.500261 6.782293 6.560241 11.425887 7.714578 32 H 7.059800 8.502734 7.734128 10.106510 8.040420 33 H 5.473842 7.181843 7.017165 11.439831 8.010369 34 H 2.469334 4.213060 3.202405 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102207 6.268092 9.800312 6.919760 42 H 7.580172 9.971502 9.579681 13.920244 10.585971 43 H 6.474828 8.685095 8.601757 13.554552 9.808966 44 H 3.044473 4.662470 4.599493 9.534971 5.743867 45 H 2.632096 3.930166 3.455485 7.854048 4.314692 46 H 2.745149 4.782142 4.140269 8.473081 5.014241 47 H 2.699052 4.526402 4.395800 9.382513 5.560964 48 H 3.427902 5.713555 5.374890 10.150493 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053641 8.998999 7.884246 6.673715 27 C 8.706288 9.618485 9.368544 8.137974 7.045782 28 C 10.083284 10.999956 10.732047 9.483127 8.411859 29 C 10.820295 11.833706 11.693545 10.504165 9.355612 30 C 10.279740 11.387015 11.407196 10.315780 9.085065 31 C 8.923798 10.050477 10.126107 9.084348 7.825459 32 H 8.968634 9.532358 9.245841 8.346867 7.705904 33 H 8.978003 10.028288 10.214259 9.379810 8.252073 34 H 5.148626 6.027093 5.843527 4.702634 3.516901 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285884 9.086438 8.704393 7.417405 6.422622 42 H 11.894841 12.899587 12.733650 11.524862 10.396037 43 H 10.990781 12.148261 12.253183 11.211713 9.951165 44 H 6.708170 7.877774 8.206322 7.444939 6.197129 45 H 5.311062 6.356369 6.567997 5.796212 4.630486 46 H 6.362426 7.338245 7.212584 6.061887 4.842170 47 H 6.749066 7.894655 8.045000 7.085674 5.785072 48 H 7.780551 8.868222 8.852714 7.736806 6.467264 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710436 6.256622 6.252306 33 H 3.395675 4.310122 4.740024 4.451054 3.559728 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234969 8.256368 9.528705 9.938641 9.113835 37 H 8.326470 9.154193 10.513580 11.136016 10.473282 38 H 10.034378 10.646052 12.028438 12.830141 12.335316 39 H 8.099975 8.171427 9.468232 10.583383 10.535051 40 H 5.844662 6.096437 7.444641 8.443667 8.269324 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611563 4.716423 5.485154 5.324312 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038784 3.795159 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715393 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390222 5.247608 0.000000 35 H 2.804533 7.004058 4.398963 3.488095 0.000000 36 H 7.763946 9.350310 8.015650 5.249473 5.199871 37 H 9.099232 9.418081 9.050829 5.696314 6.829035 38 H 10.984219 10.354208 10.832749 7.057182 8.936680 39 H 9.376409 8.350421 9.752159 4.963169 8.037911 40 H 7.066481 7.169715 7.724061 2.689760 5.584948 41 H 3.358345 5.063916 5.009588 3.154517 4.414017 42 H 3.376745 6.939952 5.224849 6.904383 5.947381 43 H 2.129402 6.930845 3.786209 6.532395 4.530778 44 H 2.972312 5.153516 2.540636 3.533881 2.451021 45 H 4.130950 4.682951 3.704673 2.395965 3.255695 46 H 4.353308 7.438576 6.392979 2.552157 3.054041 47 H 4.500931 8.579359 6.691777 3.836277 2.508405 48 H 3.199534 7.594376 5.775818 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844533 10.137698 7.346903 5.421264 42 H 10.993850 12.214010 13.900797 11.565356 9.465177 43 H 9.610828 11.099785 13.062897 11.484720 9.181662 44 H 5.522421 6.720082 8.685357 7.982285 5.776386 45 H 4.826715 5.504183 7.207131 6.317686 4.271459 46 H 5.799767 6.801712 8.358192 6.287622 3.971273 47 H 5.429588 6.936213 8.818142 7.500477 5.133939 48 H 6.718152 8.072202 9.856832 7.990636 5.625342 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371167 6.436791 6.187902 4.651742 4.332316 47 H 4.719871 6.816330 6.074716 4.766471 4.906619 48 H 3.315581 5.103890 4.705188 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841009898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442479092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2607 5. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2547 485. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 2 cycles NFock= 2 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 0.000000109 0.000005917 0.000002334 2 9 0.000002971 0.000004406 0.000002055 3 9 -0.000002928 -0.000002553 -0.000001319 4 8 -0.000001131 -0.000001390 -0.000000635 5 7 0.000005029 -0.000001326 0.000000071 6 7 0.000004687 -0.000003783 -0.000000983 7 7 0.000007645 -0.000003093 -0.000000407 8 7 -0.000001519 0.000001317 0.000000349 9 7 -0.000003733 -0.000007597 -0.000003441 10 6 0.000006449 -0.000005030 -0.000001107 11 6 0.000006564 -0.000001029 0.000000382 12 6 0.000003268 0.000000627 0.000000611 13 6 0.000000266 0.000000751 0.000000343 14 6 -0.000001194 0.000003270 0.000001137 15 6 -0.000004206 0.000003483 0.000000888 16 6 -0.000000885 0.000003227 0.000001201 17 6 -0.000000278 0.000004218 0.000001633 18 6 -0.000001083 0.000001806 0.000000495 19 6 -0.000003176 -0.000006081 -0.000002639 20 6 -0.000001630 -0.000000219 -0.000000244 21 6 -0.000000881 0.000000051 -0.000000102 22 6 -0.000001402 -0.000001839 -0.000000881 23 6 -0.000002714 -0.000004050 -0.000001932 24 6 -0.000003543 -0.000004316 -0.000002127 25 6 -0.000002986 -0.000002405 -0.000001298 26 6 0.000000188 0.000000819 0.000000328 27 6 -0.000001328 -0.000000932 -0.000000549 28 6 -0.000001409 -0.000000868 -0.000000475 29 6 -0.000000111 0.000000990 0.000000357 30 6 0.000001363 0.000002787 0.000001204 31 6 0.000001392 0.000002704 0.000001251 32 1 0.000006806 -0.000006907 -0.000001933 33 1 0.000007071 0.000000907 0.000001152 34 1 -0.000001373 -0.000001208 -0.000000656 35 1 -0.000000139 0.000004913 0.000001899 36 1 0.000000170 0.000005068 0.000002004 37 1 0.000000226 0.000001707 0.000000689 38 1 -0.000000745 -0.000001664 -0.000000715 39 1 -0.000004554 -0.000006020 -0.000002872 40 1 -0.000003629 -0.000002603 -0.000001416 41 1 -0.000002419 -0.000002364 -0.000001209 42 1 -0.000000256 0.000001006 0.000000361 43 1 0.000002449 0.000004234 0.000001939 44 1 0.000004189 0.000002416 0.000001427 45 1 0.000003247 0.000000075 0.000000407 46 1 -0.000005242 0.000001805 0.000000104 47 1 -0.000005185 0.000005191 0.000001432 48 1 -0.000004411 0.000003581 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007645 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000032 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 Trust test= 0.00D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00213 0.00238 0.00286 0.00345 0.00698 Eigenvalues --- 0.00843 0.01137 0.01341 0.01686 0.01774 Eigenvalues --- 0.01829 0.01892 0.01952 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02299 0.02314 0.02316 0.02327 0.02544 Eigenvalues --- 0.02601 0.02673 0.03386 0.03837 0.04725 Eigenvalues --- 0.04846 0.04980 0.05395 0.05454 0.05598 Eigenvalues --- 0.05696 0.05943 0.05981 0.06568 0.06973 Eigenvalues --- 0.07562 0.08329 0.08451 0.09610 0.12745 Eigenvalues --- 0.14946 0.15568 0.15813 0.15897 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16033 0.16077 0.16177 0.16465 0.17087 Eigenvalues --- 0.19225 0.19520 0.20906 0.22055 0.22264 Eigenvalues --- 0.22838 0.22903 0.23115 0.23630 0.24049 Eigenvalues --- 0.24248 0.24656 0.24966 0.25006 0.25057 Eigenvalues --- 0.25226 0.25694 0.25848 0.26416 0.26498 Eigenvalues --- 0.29531 0.30068 0.30525 0.31370 0.32645 Eigenvalues --- 0.33803 0.34166 0.34840 0.34952 0.34999 Eigenvalues --- 0.35072 0.35133 0.35389 0.35852 0.35950 Eigenvalues --- 0.35989 0.36010 0.36040 0.36074 0.36179 Eigenvalues --- 0.36415 0.36499 0.36644 0.37317 0.38555 Eigenvalues --- 0.39192 0.40227 0.41410 0.42446 0.42916 Eigenvalues --- 0.43277 0.43929 0.46124 0.46315 0.46979 Eigenvalues --- 0.47124 0.47345 0.47634 0.47974 0.48329 Eigenvalues --- 0.48844 0.49517 0.50722 0.52168 0.52849 Eigenvalues --- 0.53543 0.53936 0.54642 0.55827 0.60199 Eigenvalues --- 0.63704 0.67505 1.29178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.65320685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12723471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 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0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.467953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103437 6.707365 2 9 0 -1.697010 11.031328 3.033307 3 9 0 2.321702 9.168313 -0.073665 4 8 0 1.177109 8.315092 4.493239 5 7 0 1.079484 11.286959 4.980481 6 7 0 2.365757 11.070365 5.323377 7 7 0 2.157505 13.025865 4.211457 8 7 0 -0.480709 7.326348 6.511794 9 7 0 3.577535 4.015286 12.028150 10 6 0 2.968060 12.140470 4.841998 11 6 0 0.976226 12.449071 4.316287 12 6 0 0.046923 10.313922 5.241098 13 6 0 0.063434 9.133612 4.239870 14 6 0 -1.258350 8.319579 4.396127 15 6 0 -1.263066 7.089958 3.487265 16 6 0 -1.428186 7.895640 5.824559 17 6 0 -2.170573 7.374896 8.072490 18 6 0 -0.877303 7.027782 7.795509 19 6 0 2.820979 4.525281 11.312735 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209753 6.269784 10.078401 22 6 0 0.686075 5.658945 10.933823 23 6 0 1.889903 5.153165 10.432326 24 6 0 2.181760 5.265485 9.070247 25 6 0 1.275988 5.876070 8.223170 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221582 9.170878 1.995451 28 6 0 1.318264 9.627108 0.694062 29 6 0 0.425115 10.532916 0.153629 30 6 0 -0.603144 11.000357 0.960305 31 6 0 -0.697122 10.542544 2.259201 32 1 0 4.028917 12.289722 4.956928 33 1 0 0.035991 12.825306 3.949064 34 1 0 0.990445 7.853043 5.328562 35 1 0 -2.085186 8.975591 4.125571 36 1 0 -2.727364 7.232365 8.982261 37 1 0 -1.128280 6.670819 10.482299 38 1 0 0.463903 5.576468 11.987651 39 1 0 3.111314 4.873549 8.683832 40 1 0 1.495415 5.957776 7.169219 41 1 0 1.937477 8.463542 2.382141 42 1 0 0.535758 10.864239 -0.867926 43 1 0 -1.327373 11.713801 0.596284 44 1 0 -0.907544 10.831616 5.209928 45 1 0 0.199398 9.921304 6.243553 46 1 0 -0.412922 6.452159 3.721838 47 1 0 -2.178818 6.518863 3.627759 48 1 0 -1.198161 7.387792 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850246 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646699 4.215435 4.784840 0.000000 5 N 5.382802 3.400846 5.619267 3.013126 0.000000 6 N 6.202781 4.663906 5.722570 3.113446 1.348698 7 N 7.487677 4.497054 5.768011 4.819954 2.185708 8 N 2.551088 5.225527 7.390170 2.792945 4.523888 9 N 9.328285 12.567930 13.213052 9.001404 10.430106 10 C 7.364971 5.124884 5.780592 4.238238 2.077108 11 C 6.296641 3.286674 5.643170 4.142638 1.342506 12 C 3.966904 2.903500 5.893535 2.414940 1.442534 13 C 3.993446 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066477 5.789314 2.437398 3.822601 15 C 3.752934 3.991088 5.463546 2.909877 5.033096 16 C 1.731084 4.206649 7.104253 2.955658 4.301386 17 C 1.711817 6.243967 9.474003 4.990189 5.952112 18 C 2.538353 6.275258 8.760103 4.096677 5.467539 19 C 8.171468 11.458176 12.306792 7.973112 9.426056 20 C 3.975386 7.547049 9.487650 4.770100 6.243074 21 C 4.688072 8.632357 10.856988 6.107431 7.267941 22 C 6.059509 9.846814 11.668579 6.984079 8.201926 23 C 6.748946 10.107632 11.255386 6.765990 8.246382 24 C 6.284004 9.205132 9.942977 5.590924 7.362020 25 C 4.971929 7.896207 8.987205 4.457689 6.311209 26 C 5.204316 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661748 28 C 7.503182 4.066421 1.344167 4.021822 4.602772 29 C 7.741319 3.611699 2.347519 4.931171 4.929024 30 C 6.834376 2.344107 3.602805 4.781377 4.367516 31 C 5.531716 1.355701 4.055130 3.669497 3.334044 32 H 8.284686 6.170098 6.161546 4.913807 3.115324 33 H 6.208063 2.657115 5.897493 4.684048 2.125844 34 H 4.137657 4.753115 5.717188 0.972676 3.452660 35 H 2.845102 2.360038 6.090269 3.348731 4.011038 36 H 2.442264 7.133288 10.547548 6.047192 6.851720 37 H 4.410330 8.650143 11.382804 6.624749 7.513519 38 H 6.752841 10.705387 12.721168 8.010927 9.060302 39 H 7.106806 9.641921 9.785818 5.757294 7.679515 40 H 4.915323 7.282738 7.965530 3.580381 5.776137 41 H 6.501103 4.497448 2.583663 2.248762 3.931820 42 H 8.765267 4.498088 2.587781 5.970893 5.888820 43 H 7.270600 2.557632 4.499343 5.745425 5.019596 44 H 3.696733 2.323967 6.411783 3.345492 2.051406 45 H 3.625278 3.890270 6.706595 2.568937 2.057891 46 H 4.223621 4.805387 5.409390 2.567835 5.214091 47 H 3.538195 4.576882 6.401156 3.903555 5.931368 48 H 4.648475 3.724714 4.678650 3.272331 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688514 0.000000 9 N 9.807983 12.012814 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864200 0.000000 11 C 2.201330 1.318749 5.760660 11.720425 2.083029 12 C 2.440485 3.587388 3.289174 9.909698 3.468227 13 C 3.197763 4.419906 2.953630 9.960094 4.223814 14 C 4.643357 5.818186 2.463185 10.008022 5.714941 15 C 5.690633 6.889103 3.133007 10.287455 6.726470 16 C 4.972330 6.463627 1.301575 8.865604 6.189587 17 C 6.464705 8.097733 2.300820 7.744351 7.717016 18 C 5.742069 7.617905 1.376355 6.843681 7.046248 19 C 8.883568 11.096318 6.464995 1.159436 9.994157 20 C 6.221873 8.289712 2.455755 5.377741 7.517189 21 C 7.231120 9.255785 3.729669 4.819526 8.484301 22 C 7.973827 10.081012 4.867850 3.501386 9.183025 23 C 7.832054 10.037441 5.070809 2.586412 9.013136 24 C 6.911551 9.155977 4.228662 3.501482 8.109363 25 C 6.047901 8.245634 2.849228 4.820530 7.316976 26 C 3.619713 4.165592 4.409663 11.309559 4.257384 27 C 3.999035 4.543958 5.166957 11.523268 4.468948 28 C 4.960926 4.962655 6.509670 12.847505 5.122908 29 C 5.548084 5.067735 7.178360 13.907605 5.570602 30 C 5.277847 4.721637 6.658255 13.739232 5.396379 31 C 4.364516 4.257591 5.336225 12.502406 4.760018 32 H 2.094568 2.144718 6.883997 10.893678 1.077452 33 H 3.224338 2.147066 6.088769 12.467181 3.140598 34 H 3.498953 5.419228 1.960036 8.142843 4.746550 35 H 5.062974 5.866218 3.314876 10.914293 6.005416 36 H 7.352385 8.954728 3.340584 7.705764 8.583072 37 H 7.627502 9.513487 4.076025 5.620161 8.860591 38 H 8.843784 10.900963 5.825752 3.483337 10.020842 39 H 7.088656 9.347306 4.861748 3.484027 8.221213 40 H 5.504834 7.690552 2.492040 5.631847 6.768334 41 H 3.953456 4.920325 4.918828 10.748128 4.542334 42 H 6.459382 5.753505 8.246826 14.915406 6.336252 43 H 6.033127 5.189929 7.413491 14.629177 6.054658 44 H 3.283957 3.899512 3.763502 10.633270 4.107162 45 H 2.619194 4.195461 2.695978 8.930533 3.815041 46 H 5.622616 7.075339 2.924492 9.531890 6.711384 47 H 6.651651 7.841267 3.442857 10.486662 7.717979 48 H 5.879071 6.795460 4.132712 11.228073 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560186 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892137 2.503746 1.499663 2.477768 17 C 7.053983 4.644561 4.772091 3.903874 4.682847 18 C 6.703054 4.263557 4.238168 3.656465 4.325927 19 C 10.730324 8.835639 8.880663 8.881278 9.192114 20 C 7.544532 5.242678 5.249534 4.912653 5.438130 21 C 8.531828 6.310343 6.508808 6.131024 6.724971 22 C 9.485873 7.381358 7.567694 7.321287 7.829315 23 C 9.564047 7.548433 7.584620 7.508221 7.869324 24 C 8.698124 6.686302 6.540815 6.558144 6.809201 25 C 7.652316 5.486154 5.286638 5.199987 5.509003 26 C 3.290236 2.527701 1.516850 2.516213 3.004206 27 C 4.024057 3.636014 2.525889 3.554999 3.567802 28 C 4.604453 4.771117 3.793533 4.696153 4.571912 29 C 4.615528 5.106205 4.334308 5.072642 5.081047 30 C 3.981935 4.383945 3.832051 4.406896 4.702366 31 C 3.265968 3.081815 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118618 6.635640 7.563235 33 H 1.077240 2.824274 3.703232 4.709221 5.898731 34 H 4.706206 2.637007 1.919494 2.478744 3.008485 35 H 4.633971 2.753437 2.157453 1.089591 2.153817 36 H 7.918454 5.584708 5.821818 4.936868 5.688535 37 H 8.708435 6.490261 6.815677 6.306887 7.008876 38 H 10.312370 8.254291 8.534738 8.253609 8.805092 39 H 9.001254 7.130257 6.869243 7.025204 7.145066 40 H 7.109549 4.979135 4.551658 4.566331 4.737915 41 H 4.533141 3.895092 2.722534 3.780235 3.653971 42 H 5.438913 6.153209 5.413662 6.115911 6.037272 43 H 4.436848 5.042088 4.676264 5.095519 5.453607 44 H 2.638816 1.086272 2.183352 2.663769 4.134485 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184340 4.175263 2.772267 2.157932 1.088373 47 H 6.752462 4.686071 3.498470 2.163384 1.088343 48 H 5.818621 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222901 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714144 3.014924 2.496354 3.708397 1.398922 22 C 5.964686 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761378 2.479112 3.709048 1.398310 26 C 3.835223 6.191971 5.722551 10.257516 6.734456 27 C 4.827999 7.187675 6.529843 10.533348 7.362478 28 C 6.071488 8.466738 7.874487 11.876152 8.738686 29 C 6.522990 8.911736 8.507677 12.897964 9.517527 30 C 5.829317 8.135354 7.910532 12.681642 9.046929 31 C 4.500260 6.782285 6.560238 11.425890 7.714577 32 H 7.059795 8.502701 7.734115 10.106530 8.040416 33 H 5.473838 7.181820 7.017159 11.439852 8.010373 34 H 2.469333 4.213052 3.202400 7.087678 3.801854 35 H 2.117665 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825419 2.718322 2.721995 4.570515 2.155849 38 H 6.851442 5.050078 4.634566 2.667642 3.396640 39 H 6.157559 5.876121 4.619404 2.667718 3.397246 40 H 3.756444 4.032815 2.677114 4.580162 2.144446 41 H 4.847726 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971499 9.579678 13.920241 10.585969 43 H 6.474827 8.685088 8.601754 13.554555 9.808965 44 H 3.044469 4.662448 4.599488 9.534988 5.743871 45 H 2.632090 3.930136 3.455477 7.854066 4.314695 46 H 2.745148 4.782150 4.140264 8.473057 5.014228 47 H 2.699055 4.526422 4.395803 9.382495 5.560959 48 H 3.427902 5.713564 5.374888 10.150473 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015417 9.053627 8.998999 7.884261 6.673731 27 C 8.706271 9.618469 9.368540 8.137984 7.045794 28 C 10.083267 10.999940 10.732042 9.483135 8.411869 29 C 10.820279 11.833692 11.693542 10.504175 9.355623 30 C 10.279725 11.387003 11.407196 10.315794 9.085079 31 C 8.923783 10.050465 10.126109 9.084364 7.825476 32 H 8.968582 9.532317 9.245854 8.346933 7.705964 33 H 8.977974 10.028270 10.214275 9.379858 8.252118 34 H 5.148607 6.027077 5.843524 4.702648 3.516918 35 H 6.802560 8.064262 8.377794 7.511427 6.139612 36 H 2.909717 4.235070 5.267344 5.289222 4.294483 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140032 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285867 9.086420 8.704386 7.417412 6.422632 42 H 11.894826 12.899572 12.733647 11.524871 10.396047 43 H 10.990766 12.148250 12.253185 11.211728 9.951180 44 H 6.708148 7.877761 8.206336 7.444977 6.197167 45 H 5.311032 6.356350 6.568012 5.796258 4.630534 46 H 6.362424 7.338237 7.212561 6.061853 4.842137 47 H 6.749078 7.894660 8.044984 7.085640 5.785039 48 H 7.780550 8.868216 8.852697 7.736780 6.467240 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380419 32 H 5.137110 5.136016 5.710444 6.256631 6.252315 33 H 3.395668 4.310113 4.740014 4.451045 3.559722 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039187 36 H 7.234961 8.256363 9.528701 9.938637 9.113828 37 H 8.326440 9.154165 10.513553 11.135989 10.473254 38 H 10.034357 10.646029 12.028415 12.830119 12.335296 39 H 8.100001 8.171448 9.468250 10.583404 10.535076 40 H 5.844695 6.096465 7.444665 8.443693 8.269352 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370942 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360044 3.611571 4.716432 5.485161 5.324317 47 H 3.995880 4.610893 5.522440 5.912923 5.448104 48 H 2.664137 3.038787 3.795163 4.214835 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715401 0.000000 33 H 2.933274 4.152842 0.000000 34 H 4.416138 5.390226 5.247608 0.000000 35 H 2.804532 7.004061 4.398961 3.488094 0.000000 36 H 7.763936 9.350267 8.015621 5.249463 5.199872 37 H 9.099203 9.417987 9.050767 5.696284 6.829029 38 H 10.984199 10.354138 10.832711 7.057160 8.936677 39 H 9.376437 8.350534 9.752234 4.963195 8.037916 40 H 7.066512 7.169825 7.724136 2.689805 5.584953 41 H 3.358345 5.063921 5.009579 3.154516 4.414018 42 H 3.376745 6.939962 5.224839 6.904383 5.947382 43 H 2.129402 6.930854 3.786204 6.532395 4.530777 44 H 2.972311 5.153516 2.540637 3.533883 2.451020 45 H 4.130950 4.682950 3.704674 2.395969 3.255694 46 H 4.353312 7.438583 6.392977 2.552151 3.054042 47 H 4.500931 8.579363 6.691774 3.836274 2.508404 48 H 3.199535 7.594381 5.775815 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263298 0.000000 38 H 4.685995 2.449232 0.000000 39 H 6.304223 4.943564 4.291632 0.000000 40 H 4.769021 4.285873 4.942338 2.465913 0.000000 41 H 8.175459 8.844506 10.137674 7.346920 5.421291 42 H 10.993846 12.213984 13.900775 11.565376 9.465200 43 H 9.610820 11.099757 13.062878 11.484747 9.181690 44 H 5.522395 6.720033 8.685331 7.982342 5.776448 45 H 4.826681 5.504121 7.207095 6.317756 4.271542 46 H 5.799777 6.801719 8.358189 6.287577 3.971222 47 H 5.429612 6.936242 8.818157 7.500429 5.133883 48 H 6.718165 8.072209 9.856831 7.990603 5.625307 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371175 6.436798 6.187906 4.651742 4.332314 47 H 4.719876 6.816333 6.074716 4.766470 4.906618 48 H 3.315582 5.103895 4.705191 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843544645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445013794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000013 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3095. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2550 453. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000127 0.000005856 0.000002309 2 9 0.000003014 0.000004388 0.000002043 3 9 -0.000002786 -0.000002636 -0.000001412 4 8 -0.000000972 -0.000001393 -0.000000768 5 7 0.000004749 -0.000001350 0.000000093 6 7 0.000004715 -0.000003922 -0.000000957 7 7 0.000007824 -0.000003284 -0.000000340 8 7 -0.000001553 0.000001333 0.000000339 9 7 -0.000003647 -0.000007667 -0.000003351 10 6 0.000006380 -0.000004557 -0.000001274 11 6 0.000006687 -0.000001148 0.000000412 12 6 0.000003264 0.000000608 0.000000609 13 6 0.000000018 0.000000853 0.000000270 14 6 -0.000001070 0.000003350 0.000001123 15 6 -0.000004237 0.000003465 0.000000851 16 6 -0.000000915 0.000003335 0.000001185 17 6 -0.000000158 0.000004164 0.000001594 18 6 -0.000001113 0.000001795 0.000000720 19 6 -0.000003312 -0.000005944 -0.000002808 20 6 -0.000001703 -0.000000187 -0.000000351 21 6 -0.000000806 0.000000001 -0.000000071 22 6 -0.000001432 -0.000001885 -0.000000874 23 6 -0.000002735 -0.000004068 -0.000001852 24 6 -0.000003454 -0.000004304 -0.000002093 25 6 -0.000003046 -0.000002363 -0.000001278 26 6 0.000000052 0.000000894 0.000000384 27 6 -0.000001391 -0.000000933 -0.000000422 28 6 -0.000001611 -0.000000684 -0.000000529 29 6 -0.000000109 0.000000965 0.000000399 30 6 0.000001367 0.000002735 0.000001361 31 6 0.000001539 0.000002630 0.000001113 32 1 0.000006779 -0.000006969 -0.000001926 33 1 0.000007073 0.000000964 0.000001185 34 1 -0.000001409 -0.000001304 -0.000000557 35 1 -0.000000118 0.000004868 0.000001914 36 1 0.000000150 0.000005083 0.000001987 37 1 0.000000202 0.000001640 0.000000686 38 1 -0.000000758 -0.000001686 -0.000000780 39 1 -0.000004545 -0.000005983 -0.000002875 40 1 -0.000003583 -0.000002578 -0.000001443 41 1 -0.000002382 -0.000002419 -0.000001204 42 1 -0.000000259 0.000000998 0.000000375 43 1 0.000002470 0.000004227 0.000001928 44 1 0.000004263 0.000002433 0.000001448 45 1 0.000003251 0.000000103 0.000000389 46 1 -0.000005223 0.000001804 0.000000109 47 1 -0.000005177 0.000005197 0.000001439 48 1 -0.000004418 0.000003578 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007824 RMS 0.000002882 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 0.000000048 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= 2.00D-11 DEPred=-1.47D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00235 0.00314 0.00346 0.00694 Eigenvalues --- 0.00844 0.01141 0.01349 0.01685 0.01774 Eigenvalues --- 0.01830 0.01894 0.01951 0.02110 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02300 0.02314 0.02316 0.02327 0.02552 Eigenvalues --- 0.02602 0.02672 0.03388 0.03849 0.04725 Eigenvalues --- 0.04847 0.04977 0.05388 0.05454 0.05598 Eigenvalues --- 0.05697 0.05938 0.05976 0.06573 0.06968 Eigenvalues --- 0.07578 0.08348 0.08462 0.09607 0.12751 Eigenvalues --- 0.14955 0.15569 0.15844 0.15895 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16034 0.16078 0.16177 0.16472 0.17081 Eigenvalues --- 0.19216 0.19535 0.20872 0.22055 0.22247 Eigenvalues --- 0.22848 0.22889 0.23115 0.23634 0.24041 Eigenvalues --- 0.24235 0.24655 0.24967 0.25008 0.25049 Eigenvalues --- 0.25224 0.25696 0.25859 0.26433 0.26556 Eigenvalues --- 0.29548 0.30076 0.30527 0.31366 0.32650 Eigenvalues --- 0.33831 0.34171 0.34840 0.34954 0.35000 Eigenvalues --- 0.35076 0.35138 0.35387 0.35853 0.35950 Eigenvalues --- 0.35989 0.36010 0.36041 0.36077 0.36178 Eigenvalues --- 0.36413 0.36499 0.36641 0.37329 0.38536 Eigenvalues --- 0.39217 0.40265 0.41406 0.42450 0.42923 Eigenvalues --- 0.43259 0.43957 0.46129 0.46321 0.47010 Eigenvalues --- 0.47153 0.47346 0.47633 0.47969 0.48342 Eigenvalues --- 0.48846 0.49530 0.50719 0.52173 0.52851 Eigenvalues --- 0.53550 0.53965 0.54664 0.55816 0.60189 Eigenvalues --- 0.63690 0.67469 1.29183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.64230346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87088703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 -0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84945 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93283 0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79845 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75155 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70920 0.00000 0.00000 0.00001 0.00001 1.70920 D18 -0.42943 -0.00000 0.00000 0.00001 0.00001 -0.42942 D19 -2.47632 -0.00000 0.00000 0.00001 0.00001 -2.47631 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 -0.00000 0.00000 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.275217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103403 6.707355 2 9 0 -1.696997 11.031347 3.033323 3 9 0 2.321673 9.168295 -0.073681 4 8 0 1.177102 8.315077 4.493228 5 7 0 1.079509 11.286945 4.980476 6 7 0 2.365784 11.070336 5.323352 7 7 0 2.157538 13.025844 4.211448 8 7 0 -0.480710 7.326360 6.511800 9 7 0 3.577547 4.015333 12.028170 10 6 0 2.968093 12.140437 4.841972 11 6 0 0.976255 12.449063 4.316292 12 6 0 0.046941 10.313917 5.241100 13 6 0 0.063434 9.133610 4.239870 14 6 0 -1.258356 8.319589 4.396131 15 6 0 -1.263089 7.089971 3.487263 16 6 0 -1.428190 7.895643 5.824562 17 6 0 -2.170590 7.374860 8.072480 18 6 0 -0.877310 7.027773 7.795508 19 6 0 2.820987 4.525317 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209792 6.269720 10.078392 22 6 0 0.686040 5.658893 10.933818 23 6 0 1.889907 5.153188 10.432338 24 6 0 2.181799 5.265572 9.070272 25 6 0 1.276021 5.876145 8.223190 26 6 0 0.193140 9.629452 2.812232 27 6 0 1.221567 9.170868 1.995443 28 6 0 1.318246 9.627100 0.694054 29 6 0 0.425102 10.532919 0.153630 30 6 0 -0.603146 11.000369 0.960313 31 6 0 -0.697120 10.542555 2.259209 32 1 0 4.028953 12.289676 4.956887 33 1 0 0.036019 12.825312 3.949085 34 1 0 0.990441 7.853034 5.328555 35 1 0 -2.085187 8.975609 4.125583 36 1 0 -2.727388 7.232314 8.982244 37 1 0 -1.128351 6.670693 10.482278 38 1 0 0.463840 5.576365 11.987636 39 1 0 3.111382 4.873696 8.683868 40 1 0 1.495477 5.957899 7.169249 41 1 0 1.937457 8.463523 2.382126 42 1 0 0.535742 10.864243 -0.867926 43 1 0 -1.327369 11.713822 0.596299 44 1 0 -0.907521 10.831621 5.209939 45 1 0 0.199421 9.921296 6.243553 46 1 0 -0.412948 6.452166 3.721825 47 1 0 -2.178845 6.518883 3.627763 48 1 0 -1.198193 7.387810 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850266 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382843 3.400842 5.619267 3.013127 0.000000 6 N 6.202824 4.663898 5.722558 3.113442 1.348698 7 N 7.487719 4.497048 5.768012 4.819957 2.185708 8 N 2.551088 5.225522 7.390171 2.792944 4.523878 9 N 9.328286 12.567917 13.213063 9.001405 10.430078 10 C 7.365015 5.124876 5.780583 4.238237 2.077108 11 C 6.296682 3.286671 5.643177 4.142643 1.342506 12 C 3.966942 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752911 3.991087 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301391 17 C 1.711817 6.243980 9.474005 4.990200 5.952146 18 C 2.538354 6.275261 8.760107 4.096684 5.467549 19 C 8.171469 11.458165 12.306803 7.973113 9.426031 20 C 3.975386 7.547047 9.487656 4.770105 6.243073 21 C 4.688071 8.632373 10.857009 6.107456 7.267984 22 C 6.059508 9.846824 11.668600 6.984100 8.201955 23 C 6.748948 10.107623 11.255396 6.765993 8.246364 24 C 6.284006 9.205105 9.942972 5.590906 7.361956 25 C 4.971932 7.896181 8.987197 4.457667 6.311147 26 C 5.204326 2.363643 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602770 29 C 7.741324 3.611699 2.347519 4.931170 4.929022 30 C 6.834386 2.344107 3.602805 4.781377 4.367513 31 C 5.531729 1.355701 4.055130 3.669497 3.334041 32 H 8.284730 6.170089 6.161529 4.913804 3.115324 33 H 6.208101 2.657118 5.897511 4.684056 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452657 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133304 10.547550 6.047205 6.851762 37 H 4.410328 8.650179 11.382836 6.624790 7.513605 38 H 6.752839 10.705408 12.721198 8.010957 9.060356 39 H 7.106809 9.641880 9.785801 5.757258 7.679414 40 H 4.915328 7.282695 7.965506 3.580327 5.776027 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498087 2.587781 5.970892 5.888817 43 H 7.270612 2.557633 4.499343 5.745425 5.019592 44 H 3.696775 2.323966 6.411785 3.345492 2.051405 45 H 3.625323 3.890269 6.706595 2.568938 2.057891 46 H 4.223602 4.805384 5.409379 2.567832 5.214089 47 H 3.538157 4.576884 6.401151 3.903553 5.931368 48 H 4.648453 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688505 0.000000 9 N 9.807957 12.012780 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864170 0.000000 11 C 2.201330 1.318749 5.760651 11.720393 2.083028 12 C 2.440485 3.587388 3.289163 9.909675 3.468228 13 C 3.197759 4.419906 2.953627 9.960089 4.223811 14 C 4.643355 5.818186 2.463187 10.008027 5.714939 15 C 5.690628 6.889102 3.133021 10.287481 6.726466 16 C 4.972336 6.463633 1.301575 8.865605 6.189593 17 C 6.464746 8.097771 2.300819 7.744352 7.717057 18 C 5.742084 7.617916 1.376355 6.843682 7.046264 19 C 8.883546 11.096289 6.464996 1.159436 9.994132 20 C 6.221878 8.289712 2.455755 5.377742 7.517193 21 C 7.231176 9.255836 3.729673 4.819526 8.484360 22 C 7.973869 10.081048 4.867853 3.501386 9.183069 23 C 7.832039 10.037420 5.070810 2.586412 9.013119 24 C 6.911479 9.155904 4.228662 3.501482 8.109287 25 C 6.047832 8.245566 2.849226 4.820530 7.316905 26 C 3.619704 4.165591 4.409661 11.309557 4.257376 27 C 3.999024 4.543959 5.166956 11.523272 4.468940 28 C 4.960914 4.962654 6.509670 12.847511 5.122898 29 C 5.548071 5.067732 7.178359 13.907607 5.570590 30 C 5.277836 4.721632 6.658253 13.739228 5.396367 31 C 4.364506 4.257586 5.336223 12.502400 4.760008 32 H 2.094568 2.144718 6.883990 10.893648 1.077452 33 H 3.224338 2.147066 6.088759 12.467148 3.140598 34 H 3.498947 5.419226 1.960035 8.142844 4.746546 35 H 5.062972 5.866217 3.314875 10.914292 6.005414 36 H 7.352435 8.954775 3.340584 7.705766 8.583124 37 H 7.627605 9.513586 4.076032 5.620160 8.860700 38 H 8.843856 10.901030 5.825756 3.483337 10.020920 39 H 7.088536 9.347186 4.861746 3.484028 8.221085 40 H 5.504705 7.690433 2.492036 5.631846 6.768204 41 H 3.953448 4.920329 4.918829 10.748137 4.542329 42 H 6.459369 5.753502 8.246826 14.915409 6.336240 43 H 6.033116 5.189922 7.413488 14.629170 6.054646 44 H 3.283957 3.899511 3.763491 10.633245 4.107162 45 H 2.619197 4.195461 2.695965 8.930506 3.815044 46 H 5.622610 7.075336 2.924511 9.531924 6.711378 47 H 6.651647 7.841266 3.442869 10.486689 7.717975 48 H 5.879065 6.795459 4.132724 11.228101 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054015 4.644590 4.772103 3.903873 4.682834 18 C 6.703062 4.263565 4.238173 3.656466 4.325930 19 C 10.730295 8.835619 8.880659 8.881282 9.192138 20 C 7.544529 5.242675 5.249535 4.912656 5.438141 21 C 8.531869 6.310375 6.508829 6.131030 6.724970 22 C 9.485900 7.381378 7.567710 7.321293 7.829321 23 C 9.564025 7.548417 7.584617 7.508225 7.869344 24 C 8.698058 6.686251 6.540793 6.558145 6.809234 25 C 7.652253 5.486103 5.286614 5.199987 5.509035 26 C 3.290239 2.527701 1.516850 2.516212 3.004203 27 C 4.024063 3.636015 2.525889 3.554996 3.567797 28 C 4.604459 4.771117 3.793533 4.696151 4.571906 29 C 4.615532 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406896 4.702362 31 C 3.265968 3.081814 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118614 6.635637 7.563229 33 H 1.077241 2.824274 3.703238 4.709225 5.898737 34 H 4.706205 2.637004 1.919493 2.478745 3.008491 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918495 5.584741 5.821832 4.936867 5.688519 37 H 8.708520 6.490327 6.815715 6.306897 7.008865 38 H 10.312423 8.254329 8.534764 8.253616 8.805091 39 H 9.001150 7.130180 6.869205 7.025203 7.145109 40 H 7.109443 4.979047 4.551610 4.566329 4.737964 41 H 4.533149 3.895092 2.722534 3.780232 3.653966 42 H 5.438917 6.153209 5.413662 6.115909 6.037267 43 H 4.436847 5.042087 4.676263 5.095519 5.453605 44 H 2.638814 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157242 2.846673 4.213368 46 H 6.184340 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722556 10.257515 6.734458 27 C 4.827998 7.187681 6.529847 10.533353 7.362483 28 C 6.071488 8.466742 7.874491 11.876158 8.738691 29 C 6.522989 8.911742 8.507681 12.897966 9.517530 30 C 5.829317 8.135362 7.910536 12.681638 9.046931 31 C 4.500261 6.782295 6.560241 11.425885 7.714577 32 H 7.059801 8.502745 7.734133 10.106505 8.040422 33 H 5.473843 7.181848 7.017165 11.439822 8.010366 34 H 2.469335 4.213062 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800314 6.919762 42 H 7.580172 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685096 8.601757 13.554550 9.808965 44 H 3.044474 4.662476 4.599493 9.534965 5.743865 45 H 2.632098 3.930173 3.455487 7.854041 4.314690 46 H 2.745149 4.782140 4.140271 8.473089 5.014245 47 H 2.699051 4.526397 4.395800 9.382519 5.560967 48 H 3.427902 5.713552 5.374891 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998999 7.884242 6.673711 27 C 8.706292 9.618488 9.368545 8.137972 7.045779 28 C 10.083287 10.999959 10.732048 9.483125 8.411857 29 C 10.820298 11.833709 11.693545 10.504162 9.355609 30 C 10.279743 11.387017 11.407195 10.315776 9.085061 31 C 8.923801 10.050479 10.126106 9.084343 7.825455 32 H 8.968647 9.532369 9.245839 8.346852 7.705891 33 H 8.978007 10.028289 10.214252 9.379797 8.252061 34 H 5.148630 6.027096 5.843527 4.702630 3.516896 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086442 8.704394 7.417404 6.422620 42 H 11.894844 12.899589 12.733651 11.524859 10.396034 43 H 10.990783 12.148263 12.253181 11.211708 9.951161 44 H 6.708174 7.877775 8.206318 7.444929 6.197119 45 H 5.311069 6.356372 6.567992 5.796199 4.630473 46 H 6.362428 7.338249 7.212591 6.061897 4.842180 47 H 6.749064 7.894656 8.045005 7.085683 5.785081 48 H 7.780553 8.868225 8.852720 7.736814 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137100 5.136003 5.710428 6.256614 6.252300 33 H 3.395680 4.310128 4.740031 4.451060 3.559734 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938643 9.113837 37 H 8.326477 9.154200 10.513587 11.136022 10.473288 38 H 10.034383 10.646057 12.028443 12.830145 12.335320 39 H 8.099968 8.171422 9.468227 10.583378 10.535044 40 H 5.844655 6.096431 7.444635 8.443662 8.269317 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795160 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715388 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390221 5.247610 0.000000 35 H 2.804533 7.004057 4.398964 3.488095 0.000000 36 H 7.763948 9.350323 8.015656 5.249475 5.199870 37 H 9.099239 9.418105 9.050840 5.696321 6.829037 38 H 10.984223 10.354226 10.832754 7.057187 8.936681 39 H 9.376402 8.350395 9.752140 4.963162 8.037910 40 H 7.066473 7.169689 7.724043 2.689749 5.584947 41 H 3.358345 5.063911 5.009594 3.154517 4.414017 42 H 3.376744 6.939944 5.224855 6.904383 5.947381 43 H 2.129402 6.930839 3.786214 6.532395 4.530778 44 H 2.972311 5.153517 2.540635 3.533880 2.451021 45 H 4.130950 4.682953 3.704672 2.395964 3.255696 46 H 4.353307 7.438574 6.392981 2.552159 3.054041 47 H 4.500931 8.579357 6.691780 3.836278 2.508405 48 H 3.199533 7.594373 5.775822 3.651991 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844540 10.137704 7.346898 5.421258 42 H 10.993851 12.214016 13.900801 11.565351 9.465172 43 H 9.610830 11.099791 13.062901 11.484713 9.181655 44 H 5.522428 6.720093 8.685362 7.982270 5.776371 45 H 4.826724 5.504197 7.207137 6.317668 4.271439 46 H 5.799764 6.801712 8.358194 6.287635 3.971287 47 H 5.429581 6.936207 8.818140 7.500490 5.133953 48 H 6.718148 8.072201 9.856834 7.990646 5.625352 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436789 6.187900 4.651742 4.332317 47 H 4.719871 6.816330 6.074716 4.766471 4.906620 48 H 3.315582 5.103890 4.705186 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840897134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442366339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000013 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2534 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2550 453. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000132 0.000005925 0.000002312 2 9 0.000002925 0.000004456 0.000002083 3 9 -0.000002952 -0.000002540 -0.000001310 4 8 -0.000001161 -0.000001400 -0.000000544 5 7 0.000004930 -0.000001209 0.000000020 6 7 0.000004912 -0.000003882 -0.000000871 7 7 0.000007434 -0.000003209 -0.000000320 8 7 -0.000001496 0.000001342 0.000000349 9 7 -0.000003746 -0.000007594 -0.000003466 10 6 0.000006433 -0.000005048 -0.000001163 11 6 0.000006608 -0.000000857 0.000000220 12 6 0.000003201 0.000000526 0.000000597 13 6 0.000000374 0.000000852 0.000000370 14 6 -0.000001168 0.000003274 0.000001198 15 6 -0.000004207 0.000003462 0.000000897 16 6 -0.000000999 0.000003185 0.000001178 17 6 -0.000000236 0.000004233 0.000001642 18 6 -0.000001133 0.000001745 0.000000507 19 6 -0.000003192 -0.000006075 -0.000002633 20 6 -0.000001637 -0.000000189 -0.000000247 21 6 -0.000000841 0.000000009 -0.000000089 22 6 -0.000001369 -0.000001825 -0.000000925 23 6 -0.000002745 -0.000004029 -0.000001932 24 6 -0.000003612 -0.000004304 -0.000002140 25 6 -0.000002906 -0.000002443 -0.000001255 26 6 0.000000208 0.000000816 0.000000293 27 6 -0.000001315 -0.000000953 -0.000000543 28 6 -0.000001406 -0.000000891 -0.000000482 29 6 -0.000000087 0.000000991 0.000000332 30 6 0.000001346 0.000002793 0.000001215 31 6 0.000001444 0.000002659 0.000001216 32 1 0.000006822 -0.000006912 -0.000001909 33 1 0.000007116 0.000000867 0.000001174 34 1 -0.000001370 -0.000001145 -0.000000732 35 1 -0.000000148 0.000004920 0.000001902 36 1 0.000000173 0.000005059 0.000002025 37 1 0.000000209 0.000001730 0.000000693 38 1 -0.000000744 -0.000001670 -0.000000720 39 1 -0.000004551 -0.000006015 -0.000002867 40 1 -0.000003630 -0.000002605 -0.000001411 41 1 -0.000002434 -0.000002334 -0.000001209 42 1 -0.000000250 0.000001005 0.000000361 43 1 0.000002433 0.000004246 0.000001940 44 1 0.000004204 0.000002402 0.000001432 45 1 0.000003277 0.000000057 0.000000399 46 1 -0.000005260 0.000001817 0.000000097 47 1 -0.000005185 0.000005190 0.000001433 48 1 -0.000004403 0.000003569 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007594 RMS 0.000002882 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 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= -1.41D-11 DEPred=-2.28D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00237 0.00287 0.00348 0.00700 Eigenvalues --- 0.00843 0.01137 0.01343 0.01686 0.01774 Eigenvalues --- 0.01830 0.01892 0.01952 0.02110 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02300 0.02314 0.02316 0.02327 0.02543 Eigenvalues --- 0.02601 0.02670 0.03387 0.03834 0.04724 Eigenvalues --- 0.04846 0.04983 0.05395 0.05453 0.05597 Eigenvalues --- 0.05697 0.05939 0.05978 0.06562 0.06963 Eigenvalues --- 0.07564 0.08329 0.08452 0.09606 0.12741 Eigenvalues --- 0.14913 0.15568 0.15822 0.15897 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16033 0.16076 0.16178 0.16467 0.17092 Eigenvalues --- 0.19220 0.19523 0.20904 0.22055 0.22271 Eigenvalues --- 0.22834 0.22910 0.23110 0.23637 0.24052 Eigenvalues --- 0.24242 0.24669 0.24967 0.25007 0.25066 Eigenvalues --- 0.25229 0.25705 0.25845 0.26426 0.26535 Eigenvalues --- 0.29526 0.30068 0.30527 0.31364 0.32632 Eigenvalues --- 0.33815 0.34182 0.34838 0.34951 0.34996 Eigenvalues --- 0.35071 0.35130 0.35386 0.35851 0.35950 Eigenvalues --- 0.35989 0.36010 0.36041 0.36072 0.36176 Eigenvalues --- 0.36417 0.36499 0.36645 0.37335 0.38567 Eigenvalues --- 0.39195 0.40255 0.41395 0.42458 0.42917 Eigenvalues --- 0.43268 0.43924 0.46124 0.46311 0.46982 Eigenvalues --- 0.47122 0.47340 0.47636 0.47979 0.48334 Eigenvalues --- 0.48844 0.49521 0.50722 0.52160 0.52879 Eigenvalues --- 0.53540 0.53938 0.54639 0.55835 0.60209 Eigenvalues --- 0.63704 0.67500 1.29177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.90527073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11146967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 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1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.968610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103434 6.707364 2 9 0 -1.697010 11.031330 3.033308 3 9 0 2.321698 9.168311 -0.073668 4 8 0 1.177108 8.315092 4.493237 5 7 0 1.079486 11.286958 4.980481 6 7 0 2.365759 11.070364 5.323378 7 7 0 2.157509 13.025862 4.211456 8 7 0 -0.480709 7.326349 6.511794 9 7 0 3.577535 4.015288 12.028152 10 6 0 2.968063 12.140467 4.841999 11 6 0 0.976230 12.449070 4.316286 12 6 0 0.046924 10.313922 5.241098 13 6 0 0.063434 9.133613 4.239870 14 6 0 -1.258350 8.319580 4.396127 15 6 0 -1.263067 7.089959 3.487265 16 6 0 -1.428186 7.895641 5.824560 17 6 0 -2.170574 7.374893 8.072489 18 6 0 -0.877303 7.027781 7.795509 19 6 0 2.820979 4.525283 11.312736 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209756 6.269779 10.078400 22 6 0 0.686072 5.658940 10.933823 23 6 0 1.889903 5.153166 10.432327 24 6 0 2.181764 5.265493 9.070250 25 6 0 1.275991 5.876077 8.223172 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221580 9.170878 1.995450 28 6 0 1.318261 9.627107 0.694061 29 6 0 0.425112 10.532915 0.153629 30 6 0 -0.603146 11.000357 0.960305 31 6 0 -0.697123 10.542545 2.259201 32 1 0 4.028920 12.289718 4.956929 33 1 0 0.035996 12.825305 3.949062 34 1 0 0.990446 7.853044 5.328562 35 1 0 -2.085186 8.975592 4.125572 36 1 0 -2.727366 7.232361 8.982260 37 1 0 -1.128286 6.670808 10.482297 38 1 0 0.463897 5.576459 11.987650 39 1 0 3.111320 4.873562 8.683835 40 1 0 1.495421 5.957787 7.169222 41 1 0 1.937476 8.463541 2.382139 42 1 0 0.535755 10.864238 -0.867927 43 1 0 -1.327375 11.713802 0.596285 44 1 0 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6.243969 9.474003 4.990190 5.952114 18 C 2.538353 6.275259 8.760103 4.096678 5.467539 19 C 8.171468 11.458176 12.306795 7.973113 9.426054 20 C 3.975386 7.547049 9.487651 4.770101 6.243074 21 C 4.688072 8.632359 10.856990 6.107433 7.267944 22 C 6.059508 9.846816 11.668582 6.984082 8.201928 23 C 6.748946 10.107632 11.255388 6.765991 8.246381 24 C 6.284004 9.205130 9.942977 5.590924 7.362015 25 C 4.971929 7.896205 8.987205 4.457688 6.311204 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661748 28 C 7.503182 4.066421 1.344167 4.021822 4.602773 29 C 7.741319 3.611699 2.347519 4.931171 4.929026 30 C 6.834377 2.344107 3.602805 4.781377 4.367517 31 C 5.531717 1.355701 4.055129 3.669497 3.334045 32 H 8.284689 6.170100 6.161550 4.913806 3.115324 33 H 6.208068 2.657115 5.897490 4.684046 2.125843 34 H 4.137658 4.753115 5.717188 0.972675 3.452659 35 H 2.845102 2.360038 6.090269 3.348731 4.011039 36 H 2.442264 7.133290 10.547548 6.047193 6.851723 37 H 4.410330 8.650146 11.382808 6.624753 7.513526 38 H 6.752841 10.705390 12.721172 8.010930 9.060307 39 H 7.106807 9.641919 9.785818 5.757292 7.679507 40 H 4.915323 7.282735 7.965529 3.580377 5.776127 41 H 6.501103 4.497448 2.583663 2.248762 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270601 2.557632 4.499343 5.745425 5.019597 44 H 3.696737 2.323966 6.411784 3.345492 2.051406 45 H 3.625281 3.890269 6.706596 2.568937 2.057891 46 H 4.223619 4.805387 5.409389 2.567835 5.214090 47 H 3.538191 4.576882 6.401155 3.903555 5.931368 48 H 4.648473 3.724714 4.678648 3.272331 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688512 0.000000 9 N 9.807981 12.012811 7.606751 0.000000 10 C 1.318946 1.355915 6.152884 10.864197 0.000000 11 C 2.201330 1.318749 5.760659 11.720424 2.083029 12 C 2.440485 3.587388 3.289173 9.909697 3.468227 13 C 3.197764 4.419905 2.953630 9.960095 4.223814 14 C 4.643358 5.818186 2.463185 10.008023 5.714941 15 C 5.690634 6.889103 3.133009 10.287457 6.726470 16 C 4.972330 6.463627 1.301575 8.865604 6.189587 17 C 6.464707 8.097737 2.300820 7.744351 7.717018 18 C 5.742068 7.617905 1.376355 6.843681 7.046248 19 C 8.883565 11.096315 6.464995 1.159436 9.994154 20 C 6.221872 8.289712 2.455755 5.377741 7.517187 21 C 7.231122 9.255789 3.729670 4.819526 8.484304 22 C 7.973828 10.081015 4.867850 3.501386 9.183027 23 C 7.832051 10.037439 5.070809 2.586412 9.013133 24 C 6.911543 9.155970 4.228662 3.501482 8.109355 25 C 6.047893 8.245627 2.849228 4.820530 7.316968 26 C 3.619715 4.165592 4.409663 11.309560 4.257385 27 C 3.999038 4.543958 5.166957 11.523270 4.468949 28 C 4.960929 4.962655 6.509670 12.847507 5.122911 29 C 5.548087 5.067736 7.178360 13.907607 5.570605 30 C 5.277850 4.721639 6.658255 13.739233 5.396382 31 C 4.364518 4.257592 5.336225 12.502407 4.760020 32 H 2.094568 2.144718 6.883995 10.893673 1.077452 33 H 3.224338 2.147066 6.088768 12.467181 3.140598 34 H 3.498951 5.419225 1.960036 8.142844 4.746547 35 H 5.062975 5.866219 3.314876 10.914293 6.005417 36 H 7.352387 8.954732 3.340584 7.705763 8.583075 37 H 7.627508 9.513496 4.076026 5.620161 8.860599 38 H 8.843788 10.900968 5.825752 3.483337 10.020847 39 H 7.088645 9.347295 4.861748 3.484027 8.221201 40 H 5.504822 7.690540 2.492040 5.631847 6.768321 41 H 3.953459 4.920324 4.918828 10.748130 4.542335 42 H 6.459386 5.753507 8.246826 14.915408 6.336256 43 H 6.033130 5.189931 7.413491 14.629178 6.054661 44 H 3.283956 3.899513 3.763502 10.633270 4.107162 45 H 2.619193 4.195461 2.695977 8.930532 3.815041 46 H 5.622616 7.075338 2.924494 9.531892 6.711384 47 H 6.651651 7.841267 3.442858 10.486664 7.717979 48 H 5.879072 6.795460 4.132713 11.228075 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696000 2.528857 1.560186 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503746 1.499663 2.477768 17 C 7.053986 4.644563 4.772092 3.903874 4.682845 18 C 6.703055 4.263558 4.238169 3.656465 4.325927 19 C 10.730323 8.835639 8.880664 8.881278 9.192116 20 C 7.544532 5.242678 5.249534 4.912653 5.438131 21 C 8.531833 6.310346 6.508811 6.131025 6.724970 22 C 9.485876 7.381360 7.567696 7.321287 7.829316 23 C 9.564046 7.548432 7.584621 7.508221 7.869325 24 C 8.698119 6.686298 6.540814 6.558144 6.809204 25 C 7.652310 5.486150 5.286637 5.199987 5.509006 26 C 3.290234 2.527701 1.516850 2.516213 3.004206 27 C 4.024055 3.636015 2.525889 3.554998 3.567801 28 C 4.604451 4.771118 3.793533 4.696152 4.571911 29 C 4.615528 5.106205 4.334308 5.072641 5.081046 30 C 3.981935 4.383945 3.832051 4.406896 4.702365 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709220 5.898730 34 H 4.706204 2.637006 1.919494 2.478744 3.008487 35 H 4.633971 2.753437 2.157453 1.089591 2.153817 36 H 7.918459 5.584711 5.821820 4.936868 5.688534 37 H 8.708444 6.490267 6.815680 6.306888 7.008875 38 H 10.312376 8.254295 8.534741 8.253609 8.805091 39 H 9.001245 7.130251 6.869241 7.025204 7.145070 40 H 7.109539 4.979128 4.551654 4.566331 4.737919 41 H 4.533139 3.895092 2.722534 3.780234 3.653971 42 H 5.438913 6.153210 5.413662 6.115910 6.037271 43 H 4.436848 5.042088 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183352 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184338 4.175263 2.772267 2.157932 1.088373 47 H 6.752462 4.686071 3.498470 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761378 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257517 6.734457 27 C 4.827999 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829316 8.135355 7.910533 12.681643 9.046930 31 C 4.500260 6.782286 6.560238 11.425891 7.714577 32 H 7.059795 8.502703 7.734115 10.106526 8.040414 33 H 5.473839 7.181825 7.017161 11.439852 8.010373 34 H 2.469333 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598751 2.934346 37 H 4.825419 2.718322 2.721995 4.570515 2.155849 38 H 6.851442 5.050078 4.634566 2.667642 3.396640 39 H 6.157559 5.876122 4.619404 2.667718 3.397246 40 H 3.756444 4.032816 2.677115 4.580162 2.144446 41 H 4.847726 7.102205 6.268090 9.800307 6.919757 42 H 7.580172 9.971499 9.579679 13.920243 10.585969 43 H 6.474827 8.685088 8.601755 13.554556 9.808965 44 H 3.044470 4.662451 4.599490 9.534988 5.743872 45 H 2.632090 3.930139 3.455478 7.854065 4.314695 46 H 2.745148 4.782149 4.140264 8.473059 5.014229 47 H 2.699055 4.526420 4.395802 9.382496 5.560959 48 H 3.427902 5.713563 5.374888 10.150475 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015420 9.053629 8.999000 7.884260 6.673730 27 C 8.706273 9.618471 9.368541 8.137984 7.045793 28 C 10.083269 10.999943 10.732043 9.483135 8.411869 29 C 10.820281 11.833694 11.693544 10.504175 9.355623 30 C 10.279727 11.387005 11.407197 10.315794 9.085078 31 C 8.923785 10.050467 10.126110 9.084363 7.825475 32 H 8.968584 9.532318 9.245850 8.346923 7.705955 33 H 8.977979 10.028273 10.214275 9.379853 8.252114 34 H 5.148610 6.027080 5.843525 4.702647 3.516917 35 H 6.802560 8.064262 8.377794 7.511427 6.139611 36 H 2.909716 4.235069 5.267344 5.289222 4.294483 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086423 8.704388 7.417413 6.422632 42 H 11.894828 12.899574 12.733649 11.524871 10.396047 43 H 10.990768 12.148252 12.253185 11.211727 9.951179 44 H 6.708151 7.877763 8.206336 7.444974 6.197163 45 H 5.311036 6.356353 6.568011 5.796254 4.630529 46 H 6.362424 7.338238 7.212564 6.061856 4.842140 47 H 6.749076 7.894659 8.044985 7.085643 5.785042 48 H 7.780550 8.868217 8.852699 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136018 5.710448 6.256636 6.252319 33 H 3.395666 4.310110 4.740011 4.451042 3.559719 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876802 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113828 37 H 8.326444 9.154169 10.513557 11.135992 10.473257 38 H 10.034360 10.646032 12.028418 12.830122 12.335299 39 H 8.099999 8.171447 9.468249 10.583403 10.535075 40 H 5.844692 6.096463 7.444663 8.443691 8.269350 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360043 3.611570 4.716431 5.485160 5.324316 47 H 3.995880 4.610892 5.522439 5.912922 5.448104 48 H 2.664137 3.038786 3.795162 4.214834 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715403 0.000000 33 H 2.933272 4.152842 0.000000 34 H 4.416138 5.390224 5.247606 0.000000 35 H 2.804532 7.004061 4.398961 3.488095 0.000000 36 H 7.763937 9.350270 8.015627 5.249465 5.199872 37 H 9.099206 9.417994 9.050776 5.696288 6.829029 38 H 10.984202 10.354143 10.832718 7.057163 8.936677 39 H 9.376435 8.350520 9.752226 4.963193 8.037915 40 H 7.066510 7.169811 7.724128 2.689801 5.584953 41 H 3.358345 5.063923 5.009576 3.154517 4.414018 42 H 3.376745 6.939967 5.224837 6.904383 5.947381 43 H 2.129402 6.930858 3.786203 6.532395 4.530777 44 H 2.972311 5.153516 2.540638 3.533883 2.451021 45 H 4.130950 4.682949 3.704675 2.395968 3.255694 46 H 4.353312 7.438582 6.392975 2.552153 3.054041 47 H 4.500931 8.579363 6.691773 3.836275 2.508404 48 H 3.199535 7.594382 5.775813 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263296 0.000000 38 H 4.685994 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769022 4.285873 4.942338 2.465913 0.000000 41 H 8.175459 8.844509 10.137678 7.346920 5.421289 42 H 10.993847 12.213987 13.900778 11.565375 9.465199 43 H 9.610820 11.099760 13.062880 11.484745 9.181688 44 H 5.522399 6.720039 8.685335 7.982337 5.776442 45 H 4.826685 5.504128 7.207100 6.317749 4.271533 46 H 5.799776 6.801718 8.358189 6.287582 3.971228 47 H 5.429609 6.936238 8.818155 7.500434 5.133889 48 H 6.718163 8.072208 9.856831 7.990606 5.625311 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371175 6.436797 6.187905 4.651742 4.332314 47 H 4.719875 6.816332 6.074716 4.766470 4.906617 48 H 3.315582 5.103894 4.705190 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842792290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444261452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000010 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2826 1454. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000126 0.000005845 0.000002351 2 9 0.000003009 0.000004380 0.000002049 3 9 -0.000002837 -0.000002611 -0.000001373 4 8 -0.000000948 -0.000001363 -0.000000794 5 7 0.000004916 -0.000001399 0.000000151 6 7 0.000004616 -0.000003855 -0.000001076 7 7 0.000007898 -0.000003190 -0.000000423 8 7 -0.000001496 0.000001307 0.000000288 9 7 -0.000003682 -0.000007634 -0.000003389 10 6 0.000006342 -0.000004659 -0.000001148 11 6 0.000006639 -0.000001196 0.000000469 12 6 0.000003309 0.000000686 0.000000623 13 6 -0.000000008 0.000000723 0.000000307 14 6 -0.000001095 0.000003348 0.000001097 15 6 -0.000004241 0.000003495 0.000000865 16 6 -0.000000892 0.000003329 0.000001245 17 6 -0.000000299 0.000004193 0.000001609 18 6 -0.000001084 0.000001855 0.000000603 19 6 -0.000003284 -0.000005971 -0.000002766 20 6 -0.000001658 -0.000000233 -0.000000291 21 6 -0.000000888 0.000000038 -0.000000065 22 6 -0.000001425 -0.000001899 -0.000000862 23 6 -0.000002663 -0.000004101 -0.000001870 24 6 -0.000003448 -0.000004308 -0.000002065 25 6 -0.000003033 -0.000002359 -0.000001328 26 6 0.000000121 0.000000827 0.000000398 27 6 -0.000001344 -0.000000953 -0.000000486 28 6 -0.000001533 -0.000000746 -0.000000513 29 6 -0.000000104 0.000000965 0.000000394 30 6 0.000001357 0.000002769 0.000001291 31 6 0.000001410 0.000002720 0.000001148 32 1 0.000006787 -0.000006954 -0.000001943 33 1 0.000007031 0.000000982 0.000001165 34 1 -0.000001429 -0.000001322 -0.000000541 35 1 -0.000000110 0.000004887 0.000001895 36 1 0.000000153 0.000005082 0.000001980 37 1 0.000000222 0.000001635 0.000000678 38 1 -0.000000766 -0.000001685 -0.000000743 39 1 -0.000004546 -0.000005982 -0.000002876 40 1 -0.000003594 -0.000002572 -0.000001436 41 1 -0.000002397 -0.000002408 -0.000001201 42 1 -0.000000259 0.000001003 0.000000365 43 1 0.000002476 0.000004221 0.000001939 44 1 0.000004212 0.000002449 0.000001441 45 1 0.000003238 0.000000088 0.000000402 46 1 -0.000005207 0.000001793 0.000000114 47 1 -0.000005174 0.000005199 0.000001439 48 1 -0.000004417 0.000003581 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007898 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000047 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= -3.82D-11 DEPred=-1.97D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00235 0.00316 0.00353 0.00693 Eigenvalues --- 0.00846 0.01141 0.01351 0.01685 0.01774 Eigenvalues --- 0.01830 0.01895 0.01952 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02300 0.02314 0.02316 0.02327 0.02551 Eigenvalues --- 0.02603 0.02674 0.03390 0.03851 0.04726 Eigenvalues --- 0.04848 0.04976 0.05390 0.05456 0.05598 Eigenvalues --- 0.05697 0.05938 0.05976 0.06572 0.06977 Eigenvalues --- 0.07582 0.08350 0.08455 0.09609 0.12753 Eigenvalues --- 0.14948 0.15573 0.15846 0.15895 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16034 0.16078 0.16178 0.16484 0.17087 Eigenvalues --- 0.19218 0.19535 0.20902 0.22054 0.22251 Eigenvalues --- 0.22852 0.22893 0.23115 0.23638 0.24044 Eigenvalues --- 0.24239 0.24661 0.24967 0.25007 0.25050 Eigenvalues --- 0.25228 0.25697 0.25859 0.26438 0.26574 Eigenvalues --- 0.29558 0.30080 0.30533 0.31367 0.32641 Eigenvalues --- 0.33828 0.34171 0.34844 0.34954 0.34999 Eigenvalues --- 0.35074 0.35136 0.35390 0.35853 0.35950 Eigenvalues --- 0.35989 0.36010 0.36041 0.36076 0.36180 Eigenvalues --- 0.36415 0.36499 0.36642 0.37333 0.38545 Eigenvalues --- 0.39204 0.40269 0.41398 0.42454 0.42921 Eigenvalues --- 0.43280 0.43956 0.46126 0.46310 0.47006 Eigenvalues --- 0.47149 0.47344 0.47634 0.47971 0.48339 Eigenvalues --- 0.48844 0.49544 0.50736 0.52170 0.52875 Eigenvalues --- 0.53556 0.53945 0.54660 0.55811 0.60193 Eigenvalues --- 0.63697 0.67466 1.29191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.72895571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81212049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 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-0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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=-2.421479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103397 6.707354 2 9 0 -1.696994 11.031350 3.033326 3 9 0 2.321670 9.168293 -0.073683 4 8 0 1.177101 8.315073 4.493226 5 7 0 1.079513 11.286943 4.980475 6 7 0 2.365789 11.070331 5.323344 7 7 0 2.157540 13.025843 4.211448 8 7 0 -0.480710 7.326361 6.511800 9 7 0 3.577549 4.015341 12.028174 10 6 0 2.968096 12.140433 4.841965 11 6 0 0.976257 12.449063 4.316295 12 6 0 0.046944 10.313915 5.241101 13 6 0 0.063434 9.133608 4.239869 14 6 0 -1.258357 8.319589 4.396131 15 6 0 -1.263093 7.089973 3.487262 16 6 0 -1.428191 7.895643 5.824562 17 6 0 -2.170593 7.374854 8.072478 18 6 0 -0.877312 7.027771 7.795507 19 6 0 2.820988 4.525323 11.312754 20 6 0 0.069019 6.385150 8.712404 21 6 0 -0.209796 6.269713 10.078391 22 6 0 0.686036 5.658888 10.933818 23 6 0 1.889907 5.153192 10.432340 24 6 0 2.181803 5.265582 9.070275 25 6 0 1.276025 5.876153 8.223193 26 6 0 0.193140 9.629452 2.812232 27 6 0 1.221566 9.170866 1.995442 28 6 0 1.318244 9.627099 0.694054 29 6 0 0.425102 10.532920 0.153631 30 6 0 -0.603145 11.000372 0.960315 31 6 0 -0.697119 10.542557 2.259211 32 1 0 4.028957 12.289670 4.956875 33 1 0 0.036019 12.825314 3.949094 34 1 0 0.990441 7.853031 5.328554 35 1 0 -2.085187 8.975611 4.125585 36 1 0 -2.727391 7.232306 8.982241 37 1 0 -1.128359 6.670680 10.482276 38 1 0 0.463833 5.576355 11.987635 39 1 0 3.111390 4.873712 8.683873 40 1 0 1.495484 5.957912 7.169253 41 1 0 1.937455 8.463519 2.382124 42 1 0 0.535742 10.864245 -0.867924 43 1 0 -1.327367 11.713827 0.596302 44 1 0 -0.907517 10.831619 5.209941 45 1 0 0.199425 9.921294 6.243554 46 1 0 -0.412953 6.452166 3.721822 47 1 0 -2.178850 6.518886 3.627762 48 1 0 -1.198198 7.387813 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850268 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382849 3.400840 5.619266 3.013129 0.000000 6 N 6.202832 4.663895 5.722551 3.113442 1.348698 7 N 7.487725 4.497045 5.768013 4.819960 2.185708 8 N 2.551088 5.225521 7.390172 2.792943 4.523877 9 N 9.328286 12.567914 13.213065 9.001405 10.430073 10 C 7.365022 5.124872 5.780578 4.238238 2.077108 11 C 6.296686 3.286669 5.643181 4.142646 1.342506 12 C 3.966948 2.903499 5.893535 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752908 3.991087 5.463540 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243982 9.474006 4.990202 5.952151 18 C 2.538354 6.275260 8.760107 4.096684 5.467551 19 C 8.171469 11.458162 12.306804 7.973113 9.426027 20 C 3.975386 7.547045 9.487657 4.770106 6.243073 21 C 4.688070 8.632374 10.857011 6.107458 7.267988 22 C 6.059508 9.846824 11.668603 6.984102 8.201958 23 C 6.748948 10.107621 11.255398 6.765993 8.246361 24 C 6.284007 9.205102 9.942971 5.590903 7.361949 25 C 4.971932 7.896177 8.987197 4.457664 6.311140 26 C 5.204328 2.363643 3.615496 2.349790 2.869532 27 C 6.352256 3.613391 2.343398 2.640698 3.661746 28 C 7.503185 4.066421 1.344167 4.021821 4.602769 29 C 7.741325 3.611699 2.347519 4.931170 4.929019 30 C 6.834388 2.344108 3.602805 4.781377 4.367510 31 C 5.531731 1.355701 4.055130 3.669497 3.334038 32 H 8.284738 6.170084 6.161521 4.913804 3.115324 33 H 6.208104 2.657118 5.897519 4.684060 2.125844 34 H 4.137668 4.753113 5.717189 0.972676 3.452657 35 H 2.845103 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133305 10.547551 6.047206 6.851768 37 H 4.410328 8.650181 11.382840 6.624794 7.513614 38 H 6.752839 10.705409 12.721201 8.010960 9.060361 39 H 7.106810 9.641875 9.785800 5.757253 7.679402 40 H 4.915329 7.282690 7.965504 3.580320 5.776015 41 H 6.501106 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970892 5.888815 43 H 7.270613 2.557633 4.499343 5.745425 5.019589 44 H 3.696780 2.323967 6.411785 3.345493 2.051405 45 H 3.625331 3.890269 6.706594 2.568938 2.057892 46 H 4.223599 4.805384 5.409378 2.567831 5.214089 47 H 3.538151 4.576884 6.401151 3.903553 5.931368 48 H 4.648450 3.724711 4.678647 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688504 0.000000 9 N 9.807955 12.012776 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864168 0.000000 11 C 2.201330 1.318749 5.760649 11.720387 2.083028 12 C 2.440485 3.587388 3.289161 9.909670 3.468228 13 C 3.197757 4.419907 2.953626 9.960088 4.223811 14 C 4.643354 5.818186 2.463187 10.008027 5.714938 15 C 5.690627 6.889102 3.133023 10.287485 6.726465 16 C 4.972338 6.463634 1.301575 8.865606 6.189595 17 C 6.464754 8.097775 2.300819 7.744352 7.717064 18 C 5.742089 7.617918 1.376355 6.843682 7.046267 19 C 8.883544 11.096286 6.464997 1.159436 9.994130 20 C 6.221880 8.289712 2.455756 5.377742 7.517195 21 C 7.231185 9.255841 3.729674 4.819526 8.484368 22 C 7.973876 10.081052 4.867854 3.501386 9.183076 23 C 7.832039 10.037418 5.070811 2.586412 9.013119 24 C 6.911472 9.155896 4.228662 3.501482 8.109281 25 C 6.047826 8.245559 2.849226 4.820530 7.316899 26 C 3.619699 4.165591 4.409661 11.309556 4.257373 27 C 3.999018 4.543961 5.166956 11.523273 4.468936 28 C 4.960907 4.962654 6.509670 12.847512 5.122892 29 C 5.548064 5.067730 7.178359 13.907607 5.570583 30 C 5.277829 4.721628 6.658253 13.739227 5.396360 31 C 4.364500 4.257584 5.336222 12.502398 4.760003 32 H 2.094568 2.144718 6.883991 10.893647 1.077452 33 H 3.224338 2.147066 6.088757 12.467140 3.140598 34 H 3.498947 5.419228 1.960035 8.142844 4.746547 35 H 5.062970 5.866216 3.314875 10.914292 6.005412 36 H 7.352445 8.954781 3.340584 7.705767 8.583133 37 H 7.627620 9.513597 4.076033 5.620160 8.860714 38 H 8.843866 10.901036 5.825757 3.483337 10.020930 39 H 7.088523 9.347174 4.861746 3.484028 8.221072 40 H 5.504692 7.690421 2.492035 5.631846 6.768192 41 H 3.953443 4.920332 4.918829 10.748138 4.542327 42 H 6.459361 5.753499 8.246826 14.915409 6.336232 43 H 6.033110 5.189917 7.413488 14.629169 6.054639 44 H 3.283958 3.899511 3.763488 10.633239 4.107162 45 H 2.619199 4.195461 2.695963 8.930500 3.815045 46 H 5.622608 7.075337 2.924514 9.531930 6.711378 47 H 6.651646 7.841266 3.442872 10.486695 7.717974 48 H 5.879063 6.795459 4.132726 11.228106 6.760460 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867012 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477768 17 C 7.054018 4.644593 4.772104 3.903873 4.682832 18 C 6.703062 4.263565 4.238173 3.656467 4.325931 19 C 10.730290 8.835615 8.880658 8.881283 9.192142 20 C 7.544527 5.242673 5.249535 4.912656 5.438143 21 C 8.531872 6.310377 6.508831 6.131031 6.724971 22 C 9.485901 7.381378 7.567711 7.321294 7.829323 23 C 9.564021 7.548413 7.584616 7.508226 7.869348 24 C 8.698050 6.686244 6.540789 6.558146 6.809240 25 C 7.652246 5.486096 5.286611 5.199988 5.509040 26 C 3.290241 2.527700 1.516850 2.516212 3.004203 27 C 4.024067 3.636014 2.525889 3.554996 3.567797 28 C 4.604462 4.771117 3.793533 4.696151 4.571906 29 C 4.615534 5.106204 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406896 4.702362 31 C 3.265968 3.081814 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118613 6.635636 7.563227 33 H 1.077241 2.824274 3.703241 4.709226 5.898739 34 H 4.706207 2.637003 1.919493 2.478745 3.008493 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918499 5.584746 5.821834 4.936867 5.688517 37 H 8.708527 6.490333 6.815719 6.306897 7.008864 38 H 10.312427 8.254331 8.534766 8.253617 8.805092 39 H 9.001138 7.130170 6.869201 7.025204 7.145116 40 H 7.109431 4.979036 4.551604 4.566329 4.737971 41 H 4.533154 3.895093 2.722534 3.780232 3.653966 42 H 5.438918 6.153209 5.413662 6.115909 6.037267 43 H 4.436846 5.042087 4.676264 5.095519 5.453605 44 H 2.638813 1.086271 2.183353 2.663770 4.134486 45 H 3.272218 1.087342 2.157242 2.846674 4.213369 46 H 6.184341 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191982 5.722556 10.257514 6.734458 27 C 4.827998 7.187682 6.529847 10.533353 7.362483 28 C 6.071488 8.466743 7.874492 11.876159 8.738692 29 C 6.522990 8.911743 8.507681 12.897966 9.517531 30 C 5.829318 8.135363 7.910536 12.681637 9.046930 31 C 4.500261 6.782296 6.560241 11.425884 7.714577 32 H 7.059803 8.502753 7.734138 10.106506 8.040426 33 H 5.473843 7.181849 7.017163 11.439816 8.010363 34 H 2.469335 4.213063 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598755 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851446 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919762 42 H 7.580172 9.971504 9.579682 13.920245 10.585972 43 H 6.474828 8.685098 8.601757 13.554548 9.808965 44 H 3.044474 4.662478 4.599492 9.534959 5.743862 45 H 2.632100 3.930179 3.455488 7.854036 4.314689 46 H 2.745150 4.782139 4.140273 8.473095 5.014249 47 H 2.699051 4.526394 4.395801 9.382525 5.560969 48 H 3.427902 5.713551 5.374892 10.150504 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053645 8.998998 7.884240 6.673709 27 C 8.706294 9.618490 9.368545 8.137971 7.045778 28 C 10.083289 10.999961 10.732048 9.483124 8.411856 29 C 10.820300 11.833711 11.693545 10.504161 9.355607 30 C 10.279745 11.387018 11.407194 10.315774 9.085059 31 C 8.923802 10.050480 10.126105 9.084341 7.825452 32 H 8.968658 9.532378 9.245840 8.346846 7.705885 33 H 8.978007 10.028288 10.214247 9.379788 8.252053 34 H 5.148632 6.027098 5.843526 4.702628 3.516893 35 H 6.802564 8.064265 8.377794 7.511423 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285891 9.086444 8.704396 7.417403 6.422619 42 H 11.894846 12.899591 12.733651 11.524858 10.396033 43 H 10.990784 12.148263 12.253180 11.211706 9.951158 44 H 6.708174 7.877774 8.206313 7.444921 6.197112 45 H 5.311071 6.356373 6.567987 5.796191 4.630465 46 H 6.362431 7.338252 7.212596 6.061904 4.842187 47 H 6.749064 7.894657 8.045010 7.085690 5.785088 48 H 7.780554 8.868227 8.852724 7.736819 6.467276 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137095 5.135998 5.710420 6.256604 6.252291 33 H 3.395685 4.310135 4.740039 4.451067 3.559739 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234973 8.256370 9.528707 9.938644 9.113838 37 H 8.326480 9.154203 10.513590 11.136025 10.473290 38 H 10.034385 10.646060 12.028446 12.830147 12.335322 39 H 8.099964 8.171419 9.468225 10.583375 10.535040 40 H 5.844650 6.096427 7.444632 8.443658 8.269314 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433325 5.668796 6.124719 5.451709 46 H 3.360037 3.611561 4.716421 5.485151 5.324309 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715382 0.000000 33 H 2.933288 4.152841 0.000000 34 H 4.416138 5.390222 5.247612 0.000000 35 H 2.804533 7.004055 4.398964 3.488095 0.000000 36 H 7.763949 9.350334 8.015657 5.249477 5.199870 37 H 9.099241 9.418122 9.050843 5.696325 6.829037 38 H 10.984225 10.354240 10.832754 7.057189 8.936681 39 H 9.376397 8.350381 9.752129 4.963158 8.037909 40 H 7.066469 7.169676 7.724032 2.689743 5.584947 41 H 3.358345 5.063907 5.009602 3.154518 4.414017 42 H 3.376744 6.939933 5.224862 6.904383 5.947381 43 H 2.129402 6.930830 3.786217 6.532395 4.530778 44 H 2.972312 5.153517 2.540633 3.533879 2.451021 45 H 4.130950 4.682954 3.704670 2.395963 3.255697 46 H 4.353306 7.438573 6.392984 2.552160 3.054041 47 H 4.500931 8.579356 6.691781 3.836279 2.508405 48 H 3.199532 7.594370 5.775825 3.651993 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844543 10.137707 7.346896 5.421255 42 H 10.993852 12.214019 13.900804 11.565349 9.465169 43 H 9.610831 11.099793 13.062902 11.484709 9.181651 44 H 5.522431 6.720097 8.685363 7.982260 5.776361 45 H 4.826730 5.504205 7.207140 6.317656 4.271426 46 H 5.799763 6.801712 8.358197 6.287644 3.971296 47 H 5.429577 6.936204 8.818140 7.500500 5.133963 48 H 6.718146 8.072201 9.856835 7.990653 5.625358 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478447 7.181600 6.118473 1.767023 0.000000 46 H 3.371164 6.436788 6.187900 4.651742 4.332318 47 H 4.719870 6.816330 6.074717 4.766471 4.906621 48 H 3.315582 5.103890 4.705186 4.427658 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841005063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442474266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000008 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 95. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000128 0.000005935 0.000002292 2 9 0.000002930 0.000004454 0.000002072 3 9 -0.000002925 -0.000002553 -0.000001337 4 8 -0.000001169 -0.000001418 -0.000000507 5 7 0.000004816 -0.000001217 0.000000023 6 7 0.000004930 -0.000003887 -0.000000804 7 7 0.000007402 -0.000003222 -0.000000258 8 7 -0.000001536 0.000001347 0.000000405 9 7 -0.000003717 -0.000007619 -0.000003442 10 6 0.000006474 -0.000005016 -0.000001247 11 6 0.000006651 -0.000000868 0.000000151 12 6 0.000003180 0.000000493 0.000000592 13 6 0.000000380 0.000000947 0.000000337 14 6 -0.000001145 0.000003279 0.000001197 15 6 -0.000004221 0.000003454 0.000000896 16 6 -0.000001020 0.000003179 0.000001142 17 6 -0.000000146 0.000004226 0.000001637 18 6 -0.000001137 0.000001699 0.000000563 19 6 -0.000003213 -0.000006057 -0.000002645 20 6 -0.000001673 -0.000000159 -0.000000277 21 6 -0.000000798 -0.000000008 -0.000000102 22 6 -0.000001387 -0.000001809 -0.000000931 23 6 -0.000002779 -0.000004014 -0.000001923 24 6 -0.000003624 -0.000004295 -0.000002172 25 6 -0.000002916 -0.000002443 -0.000001233 26 6 0.000000164 0.000000851 0.000000272 27 6 -0.000001348 -0.000000942 -0.000000501 28 6 -0.000001456 -0.000000847 -0.000000495 29 6 -0.000000091 0.000000992 0.000000339 30 6 0.000001357 0.000002767 0.000001263 31 6 0.000001520 0.000002605 0.000001183 32 1 0.000006820 -0.000006911 -0.000001901 33 1 0.000007144 0.000000863 0.000001193 34 1 -0.000001355 -0.000001137 -0.000000750 35 1 -0.000000150 0.000004908 0.000001915 36 1 0.000000179 0.000005055 0.000002030 37 1 0.000000203 0.000001736 0.000000700 38 1 -0.000000738 -0.000001668 -0.000000739 39 1 -0.000004548 -0.000006021 -0.000002869 40 1 -0.000003625 -0.000002613 -0.000001413 41 1 -0.000002427 -0.000002339 -0.000001204 42 1 -0.000000249 0.000001001 0.000000368 43 1 0.000002427 0.000004250 0.000001935 44 1 0.000004236 0.000002397 0.000001443 45 1 0.000003294 0.000000059 0.000000382 46 1 -0.000005261 0.000001819 0.000000095 47 1 -0.000005182 0.000005190 0.000001432 48 1 -0.000004398 0.000003561 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007619 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000049 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= 4.55D-11 DEPred=-2.42D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00237 0.00287 0.00349 0.00700 Eigenvalues --- 0.00843 0.01137 0.01346 0.01686 0.01773 Eigenvalues --- 0.01829 0.01892 0.01952 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02300 0.02314 0.02316 0.02328 0.02541 Eigenvalues --- 0.02603 0.02670 0.03389 0.03834 0.04725 Eigenvalues --- 0.04847 0.04986 0.05394 0.05453 0.05597 Eigenvalues --- 0.05696 0.05935 0.05977 0.06563 0.06963 Eigenvalues --- 0.07568 0.08326 0.08451 0.09607 0.12740 Eigenvalues --- 0.14897 0.15562 0.15825 0.15897 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16034 0.16076 0.16179 0.16469 0.17098 Eigenvalues --- 0.19220 0.19525 0.20915 0.22055 0.22274 Eigenvalues --- 0.22835 0.22910 0.23109 0.23642 0.24053 Eigenvalues --- 0.24248 0.24668 0.24967 0.25006 0.25072 Eigenvalues --- 0.25232 0.25707 0.25844 0.26436 0.26544 Eigenvalues --- 0.29523 0.30068 0.30526 0.31355 0.32628 Eigenvalues --- 0.33807 0.34180 0.34838 0.34949 0.34996 Eigenvalues --- 0.35069 0.35129 0.35386 0.35851 0.35950 Eigenvalues --- 0.35989 0.36011 0.36042 0.36071 0.36176 Eigenvalues --- 0.36418 0.36499 0.36649 0.37340 0.38562 Eigenvalues --- 0.39199 0.40262 0.41388 0.42462 0.42918 Eigenvalues --- 0.43262 0.43922 0.46124 0.46304 0.46981 Eigenvalues --- 0.47114 0.47338 0.47635 0.47977 0.48333 Eigenvalues --- 0.48845 0.49521 0.50733 0.52166 0.52884 Eigenvalues --- 0.53536 0.53933 0.54639 0.55840 0.60208 Eigenvalues --- 0.63701 0.67508 1.29174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.43537203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13334968D-03 Quartic linear search produced a step of -0.84853. Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 0.00000 2.61184 R48 2.62294 0.00000 -0.00000 0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 -0.00000 0.00000 -0.00000 2.12752 A5 2.23728 -0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A8 1.95799 0.00000 -0.00000 0.00000 -0.00000 1.95799 A9 2.01145 0.00000 -0.00000 0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 -0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 0.00000 1.86748 A24 1.90079 -0.00000 -0.00000 0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 -0.00000 0.00000 1.91850 A34 1.92607 0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 0.00000 2.10515 A44 2.24848 -0.00000 -0.00000 0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08567 0.00000 -0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 -0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 0.00000 0.00000 2.11557 A49 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 0.00000 2.07559 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 0.00000 2.07602 A54 2.08991 -0.00000 -0.00000 0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A56 2.09348 -0.00000 -0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 -0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 0.00000 2.09453 A60 2.08969 0.00000 -0.00000 0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 -0.00000 0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 0.00000 2.10006 A63 2.10832 -0.00000 -0.00000 0.00000 -0.00000 2.10832 A64 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 -0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09047 -0.00000 -0.00000 0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 0.00000 2.06831 A73 2.07461 -0.00000 -0.00000 0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 -0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 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-0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000041 0.000004 NO Predicted change in Energy=-2.454559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103434 6.707365 2 9 0 -1.697011 11.031334 3.033306 3 9 0 2.321689 9.168302 -0.073670 4 8 0 1.177107 8.315098 4.493239 5 7 0 1.079490 11.286959 4.980483 6 7 0 2.365758 11.070364 5.323394 7 7 0 2.157527 13.025852 4.211453 8 7 0 -0.480710 7.326353 6.511796 9 7 0 3.577540 4.015292 12.028149 10 6 0 2.968071 12.140461 4.842012 11 6 0 0.976245 12.449065 4.316276 12 6 0 0.046922 10.313928 5.241097 13 6 0 0.063431 9.133617 4.239871 14 6 0 -1.258351 8.319584 4.396129 15 6 0 -1.263067 7.089962 3.487268 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170577 7.374890 8.072489 18 6 0 -0.877304 7.027782 7.795509 19 6 0 2.820982 4.525286 11.312734 20 6 0 0.069023 6.385150 8.712401 21 6 0 -0.209763 6.269763 10.078398 22 6 0 0.686066 5.658925 10.933819 23 6 0 1.889905 5.153168 10.432326 24 6 0 2.181772 5.265510 9.070251 25 6 0 1.275998 5.876092 8.223174 26 6 0 0.193140 9.629455 2.812231 27 6 0 1.221575 9.170876 1.995449 28 6 0 1.318255 9.627102 0.694059 29 6 0 0.425106 10.532909 0.153625 30 6 0 -0.603151 11.000355 0.960302 31 6 0 -0.697126 10.542546 2.259199 32 1 0 4.028927 12.289709 4.956952 33 1 0 0.036015 12.825301 3.949040 34 1 0 0.990443 7.853048 5.328562 35 1 0 -2.085188 8.975594 4.125573 36 1 0 -2.727369 7.232356 8.982259 37 1 0 -1.128300 6.670779 10.482293 38 1 0 0.463886 5.576431 11.987644 39 1 0 3.111335 4.873592 8.683838 40 1 0 1.495434 5.957815 7.169226 41 1 0 1.937470 8.463539 2.382139 42 1 0 0.535747 10.864229 -0.867931 43 1 0 -1.327379 11.713799 0.596280 44 1 0 -0.907542 10.831627 5.209924 45 1 0 0.199393 9.921310 6.243553 46 1 0 -0.412923 6.452164 3.721842 47 1 0 -2.178819 6.518867 3.627763 48 1 0 -1.198162 7.387795 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850252 0.000000 3 F 8.626148 5.410559 0.000000 4 O 4.646701 4.215435 4.784839 0.000000 5 N 5.382810 3.400853 5.619273 3.013120 0.000000 6 N 6.202782 4.663917 5.722594 3.113445 1.348698 7 N 7.487689 4.497066 5.768009 4.819941 2.185708 8 N 2.551088 5.225530 7.390168 2.792945 4.523886 9 N 9.328286 12.567933 13.213050 9.001404 10.430100 10 C 7.364975 5.124898 5.780612 4.238231 2.077108 11 C 6.296656 3.286681 5.643160 4.142626 1.342506 12 C 3.966911 2.903501 5.893537 2.414939 1.442534 13 C 3.993449 2.855921 4.869042 1.405149 2.493544 14 C 2.844707 3.066479 5.789311 2.437398 3.822602 15 C 3.752931 3.991090 5.463539 2.909876 5.033095 16 C 1.731084 4.206652 7.104250 2.955658 4.301386 17 C 1.711817 6.243974 9.474001 4.990191 5.952119 18 C 2.538353 6.275263 8.760101 4.096679 5.467541 19 C 8.171468 11.458179 12.306791 7.973113 9.426050 20 C 3.975386 7.547053 9.487649 4.770102 6.243075 21 C 4.688072 8.632368 10.856991 6.107438 7.267955 22 C 6.059509 9.846824 11.668582 6.984086 8.201936 23 C 6.748947 10.107635 11.255385 6.765991 8.246378 24 C 6.284005 9.205128 9.942970 5.590919 7.362002 25 C 4.971930 7.896203 8.987199 4.457684 6.311191 26 C 5.204318 2.363644 3.615496 2.349790 2.869538 27 C 6.352250 3.613391 2.343398 2.640698 3.661751 28 C 7.503181 4.066421 1.344167 4.021821 4.602778 29 C 7.741319 3.611699 2.347519 4.931170 4.929033 30 C 6.834379 2.344107 3.602805 4.781377 4.367525 31 C 5.531719 1.355701 4.055130 3.669497 3.334052 32 H 8.284687 6.170113 6.161574 4.913801 3.115324 33 H 6.208085 2.657117 5.897469 4.684034 2.125844 34 H 4.137657 4.753116 5.717186 0.972676 3.452656 35 H 2.845103 2.360041 6.090267 3.348731 4.011043 36 H 2.442264 7.133295 10.547546 6.047195 6.851729 37 H 4.410330 8.650161 11.382812 6.624761 7.513546 38 H 6.752841 10.705401 12.721174 8.010936 9.060321 39 H 7.106807 9.641913 9.785807 5.757284 7.679486 40 H 4.915324 7.282728 7.965518 3.580366 5.776104 41 H 6.501101 4.497448 2.583663 2.248761 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888829 43 H 7.270603 2.557632 4.499343 5.745425 5.019606 44 H 3.696748 2.323964 6.411782 3.345492 2.051406 45 H 3.625281 3.890268 6.706599 2.568938 2.057890 46 H 4.223617 4.805389 5.409383 2.567833 5.214088 47 H 3.538189 4.576885 6.401147 3.903554 5.931368 48 H 4.648473 3.724717 4.678640 3.272329 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688510 0.000000 9 N 9.807965 12.012800 7.606751 0.000000 10 C 1.318946 1.355915 6.152878 10.864179 0.000000 11 C 2.201330 1.318749 5.760660 11.720420 2.083028 12 C 2.440485 3.587388 3.289176 9.909700 3.468228 13 C 3.197768 4.419902 2.953631 9.960095 4.223815 14 C 4.643359 5.818186 2.463185 10.008022 5.714942 15 C 5.690635 6.889100 3.133007 10.287454 6.726470 16 C 4.972326 6.463628 1.301575 8.865604 6.189584 17 C 6.464703 8.097744 2.300820 7.744352 7.717017 18 C 5.742062 7.617907 1.376355 6.843681 7.046243 19 C 8.883550 11.096306 6.464995 1.159436 9.994137 20 C 6.221863 8.289710 2.455755 5.377741 7.517179 21 C 7.231123 9.255801 3.729671 4.819526 8.484307 22 C 7.973826 10.081023 4.867851 3.501387 9.183026 23 C 7.832038 10.037432 5.070809 2.586412 9.013119 24 C 6.911520 9.155950 4.228661 3.501482 8.109329 25 C 6.047872 8.245609 2.849226 4.820530 7.316945 26 C 3.619728 4.165591 4.409664 11.309559 4.257394 27 C 3.999054 4.543955 5.166955 11.523267 4.468961 28 C 4.960949 4.962655 6.509668 12.847505 5.122928 29 C 5.548108 5.067742 7.178359 13.907606 5.570626 30 C 5.277869 4.721648 6.658256 13.739233 5.396401 31 C 4.364532 4.257599 5.336226 12.502408 4.760034 32 H 2.094568 2.144718 6.883986 10.893647 1.077452 33 H 3.224338 2.147066 6.088772 12.467183 3.140598 34 H 3.498948 5.419218 1.960036 8.142844 4.746541 35 H 5.062979 5.866225 3.314877 10.914293 6.005422 36 H 7.352383 8.954741 3.340584 7.705766 8.583075 37 H 7.627518 9.513519 4.076028 5.620161 8.860612 38 H 8.843791 10.900984 5.825753 3.483337 10.020853 39 H 7.088613 9.347263 4.861747 3.484027 8.221164 40 H 5.504790 7.690509 2.492038 5.631847 6.768286 41 H 3.953473 4.920317 4.918826 10.748127 4.542342 42 H 6.459407 5.753514 8.246825 14.915406 6.336278 43 H 6.033148 5.189944 7.413492 14.629178 6.054682 44 H 3.283955 3.899515 3.763509 10.633277 4.107162 45 H 2.619189 4.195461 2.695978 8.930536 3.815039 46 H 5.622615 7.075331 2.924490 9.531887 6.711380 47 H 6.651652 7.841266 3.442856 10.486661 7.717979 48 H 5.879077 6.795457 4.132711 11.228071 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550007 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477767 17 C 7.053997 4.644570 4.772094 3.903874 4.682842 18 C 6.703060 4.263563 4.238171 3.656465 4.325924 19 C 10.730320 8.835642 8.880665 8.881278 9.192113 20 C 7.544536 5.242684 5.249536 4.912653 5.438128 21 C 8.531848 6.310359 6.508817 6.131026 6.724965 22 C 9.485889 7.381371 7.567702 7.321288 7.829311 23 C 9.564045 7.548436 7.584622 7.508221 7.869322 24 C 8.698106 6.686294 6.540810 6.558143 6.809202 25 C 7.652298 5.486146 5.286633 5.199986 5.509004 26 C 3.290229 2.527701 1.516850 2.516212 3.004204 27 C 4.024047 3.636016 2.525889 3.554996 3.567796 28 C 4.604444 4.771119 3.793533 4.696150 4.571905 29 C 4.615525 5.106207 4.334308 5.072640 5.081042 30 C 3.981936 4.383946 3.832051 4.406896 4.702364 31 C 3.265969 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118620 6.635641 7.563236 33 H 1.077241 2.824274 3.703223 4.709221 5.898725 34 H 4.706198 2.637008 1.919494 2.478742 3.008482 35 H 4.633977 2.753439 2.157453 1.089591 2.153817 36 H 7.918472 5.584717 5.821822 4.936868 5.688531 37 H 8.708471 6.490287 6.815691 6.306891 7.008870 38 H 10.312396 8.254310 8.534749 8.253611 8.805086 39 H 9.001222 7.130241 6.869234 7.025202 7.145069 40 H 7.109515 4.979115 4.551645 4.566328 4.737921 41 H 4.533129 3.895093 2.722534 3.780231 3.653965 42 H 5.438911 6.153211 5.413662 6.115909 6.037267 43 H 4.436853 5.042089 4.676264 5.095519 5.453606 44 H 2.638819 1.086271 2.183353 2.663774 4.134489 45 H 3.272222 1.087342 2.157241 2.846669 4.213363 46 H 6.184332 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818616 4.236243 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734458 27 C 4.827997 7.187675 6.529843 10.533348 7.362478 28 C 6.071486 8.466737 7.874487 11.876152 8.738686 29 C 6.522989 8.911737 8.507678 12.897964 9.517528 30 C 5.829317 8.135357 7.910535 12.681643 9.046932 31 C 4.500261 6.782289 6.560241 11.425892 7.714579 32 H 7.059790 8.502698 7.734106 10.106502 8.040401 33 H 5.473845 7.181842 7.017172 11.439855 8.010383 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847723 7.102203 6.268088 9.800304 6.919754 42 H 7.580171 9.971499 9.579679 13.920241 10.585969 43 H 6.474828 8.685092 8.601757 13.554557 9.808968 44 H 3.044477 4.662464 4.599500 9.534995 5.743882 45 H 2.632089 3.930143 3.455482 7.854070 4.314700 46 H 2.745146 4.782144 4.140260 8.473054 5.014224 47 H 2.699054 4.526416 4.395799 9.382493 5.560955 48 H 3.427902 5.713561 5.374886 10.150471 6.474968 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015425 9.053634 8.999000 7.884256 6.673726 27 C 8.706276 9.618474 9.368540 8.137978 7.045787 28 C 10.083272 10.999945 10.732042 9.483129 8.411863 29 C 10.820286 11.833698 11.693543 10.504170 9.355618 30 C 10.279734 11.387010 11.407198 10.315790 9.085074 31 C 8.923792 10.050473 10.126111 9.084360 7.825471 32 H 8.968582 9.532312 9.245829 8.346891 7.705927 33 H 8.978001 10.028292 10.214281 9.379846 8.252107 34 H 5.148614 6.027083 5.843526 4.702644 3.516913 35 H 6.802563 8.064264 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267346 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086424 8.704385 7.417406 6.422625 42 H 11.894832 12.899578 12.733648 11.524866 10.396041 43 H 10.990775 12.148258 12.253187 11.211724 9.951176 44 H 6.708169 7.877780 8.206344 7.444975 6.197164 45 H 5.311049 6.356365 6.568016 5.796251 4.630525 46 H 6.362416 7.338230 7.212559 6.061853 4.842138 47 H 6.749069 7.894652 8.044982 7.085643 5.785043 48 H 7.780546 8.868212 8.852695 7.736780 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137124 5.136034 5.710471 6.256662 6.252343 33 H 3.395652 4.310092 4.739992 4.451025 3.559708 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234964 8.256363 9.528701 9.938638 9.113831 37 H 8.326453 9.154175 10.513563 11.136001 10.473268 38 H 10.034367 10.646037 12.028423 12.830128 12.335307 39 H 8.099991 8.171437 9.468240 10.583394 10.535067 40 H 5.844682 6.096452 7.444652 8.443681 8.269341 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433327 5.668800 6.124722 5.451711 46 H 3.360042 3.611566 4.716426 5.485157 5.324315 47 H 3.995878 4.610887 5.522433 5.912917 5.448102 48 H 2.664134 3.038780 3.795155 4.214829 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715420 0.000000 33 H 2.933262 4.152841 0.000000 34 H 4.416138 5.390217 5.247601 0.000000 35 H 2.804533 7.004067 4.398967 3.488094 0.000000 36 H 7.763941 9.350265 8.015648 5.249465 5.199872 37 H 9.099218 9.418002 9.050810 5.696296 6.829034 38 H 10.984211 10.354142 10.832744 7.057169 8.936680 39 H 9.376428 8.350476 9.752208 4.963186 8.037913 40 H 7.066501 7.169772 7.724109 2.689790 5.584950 41 H 3.358345 5.063934 5.009558 3.154515 4.414016 42 H 3.376745 6.939997 5.224820 6.904382 5.947380 43 H 2.129402 6.930883 3.786195 6.532395 4.530778 44 H 2.972309 5.153516 2.540642 3.533887 2.451026 45 H 4.130951 4.682946 3.704678 2.395971 3.255692 46 H 4.353312 7.438579 6.392968 2.552148 3.054041 47 H 4.500930 8.579363 6.691772 3.836271 2.508404 48 H 3.199534 7.594386 5.775806 3.651979 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844514 10.137681 7.346910 5.421277 42 H 10.993847 12.213995 13.900784 11.565365 9.465189 43 H 9.610824 11.099772 13.062890 11.484738 9.181679 44 H 5.522412 6.720065 8.685355 7.982332 5.776435 45 H 4.826689 5.504148 7.207116 6.317741 4.271520 46 H 5.799771 6.801710 8.358181 6.287581 3.971229 47 H 5.429605 6.936228 8.818146 7.500437 5.133895 48 H 6.718161 8.072203 9.856826 7.990604 5.625311 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371168 6.436794 6.187905 4.651745 4.332312 47 H 4.719869 6.816327 6.074715 4.766475 4.906615 48 H 3.315574 5.103889 4.705189 4.427661 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840657174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442126397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000003 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000007 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3089 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000086 0.000005821 0.000002272 2 9 0.000002960 0.000004414 0.000002065 3 9 -0.000002924 -0.000002559 -0.000001314 4 8 -0.000001138 -0.000001411 -0.000000642 5 7 0.000005029 -0.000001292 0.000000035 6 7 0.000004834 -0.000003866 -0.000000934 7 7 0.000007568 -0.000003164 -0.000000302 8 7 -0.000001506 0.000001359 0.000000395 9 7 -0.000003697 -0.000007624 -0.000003400 10 6 0.000006407 -0.000005010 -0.000001229 11 6 0.000006540 -0.000000871 0.000000338 12 6 0.000003206 0.000000558 0.000000607 13 6 0.000000333 0.000000743 0.000000385 14 6 -0.000001174 0.000003272 0.000001149 15 6 -0.000004237 0.000003417 0.000000855 16 6 -0.000000946 0.000003282 0.000001187 17 6 -0.000000168 0.000004236 0.000001640 18 6 -0.000001123 0.000001749 0.000000534 19 6 -0.000003248 -0.000006019 -0.000002725 20 6 -0.000001644 -0.000000184 -0.000000289 21 6 -0.000000868 -0.000000043 -0.000000102 22 6 -0.000001372 -0.000001859 -0.000000888 23 6 -0.000002739 -0.000004042 -0.000001922 24 6 -0.000003536 -0.000004307 -0.000002097 25 6 -0.000002953 -0.000002337 -0.000001244 26 6 0.000000166 0.000000861 0.000000347 27 6 -0.000001317 -0.000000931 -0.000000568 28 6 -0.000001446 -0.000000832 -0.000000503 29 6 -0.000000110 0.000000972 0.000000386 30 6 0.000001393 0.000002773 0.000001196 31 6 0.000001436 0.000002688 0.000001217 32 1 0.000006803 -0.000006928 -0.000001918 33 1 0.000007084 0.000000895 0.000001177 34 1 -0.000001356 -0.000001184 -0.000000638 35 1 -0.000000116 0.000004960 0.000001919 36 1 0.000000162 0.000005079 0.000002009 37 1 0.000000191 0.000001672 0.000000683 38 1 -0.000000757 -0.000001691 -0.000000751 39 1 -0.000004553 -0.000005987 -0.000002866 40 1 -0.000003614 -0.000002589 -0.000001422 41 1 -0.000002418 -0.000002376 -0.000001206 42 1 -0.000000260 0.000001007 0.000000374 43 1 0.000002450 0.000004242 0.000001939 44 1 0.000004210 0.000002391 0.000001408 45 1 0.000003240 0.000000113 0.000000414 46 1 -0.000005261 0.000001825 0.000000089 47 1 -0.000005188 0.000005186 0.000001442 48 1 -0.000004428 0.000003588 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007624 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000030 Search for a local minimum. Step number 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= -5.46D-11 DEPred=-2.45D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00317 0.00359 0.00694 Eigenvalues --- 0.00845 0.01142 0.01346 0.01686 0.01775 Eigenvalues --- 0.01831 0.01895 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02300 0.02314 0.02317 0.02327 0.02553 Eigenvalues --- 0.02609 0.02675 0.03387 0.03857 0.04727 Eigenvalues --- 0.04849 0.04983 0.05391 0.05457 0.05598 Eigenvalues --- 0.05697 0.05955 0.05979 0.06576 0.07002 Eigenvalues --- 0.07580 0.08352 0.08456 0.09613 0.12756 Eigenvalues --- 0.14951 0.15581 0.15853 0.15895 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16035 0.16079 0.16179 0.16492 0.17101 Eigenvalues --- 0.19227 0.19533 0.20922 0.22054 0.22257 Eigenvalues --- 0.22858 0.22900 0.23117 0.23638 0.24047 Eigenvalues --- 0.24243 0.24665 0.24967 0.25007 0.25056 Eigenvalues --- 0.25231 0.25696 0.25859 0.26439 0.26596 Eigenvalues --- 0.29572 0.30068 0.30541 0.31386 0.32636 Eigenvalues --- 0.33821 0.34160 0.34843 0.34954 0.34998 Eigenvalues --- 0.35073 0.35134 0.35387 0.35853 0.35950 Eigenvalues --- 0.35989 0.36010 0.36042 0.36075 0.36181 Eigenvalues --- 0.36416 0.36500 0.36647 0.37346 0.38548 Eigenvalues --- 0.39210 0.40290 0.41392 0.42459 0.42920 Eigenvalues --- 0.43284 0.43962 0.46125 0.46299 0.47006 Eigenvalues --- 0.47140 0.47340 0.47635 0.47975 0.48341 Eigenvalues --- 0.48844 0.49561 0.50748 0.52162 0.52899 Eigenvalues --- 0.53580 0.53925 0.54641 0.55814 0.60196 Eigenvalues --- 0.63704 0.67461 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.95488173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48850 0.51150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 -0.00000 0.00000 -0.00000 3.23487 R3 2.56190 0.00000 -0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 0.00000 -0.00000 2.05478 R21 2.94832 0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 0.00000 2.83395 R25 2.05903 0.00000 -0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.731650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902688 8.103417 6.707359 2 9 0 -1.697002 11.031340 3.033317 3 9 0 2.321683 9.168301 -0.073676 4 8 0 1.177105 8.315083 4.493232 5 7 0 1.079500 11.286951 4.980478 6 7 0 2.365774 11.070348 5.323362 7 7 0 2.157524 13.025853 4.211452 8 7 0 -0.480709 7.326355 6.511797 9 7 0 3.577541 4.015313 12.028163 10 6 0 2.968079 12.140451 4.841982 11 6 0 0.976243 12.449066 4.316289 12 6 0 0.046934 10.313919 5.241100 13 6 0 0.063435 9.133611 4.239870 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263080 7.089966 3.487264 16 6 0 -1.428188 7.895642 5.824561 17 6 0 -2.170583 7.374875 8.072484 18 6 0 -0.877307 7.027777 7.795508 19 6 0 2.820983 4.525302 11.312745 20 6 0 0.069022 6.385151 8.712402 21 6 0 -0.209777 6.269745 10.078395 22 6 0 0.686053 5.658913 10.933820 23 6 0 1.889905 5.153179 10.432334 24 6 0 2.181784 5.265538 9.070263 25 6 0 1.276009 5.876116 8.223183 26 6 0 0.193142 9.629453 2.812231 27 6 0 1.221573 9.170872 1.995445 28 6 0 1.318252 9.627103 0.694057 29 6 0 0.425106 10.532917 0.153629 30 6 0 -0.603145 11.000365 0.960310 31 6 0 -0.697121 10.542551 2.259206 32 1 0 4.028938 12.289695 4.956903 33 1 0 0.036008 12.825309 3.949077 34 1 0 0.990443 7.853038 5.328557 35 1 0 -2.085186 8.975601 4.125578 36 1 0 -2.727377 7.232336 8.982251 37 1 0 -1.128324 6.670742 10.482286 38 1 0 0.463863 5.576404 11.987642 39 1 0 3.111356 4.873639 8.683855 40 1 0 1.495454 5.957852 7.169238 41 1 0 1.937465 8.463530 2.382131 42 1 0 0.535747 10.864241 -0.867926 43 1 0 -1.327371 11.713815 0.596293 44 1 0 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6.243975 9.474004 4.990196 5.952132 18 C 2.538353 6.275260 8.760105 4.096681 5.467545 19 C 8.171468 11.458170 12.306801 7.973114 9.426042 20 C 3.975386 7.547048 9.487655 4.770104 6.243073 21 C 4.688071 8.632367 10.857001 6.107446 7.267967 22 C 6.059508 9.846821 11.668593 6.984093 8.201944 23 C 6.748947 10.107627 11.255394 6.765993 8.246371 24 C 6.284005 9.205116 9.942975 5.590914 7.361982 25 C 4.971931 7.896191 8.987202 4.457676 6.311171 26 C 5.204322 2.363644 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640699 3.661748 28 C 7.503183 4.066421 1.344167 4.021822 4.602772 29 C 7.741322 3.611699 2.347519 4.931171 4.929023 30 C 6.834382 2.344107 3.602805 4.781377 4.367514 31 C 5.531724 1.355701 4.055130 3.669497 3.334042 32 H 8.284712 6.170091 6.161538 4.913805 3.115324 33 H 6.208085 2.657115 5.897504 4.684052 2.125844 34 H 4.137663 4.753114 5.717189 0.972676 3.452658 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133297 10.547549 6.047200 6.851744 37 H 4.410329 8.650165 11.382824 6.624774 7.513571 38 H 6.752840 10.705400 12.721187 8.010946 9.060336 39 H 7.106808 9.641897 9.785809 5.757273 7.679454 40 H 4.915327 7.282713 7.965516 3.580348 5.776070 41 H 6.501104 4.497448 2.583663 2.248762 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888819 43 H 7.270607 2.557632 4.499343 5.745425 5.019593 44 H 3.696757 2.323967 6.411786 3.345492 2.051405 45 H 3.625306 3.890270 6.706595 2.568936 2.057891 46 H 4.223609 4.805387 5.409384 2.567834 5.214090 47 H 3.538172 4.576884 6.401152 3.903554 5.931368 48 H 4.648462 3.724715 4.678646 3.272332 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851014 6.688508 0.000000 9 N 9.807969 12.012795 7.606753 0.000000 10 C 1.318946 1.355915 6.152881 10.864184 0.000000 11 C 2.201330 1.318749 5.760654 11.720407 2.083028 12 C 2.440485 3.587388 3.289167 9.909684 3.468228 13 C 3.197761 4.419906 2.953629 9.960092 4.223812 14 C 4.643356 5.818185 2.463186 10.008025 5.714939 15 C 5.690631 6.889102 3.133015 10.287470 6.726468 16 C 4.972334 6.463630 1.301575 8.865605 6.189591 17 C 6.464730 8.097755 2.300820 7.744351 7.717040 18 C 5.742078 7.617912 1.376355 6.843681 7.046258 19 C 8.883556 11.096302 6.464996 1.159436 9.994143 20 C 6.221876 8.289712 2.455755 5.377742 7.517192 21 C 7.231155 9.255816 3.729672 4.819526 8.484337 22 C 7.973853 10.081035 4.867852 3.501387 9.183053 23 C 7.832046 10.037429 5.070810 2.586412 9.013127 24 C 6.911507 9.155933 4.228662 3.501482 8.109318 25 C 6.047859 8.245592 2.849227 4.820530 7.316933 26 C 3.619708 4.165591 4.409663 11.309559 4.257379 27 C 3.999030 4.543959 5.166957 11.523272 4.468944 28 C 4.960920 4.962655 6.509670 12.847511 5.122903 29 C 5.548077 5.067734 7.178360 13.907608 5.570595 30 C 5.277841 4.721633 6.658254 13.739231 5.396371 31 C 4.364510 4.257587 5.336224 12.502404 4.760012 32 H 2.094568 2.144718 6.883993 10.893662 1.077452 33 H 3.224338 2.147066 6.088763 12.467162 3.140598 34 H 3.498950 5.419227 1.960036 8.142845 4.746547 35 H 5.062973 5.866217 3.314876 10.914293 6.005414 36 H 7.352415 8.954755 3.340584 7.705765 8.583103 37 H 7.627565 9.513548 4.076029 5.620161 8.860658 38 H 8.843829 10.901004 5.825755 3.483337 10.020891 39 H 7.088583 9.347234 4.861747 3.484027 8.221136 40 H 5.504756 7.690479 2.492038 5.631846 6.768255 41 H 3.953453 4.920328 4.918829 10.748135 4.542332 42 H 6.459375 5.753504 8.246826 14.915409 6.336245 43 H 6.033121 5.189924 7.413490 14.629174 6.054650 44 H 3.283957 3.899512 3.763494 10.633254 4.107162 45 H 2.619195 4.195461 2.695970 8.930516 3.815042 46 H 5.622613 7.075338 2.924503 9.531910 6.711381 47 H 6.651649 7.841266 3.442864 10.486679 7.717977 48 H 5.879068 6.795459 4.132719 11.228090 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892141 2.503748 1.499663 2.477767 17 C 7.054001 4.644577 4.772098 3.903873 4.682839 18 C 6.703059 4.263561 4.238171 3.656466 4.325928 19 C 10.730308 8.835627 8.880662 8.881280 9.192128 20 C 7.544530 5.242676 5.249535 4.912654 5.438137 21 C 8.531853 6.310362 6.508821 6.131028 6.724970 22 C 9.485890 7.381370 7.567705 7.321290 7.829318 23 C 9.564034 7.548423 7.584619 7.508223 7.869336 24 C 8.698084 6.686271 6.540802 6.558145 6.809221 25 C 7.652278 5.486122 5.286624 5.199987 5.509022 26 C 3.290237 2.527701 1.516850 2.516212 3.004205 27 C 4.024060 3.636015 2.525889 3.554997 3.567799 28 C 4.604456 4.771118 3.793533 4.696151 4.571908 29 C 4.615530 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118615 6.635638 7.563232 33 H 1.077240 2.824274 3.703235 4.709222 5.898734 34 H 4.706205 2.637005 1.919493 2.478744 3.008489 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918477 5.584727 5.821826 4.936868 5.688526 37 H 8.708487 6.490301 6.815701 6.306893 7.008869 38 H 10.312403 8.254314 8.534754 8.253613 8.805091 39 H 9.001191 7.130210 6.869221 7.025204 7.145093 40 H 7.109484 4.979081 4.551629 4.566330 4.737945 41 H 4.533146 3.895092 2.722534 3.780233 3.653968 42 H 5.438915 6.153210 5.413662 6.115910 6.037269 43 H 4.436846 5.042088 4.676264 5.095519 5.453607 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846672 4.213367 46 H 6.184340 4.175263 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257516 6.734458 27 C 4.827999 7.187679 6.529846 10.533353 7.362481 28 C 6.071488 8.466740 7.874490 11.876158 8.738690 29 C 6.522990 8.911740 8.507680 12.897967 9.517530 30 C 5.829317 8.135359 7.910535 12.681641 9.046930 31 C 4.500261 6.782291 6.560240 11.425888 7.714577 32 H 7.059799 8.502727 7.734126 10.106517 8.040420 33 H 5.473841 7.181836 7.017162 11.439835 8.010369 34 H 2.469334 4.213058 3.202404 7.087680 3.801857 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718318 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756444 4.032820 2.677116 4.580161 2.144446 41 H 4.847725 7.102207 6.268092 9.800312 6.919760 42 H 7.580172 9.971501 9.579681 13.920245 10.585971 43 H 6.474828 8.685093 8.601756 13.554553 9.808965 44 H 3.044471 4.662463 4.599490 9.534973 5.743866 45 H 2.632095 3.930158 3.455483 7.854051 4.314691 46 H 2.745148 4.782144 4.140268 8.473076 5.014238 47 H 2.699053 4.526408 4.395801 9.382510 5.560964 48 H 3.427902 5.713557 5.374890 10.150488 6.474977 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053638 8.999000 7.884250 6.673720 27 C 8.706284 9.618481 9.368544 8.137978 7.045786 28 C 10.083280 10.999953 10.732047 9.483130 8.411862 29 C 10.820291 11.833703 11.693545 10.504168 9.355615 30 C 10.279737 11.387012 11.407196 10.315784 9.085069 31 C 8.923794 10.050474 10.126108 9.084352 7.825464 32 H 8.968623 9.532350 9.245846 8.346885 7.705920 33 H 8.977994 10.028282 10.214262 9.379821 8.252083 34 H 5.148622 6.027089 5.843527 4.702638 3.516905 35 H 6.802562 8.064264 8.377794 7.511425 6.139609 36 H 2.909712 4.235067 5.267345 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285881 9.086434 8.704393 7.417408 6.422626 42 H 11.894838 12.899583 12.733650 11.524865 10.396040 43 H 10.990777 12.148258 12.253183 11.211717 9.951169 44 H 6.708162 7.877768 8.206324 7.444946 6.197136 45 H 5.311054 6.356363 6.567999 5.796221 4.630496 46 H 6.362426 7.338243 7.212579 6.061879 4.842163 47 H 6.749069 7.894657 8.044997 7.085666 5.785065 48 H 7.780551 8.868221 8.852710 7.736800 6.467259 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710436 6.256621 6.252306 33 H 3.395674 4.310122 4.740024 4.451054 3.559728 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234967 8.256367 9.528704 9.938640 9.113833 37 H 8.326463 9.154187 10.513574 11.136009 10.473274 38 H 10.034373 10.646047 12.028433 12.830136 12.335311 39 H 8.099982 8.171433 9.468237 10.583389 10.535058 40 H 5.844671 6.096445 7.444648 8.443674 8.269332 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360041 3.611566 4.716427 5.485157 5.324314 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664137 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715393 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390223 5.247609 0.000000 35 H 2.804533 7.004059 4.398962 3.488095 0.000000 36 H 7.763943 9.350300 8.015641 5.249471 5.199871 37 H 9.099225 9.418060 9.050812 5.696307 6.829033 38 H 10.984214 10.354193 10.832738 7.057177 8.936679 39 H 9.376416 8.350450 9.752177 4.963175 8.037912 40 H 7.066489 7.169743 7.724079 2.689771 5.584949 41 H 3.358345 5.063916 5.009588 3.154517 4.414017 42 H 3.376745 6.939952 5.224849 6.904383 5.947381 43 H 2.129402 6.930844 3.786209 6.532395 4.530778 44 H 2.972312 5.153516 2.540636 3.533881 2.451021 45 H 4.130950 4.682951 3.704673 2.395965 3.255696 46 H 4.353310 7.438579 6.392979 2.552156 3.054041 47 H 4.500932 8.579360 6.691776 3.836277 2.508405 48 H 3.199535 7.594376 5.775818 3.651987 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175462 8.844527 10.137694 7.346908 5.421272 42 H 10.993849 12.214004 13.900792 11.565362 9.465184 43 H 9.610825 11.099777 13.062892 11.484727 9.181669 44 H 5.522413 6.720068 8.685349 7.982297 5.776400 45 H 4.826706 5.504168 7.207121 6.317701 4.271478 46 H 5.799769 6.801714 8.358191 6.287612 3.971261 47 H 5.429594 6.936220 8.818147 7.500467 5.133926 48 H 6.718155 8.072203 9.856832 7.990629 5.625334 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371170 6.436794 6.187904 4.651742 4.332315 47 H 4.719872 6.816331 6.074717 4.766470 4.906619 48 H 3.315581 5.103892 4.705189 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841631476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443100658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000009 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2320 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000160 0.000005888 0.000002333 2 9 0.000002993 0.000004379 0.000002056 3 9 -0.000002866 -0.000002588 -0.000001361 4 8 -0.000001113 -0.000001407 -0.000000723 5 7 0.000004798 -0.000001345 0.000000062 6 7 0.000004654 -0.000003847 -0.000001040 7 7 0.000007752 -0.000003260 -0.000000493 8 7 -0.000001480 0.000001285 0.000000283 9 7 -0.000003675 -0.000007634 -0.000003390 10 6 0.000006455 -0.000004699 -0.000001070 11 6 0.000006681 -0.000001057 0.000000502 12 6 0.000003280 0.000000647 0.000000609 13 6 0.000000200 0.000000791 0.000000310 14 6 -0.000001185 0.000003250 0.000001118 15 6 -0.000004203 0.000003506 0.000000870 16 6 -0.000000926 0.000003349 0.000001161 17 6 -0.000000285 0.000004202 0.000001620 18 6 -0.000001114 0.000001833 0.000000628 19 6 -0.000003328 -0.000005975 -0.000002788 20 6 -0.000001655 -0.000000219 -0.000000261 21 6 -0.000000857 0.000000035 -0.000000071 22 6 -0.000001360 -0.000001888 -0.000000887 23 6 -0.000002687 -0.000004076 -0.000001866 24 6 -0.000003497 -0.000004326 -0.000002054 25 6 -0.000002993 -0.000002404 -0.000001297 26 6 0.000000106 0.000000851 0.000000334 27 6 -0.000001410 -0.000000916 -0.000000453 28 6 -0.000001428 -0.000000840 -0.000000490 29 6 -0.000000147 0.000001010 0.000000361 30 6 0.000001324 0.000002777 0.000001301 31 6 0.000001513 0.000002622 0.000001230 32 1 0.000006799 -0.000006939 -0.000001936 33 1 0.000007071 0.000000907 0.000001161 34 1 -0.000001382 -0.000001236 -0.000000620 35 1 -0.000000109 0.000004896 0.000001899 36 1 0.000000162 0.000005059 0.000001988 37 1 0.000000223 0.000001689 0.000000681 38 1 -0.000000751 -0.000001665 -0.000000747 39 1 -0.000004560 -0.000006002 -0.000002874 40 1 -0.000003617 -0.000002586 -0.000001441 41 1 -0.000002396 -0.000002389 -0.000001210 42 1 -0.000000250 0.000001005 0.000000347 43 1 0.000002461 0.000004229 0.000001932 44 1 0.000004233 0.000002431 0.000001439 45 1 0.000003236 0.000000086 0.000000408 46 1 -0.000005230 0.000001799 0.000000105 47 1 -0.000005182 0.000005194 0.000001437 48 1 -0.000004414 0.000003580 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007752 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000025 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= 1.77D-11 DEPred=-1.73D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00234 0.00295 0.00348 0.00697 Eigenvalues --- 0.00845 0.01137 0.01349 0.01685 0.01772 Eigenvalues --- 0.01829 0.01893 0.01952 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02238 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02300 0.02314 0.02317 0.02328 0.02542 Eigenvalues --- 0.02602 0.02673 0.03393 0.03830 0.04726 Eigenvalues --- 0.04840 0.04980 0.05393 0.05454 0.05596 Eigenvalues --- 0.05697 0.05938 0.05977 0.06563 0.06947 Eigenvalues --- 0.07564 0.08321 0.08449 0.09609 0.12743 Eigenvalues --- 0.14894 0.15563 0.15831 0.15898 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16035 0.16077 0.16180 0.16468 0.17088 Eigenvalues --- 0.19219 0.19531 0.20967 0.22054 0.22271 Eigenvalues --- 0.22835 0.22905 0.23110 0.23640 0.24054 Eigenvalues --- 0.24258 0.24672 0.24968 0.25007 0.25056 Eigenvalues --- 0.25241 0.25705 0.25844 0.26462 0.26540 Eigenvalues --- 0.29527 0.30078 0.30522 0.31343 0.32620 Eigenvalues --- 0.33798 0.34173 0.34836 0.34947 0.34995 Eigenvalues --- 0.35066 0.35127 0.35387 0.35851 0.35950 Eigenvalues --- 0.35989 0.36011 0.36041 0.36068 0.36176 Eigenvalues --- 0.36416 0.36499 0.36647 0.37347 0.38560 Eigenvalues --- 0.39215 0.40272 0.41372 0.42466 0.42922 Eigenvalues --- 0.43276 0.43924 0.46125 0.46303 0.46973 Eigenvalues --- 0.47114 0.47335 0.47634 0.47978 0.48336 Eigenvalues --- 0.48845 0.49514 0.50744 0.52176 0.52865 Eigenvalues --- 0.53539 0.53937 0.54653 0.55840 0.60201 Eigenvalues --- 0.63693 0.67528 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.91245075D-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= 2.10241465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 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0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.116684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103429 6.707364 2 9 0 -1.697009 11.031334 3.033308 3 9 0 2.321690 9.168302 -0.073670 4 8 0 1.177106 8.315094 4.493238 5 7 0 1.079492 11.286957 4.980482 6 7 0 2.365761 11.070361 5.323387 7 7 0 2.157525 13.025853 4.211452 8 7 0 -0.480709 7.326354 6.511796 9 7 0 3.577540 4.015295 12.028151 10 6 0 2.968072 12.140460 4.842006 11 6 0 0.976244 12.449066 4.316279 12 6 0 0.046925 10.313926 5.241098 13 6 0 0.063432 9.133615 4.239871 14 6 0 -1.258352 8.319584 4.396129 15 6 0 -1.263072 7.089964 3.487267 16 6 0 -1.428187 7.895644 5.824562 17 6 0 -2.170578 7.374886 8.072489 18 6 0 -0.877305 7.027781 7.795509 19 6 0 2.820983 4.525288 11.312736 20 6 0 0.069023 6.385151 8.712401 21 6 0 -0.209766 6.269759 10.078397 22 6 0 0.686064 5.658923 10.933820 23 6 0 1.889905 5.153170 10.432327 24 6 0 2.181775 5.265516 9.070253 25 6 0 1.276001 5.876098 8.223176 26 6 0 0.193141 9.629454 2.812231 27 6 0 1.221575 9.170875 1.995449 28 6 0 1.318256 9.627102 0.694059 29 6 0 0.425107 10.532910 0.153626 30 6 0 -0.603149 11.000356 0.960303 31 6 0 -0.697125 10.542546 2.259201 32 1 0 4.028929 12.289707 4.956941 33 1 0 0.036012 12.825303 3.949048 34 1 0 0.990443 7.853046 5.328562 35 1 0 -2.085187 8.975597 4.125575 36 1 0 -2.727371 7.232351 8.982257 37 1 0 -1.128305 6.670771 10.482292 38 1 0 0.463882 5.576425 11.987644 39 1 0 3.111339 4.873602 8.683841 40 1 0 1.495438 5.957823 7.169228 41 1 0 1.937470 8.463537 2.382139 42 1 0 0.535749 10.864231 -0.867930 43 1 0 -1.327377 11.713801 0.596283 44 1 0 -0.907539 10.831625 5.209926 45 1 0 0.199398 9.921308 6.243553 46 1 0 -0.412928 6.452165 3.721836 47 1 0 -2.178824 6.518869 3.627763 48 1 0 -1.198171 7.387798 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382814 3.400851 5.619271 3.013122 0.000000 6 N 6.202788 4.663913 5.722586 3.113446 1.348698 7 N 7.487692 4.497062 5.768009 4.819946 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523884 9 N 9.328285 12.567930 13.213051 9.001404 10.430099 10 C 7.364981 5.124893 5.780606 4.238234 2.077108 11 C 6.296659 3.286679 5.643163 4.142630 1.342506 12 C 3.966916 2.903500 5.893536 2.414940 1.442534 13 C 3.993451 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822602 15 C 3.752927 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243974 9.474002 4.990192 5.952122 18 C 2.538353 6.275262 8.760102 4.096679 5.467542 19 C 8.171468 11.458176 12.306792 7.973112 9.426049 20 C 3.975386 7.547052 9.487650 4.770102 6.243074 21 C 4.688072 8.632367 10.856993 6.107439 7.267957 22 C 6.059509 9.846823 11.668584 6.984086 8.201938 23 C 6.748947 10.107633 11.255386 6.765991 8.246377 24 C 6.284004 9.205125 9.942970 5.590917 7.361998 25 C 4.971930 7.896200 8.987198 4.457681 6.311187 26 C 5.204319 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602776 29 C 7.741321 3.611699 2.347519 4.931170 4.929030 30 C 6.834380 2.344107 3.602805 4.781377 4.367522 31 C 5.531721 1.355701 4.055130 3.669497 3.334049 32 H 8.284694 6.170108 6.161565 4.913804 3.115324 33 H 6.208086 2.657116 5.897477 4.684039 2.125843 34 H 4.137659 4.753115 5.717187 0.972676 3.452656 35 H 2.845103 2.360039 6.090268 3.348731 4.011040 36 H 2.442264 7.133296 10.547547 6.047195 6.851733 37 H 4.410330 8.650161 11.382815 6.624763 7.513551 38 H 6.752841 10.705401 12.721176 8.010937 9.060324 39 H 7.106807 9.641908 9.785806 5.757281 7.679479 40 H 4.915324 7.282724 7.965516 3.580361 5.776096 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888826 43 H 7.270605 2.557632 4.499343 5.745425 5.019602 44 H 3.696751 2.323965 6.411783 3.345492 2.051406 45 H 3.625287 3.890268 6.706598 2.568938 2.057890 46 H 4.223616 4.805385 5.409381 2.567834 5.214088 47 H 3.538183 4.576883 6.401151 3.903554 5.931368 48 H 4.648469 3.724712 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688509 0.000000 9 N 9.807967 12.012800 7.606752 0.000000 10 C 1.318946 1.355915 6.152878 10.864181 0.000000 11 C 2.201330 1.318749 5.760658 11.720418 2.083028 12 C 2.440485 3.587388 3.289173 9.909697 3.468228 13 C 3.197766 4.419903 2.953630 9.960094 4.223815 14 C 4.643358 5.818186 2.463185 10.008023 5.714942 15 C 5.690635 6.889101 3.133010 10.287459 6.726471 16 C 4.972328 6.463629 1.301575 8.865604 6.189586 17 C 6.464709 8.097747 2.300820 7.744352 7.717023 18 C 5.742066 7.617908 1.376355 6.843681 7.046247 19 C 8.883553 11.096306 6.464995 1.159436 9.994139 20 C 6.221866 8.289711 2.455755 5.377741 7.517182 21 C 7.231130 9.255804 3.729671 4.819526 8.484314 22 C 7.973833 10.081026 4.867851 3.501387 9.183032 23 C 7.832041 10.037432 5.070809 2.586412 9.013122 24 C 6.911518 9.155947 4.228662 3.501481 8.109328 25 C 6.047869 8.245605 2.849226 4.820530 7.316943 26 C 3.619723 4.165592 4.409663 11.309558 4.257391 27 C 3.999047 4.543956 5.166955 11.523267 4.468957 28 C 4.960941 4.962655 6.509669 12.847505 5.122922 29 C 5.548100 5.067740 7.178359 13.907605 5.570618 30 C 5.277861 4.721645 6.658255 13.739231 5.396394 31 C 4.364527 4.257596 5.336225 12.502406 4.760029 32 H 2.094568 2.144718 6.883988 10.893652 1.077452 33 H 3.224338 2.147066 6.088770 12.467179 3.140598 34 H 3.498949 5.419220 1.960035 8.142843 4.746543 35 H 5.062977 5.866222 3.314876 10.914293 6.005419 36 H 7.352391 8.954745 3.340584 7.705765 8.583082 37 H 7.627529 9.513526 4.076028 5.620161 8.860622 38 H 8.843800 10.900989 5.825754 3.483337 10.020861 39 H 7.088608 9.347257 4.861747 3.484027 8.221159 40 H 5.504783 7.690503 2.492038 5.631846 6.768280 41 H 3.953467 4.920319 4.918826 10.748127 4.542339 42 H 6.459399 5.753511 8.246825 14.915405 6.336270 43 H 6.033141 5.189939 7.413490 14.629177 6.054674 44 H 3.283956 3.899514 3.763505 10.633272 4.107162 45 H 2.619191 4.195461 2.695976 8.930532 3.815040 46 H 5.622616 7.075332 2.924496 9.531895 6.711381 47 H 6.651652 7.841266 3.442858 10.486664 7.717979 48 H 5.879077 6.795459 4.132714 11.228078 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477768 17 C 7.053998 4.644572 4.772095 3.903874 4.682842 18 C 6.703060 4.263563 4.238171 3.656465 4.325926 19 C 10.730318 8.835639 8.880664 8.881278 9.192118 20 C 7.544535 5.242682 5.249535 4.912654 5.438131 21 C 8.531849 6.310360 6.508817 6.131027 6.724968 22 C 9.485889 7.381371 7.567702 7.321289 7.829314 23 C 9.564043 7.548433 7.584621 7.508222 7.869327 24 C 8.698101 6.686289 6.540808 6.558143 6.809208 25 C 7.652294 5.486140 5.286631 5.199986 5.509010 26 C 3.290231 2.527701 1.516850 2.516212 3.004204 27 C 4.024050 3.636015 2.525889 3.554997 3.567798 28 C 4.604447 4.771118 3.793533 4.696151 4.571907 29 C 4.615526 5.106206 4.334308 5.072640 5.081042 30 C 3.981936 4.383946 3.832050 4.406895 4.702362 31 C 3.265969 3.081816 2.546878 3.134166 3.707933 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703226 4.709220 5.898727 34 H 4.706200 2.637007 1.919494 2.478743 3.008487 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918474 5.584720 5.821823 4.936868 5.688530 37 H 8.708474 6.490290 6.815693 6.306891 7.008870 38 H 10.312397 8.254311 8.534750 8.253612 8.805088 39 H 9.001216 7.130234 6.869230 7.025202 7.145076 40 H 7.109508 4.979107 4.551641 4.566328 4.737928 41 H 4.533133 3.895092 2.722534 3.780233 3.653968 42 H 5.438912 6.153211 5.413662 6.115909 6.037267 43 H 4.436852 5.042089 4.676263 5.095518 5.453604 44 H 2.638818 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846669 4.213365 46 H 6.184333 4.175263 2.772265 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722553 10.257516 6.734457 27 C 4.827998 7.187676 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135357 7.910534 12.681642 9.046931 31 C 4.500260 6.782289 6.560240 11.425890 7.714578 32 H 7.059793 8.502705 7.734111 10.106506 8.040406 33 H 5.473844 7.181841 7.017169 11.439851 8.010379 34 H 2.469332 4.213054 3.202401 7.087678 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721995 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847724 7.102204 6.268088 9.800304 6.919755 42 H 7.580171 9.971500 9.579679 13.920241 10.585969 43 H 6.474827 8.685092 8.601756 13.554555 9.808967 44 H 3.044476 4.662464 4.599498 9.534990 5.743878 45 H 2.632090 3.930147 3.455482 7.854066 4.314698 46 H 2.745148 4.782146 4.140265 8.473062 5.014230 47 H 2.699053 4.526413 4.395799 9.382496 5.560957 48 H 3.427902 5.713560 5.374888 10.150478 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053634 8.998999 7.884254 6.673723 27 C 8.706277 9.618475 9.368540 8.137977 7.045786 28 C 10.083273 10.999946 10.732042 9.483128 8.411862 29 C 10.820287 11.833699 11.693542 10.504169 9.355616 30 C 10.279734 11.387010 11.407197 10.315788 9.085072 31 C 8.923792 10.050473 10.126110 9.084357 7.825469 32 H 8.968591 9.532320 9.245834 8.346891 7.705926 33 H 8.977999 10.028290 10.214276 9.379841 8.252102 34 H 5.148615 6.027084 5.843525 4.702642 3.516910 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909715 4.235069 5.267346 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086425 8.704386 7.417405 6.422624 42 H 11.894833 12.899578 12.733647 11.524864 10.396040 43 H 10.990775 12.148258 12.253186 11.211722 9.951173 44 H 6.708168 7.877777 8.206340 7.444968 6.197158 45 H 5.311050 6.356365 6.568012 5.796245 4.630519 46 H 6.362422 7.338237 7.212566 6.061863 4.842147 47 H 6.749068 7.894653 8.044985 7.085649 5.785048 48 H 7.780549 8.868216 8.852701 7.736788 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137120 5.136028 5.710462 6.256652 6.252334 33 H 3.395658 4.310099 4.739999 4.451032 3.559713 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234965 8.256364 9.528702 9.938639 9.113832 37 H 8.326455 9.154177 10.513565 11.136002 10.473269 38 H 10.034368 10.646038 12.028424 12.830129 12.335307 39 H 8.099988 8.171435 9.468238 10.583392 10.535064 40 H 5.844679 6.096449 7.444650 8.443678 8.269338 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360040 3.611564 4.716424 5.485154 5.324311 47 H 3.995879 4.610889 5.522436 5.912919 5.448102 48 H 2.664136 3.038784 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715414 0.000000 33 H 2.933266 4.152841 0.000000 34 H 4.416138 5.390219 5.247602 0.000000 35 H 2.804533 7.004064 4.398964 3.488094 0.000000 36 H 7.763941 9.350273 8.015647 5.249466 5.199872 37 H 9.099219 9.418015 9.050810 5.696297 6.829033 38 H 10.984211 10.354154 10.832742 7.057169 8.936679 39 H 9.376424 8.350472 9.752202 4.963183 8.037913 40 H 7.066497 7.169766 7.724102 2.689785 5.584950 41 H 3.358345 5.063930 5.009565 3.154516 4.414017 42 H 3.376745 6.939986 5.224827 6.904382 5.947381 43 H 2.129402 6.930874 3.786199 6.532395 4.530778 44 H 2.972309 5.153516 2.540641 3.533885 2.451022 45 H 4.130950 4.682947 3.704677 2.395969 3.255691 46 H 4.353308 7.438580 6.392969 2.552153 3.054041 47 H 4.500930 8.579364 6.691773 3.836274 2.508405 48 H 3.199532 7.594387 5.775808 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844516 10.137682 7.346908 5.421275 42 H 10.993848 12.213997 13.900785 11.565364 9.465186 43 H 9.610825 11.099773 13.062890 11.484734 9.181676 44 H 5.522413 6.720065 8.685354 7.982324 5.776427 45 H 4.826693 5.504152 7.207117 6.317733 4.271511 46 H 5.799773 6.801714 8.358187 6.287591 3.971240 47 H 5.429601 6.936226 8.818146 7.500444 5.133902 48 H 6.718159 8.072204 9.856829 7.990613 5.625319 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371169 6.436791 6.187901 4.651744 4.332315 47 H 4.719872 6.816329 6.074714 4.766473 4.906616 48 H 3.315581 5.103889 4.705186 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841029668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442498881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000004 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3274 2982. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000083 0.000005888 0.000002317 2 9 0.000002944 0.000004429 0.000002074 3 9 -0.000002916 -0.000002570 -0.000001321 4 8 -0.000001071 -0.000001378 -0.000000683 5 7 0.000005040 -0.000001287 0.000000044 6 7 0.000004876 -0.000003850 -0.000000876 7 7 0.000007607 -0.000003129 -0.000000190 8 7 -0.000001499 0.000001355 0.000000403 9 7 -0.000003669 -0.000007636 -0.000003370 10 6 0.000006358 -0.000005037 -0.000001330 11 6 0.000006573 -0.000000907 0.000000262 12 6 0.000003197 0.000000543 0.000000615 13 6 0.000000253 0.000000726 0.000000384 14 6 -0.000001167 0.000003287 0.000001146 15 6 -0.000004213 0.000003466 0.000000883 16 6 -0.000000907 0.000003235 0.000001230 17 6 -0.000000228 0.000004197 0.000001594 18 6 -0.000001104 0.000001790 0.000000512 19 6 -0.000003396 -0.000005925 -0.000002872 20 6 -0.000001650 -0.000000201 -0.000000298 21 6 -0.000000861 0.000000009 -0.000000056 22 6 -0.000001293 -0.000001919 -0.000000918 23 6 -0.000002661 -0.000004089 -0.000001857 24 6 -0.000003531 -0.000004306 -0.000001989 25 6 -0.000002946 -0.000002404 -0.000001277 26 6 0.000000172 0.000000830 0.000000399 27 6 -0.000001251 -0.000000968 -0.000000616 28 6 -0.000001508 -0.000000786 -0.000000491 29 6 -0.000000085 0.000000951 0.000000396 30 6 0.000001423 0.000002774 0.000001160 31 6 0.000001367 0.000002769 0.000001171 32 1 0.000006795 -0.000006937 -0.000001931 33 1 0.000007050 0.000000919 0.000001173 34 1 -0.000001397 -0.000001231 -0.000000612 35 1 -0.000000153 0.000004922 0.000001897 36 1 0.000000158 0.000005077 0.000002003 37 1 0.000000190 0.000001669 0.000000684 38 1 -0.000000772 -0.000001682 -0.000000757 39 1 -0.000004566 -0.000005972 -0.000002875 40 1 -0.000003610 -0.000002576 -0.000001420 41 1 -0.000002423 -0.000002381 -0.000001206 42 1 -0.000000265 0.000001001 0.000000388 43 1 0.000002458 0.000004233 0.000001948 44 1 0.000004188 0.000002421 0.000001418 45 1 0.000003253 0.000000089 0.000000422 46 1 -0.000005239 0.000001808 0.000000107 47 1 -0.000005186 0.000005191 0.000001434 48 1 -0.000004418 0.000003589 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007636 RMS 0.000002881 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 0.000000043 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= -4.55D-12 DEPred=-3.12D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00237 0.00316 0.00360 0.00697 Eigenvalues --- 0.00844 0.01143 0.01350 0.01686 0.01776 Eigenvalues --- 0.01831 0.01897 0.01954 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02300 0.02314 0.02317 0.02328 0.02553 Eigenvalues --- 0.02609 0.02677 0.03393 0.03852 0.04727 Eigenvalues --- 0.04847 0.04986 0.05396 0.05460 0.05597 Eigenvalues --- 0.05697 0.05962 0.05977 0.06573 0.07020 Eigenvalues --- 0.07572 0.08346 0.08461 0.09611 0.12757 Eigenvalues --- 0.14934 0.15587 0.15850 0.15896 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16035 0.16079 0.16180 0.16492 0.17089 Eigenvalues --- 0.19228 0.19544 0.20950 0.22054 0.22269 Eigenvalues --- 0.22850 0.22915 0.23116 0.23644 0.24049 Eigenvalues --- 0.24247 0.24669 0.24967 0.25008 0.25062 Eigenvalues --- 0.25235 0.25693 0.25851 0.26445 0.26596 Eigenvalues --- 0.29558 0.30066 0.30546 0.31385 0.32633 Eigenvalues --- 0.33810 0.34154 0.34847 0.34953 0.34998 Eigenvalues --- 0.35071 0.35132 0.35388 0.35853 0.35950 Eigenvalues --- 0.35989 0.36010 0.36042 0.36071 0.36181 Eigenvalues --- 0.36416 0.36500 0.36649 0.37351 0.38562 Eigenvalues --- 0.39217 0.40283 0.41392 0.42458 0.42926 Eigenvalues --- 0.43291 0.43972 0.46128 0.46297 0.47006 Eigenvalues --- 0.47134 0.47336 0.47636 0.47973 0.48342 Eigenvalues --- 0.48844 0.49541 0.50761 0.52174 0.52922 Eigenvalues --- 0.53588 0.53939 0.54645 0.55830 0.60210 Eigenvalues --- 0.63708 0.67470 1.29188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.86505262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62710122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13900 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93954 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 -0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00001 -0.00001 3.13285 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00002 -0.00002 1.24524 D6 -0.84945 -0.00000 0.00000 -0.00002 -0.00002 -0.84946 D7 -2.93283 0.00000 0.00000 -0.00002 -0.00002 -2.93284 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00004 0.00004 -1.34608 D15 2.79844 0.00000 0.00000 0.00004 0.00004 2.79848 D16 0.75155 0.00000 0.00000 0.00004 0.00004 0.75159 D17 1.70919 0.00000 0.00000 0.00004 0.00004 1.70923 D18 -0.42943 0.00000 0.00000 0.00004 0.00004 -0.42939 D19 -2.47633 0.00000 0.00000 0.00004 0.00004 -2.47628 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00289 D21 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 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D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14148 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.810676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902702 8.103383 6.707346 2 9 0 -1.696983 11.031357 3.033340 3 9 0 2.321664 9.168297 -0.073690 4 8 0 1.177101 8.315057 4.493218 5 7 0 1.079520 11.286935 4.980471 6 7 0 2.365806 11.070315 5.323302 7 7 0 2.157528 13.025849 4.211449 8 7 0 -0.480710 7.326359 6.511800 9 7 0 3.577546 4.015362 12.028190 10 6 0 2.968101 12.140425 4.841926 11 6 0 0.976247 12.449068 4.316315 12 6 0 0.046958 10.313903 5.241105 13 6 0 0.063439 9.133600 4.239868 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263101 7.089974 3.487257 16 6 0 -1.428191 7.895637 5.824560 17 6 0 -2.170598 7.374841 8.072472 18 6 0 -0.877314 7.027765 7.795505 19 6 0 2.820986 4.525339 11.312767 20 6 0 0.069016 6.385149 8.712405 21 6 0 -0.209806 6.269705 10.078390 22 6 0 0.686026 5.658885 10.933820 23 6 0 1.889905 5.153202 10.432349 24 6 0 2.181808 5.265599 9.070286 25 6 0 1.276030 5.876164 8.223200 26 6 0 0.193144 9.629450 2.812233 27 6 0 1.221564 9.170864 1.995437 28 6 0 1.318242 9.627104 0.694052 29 6 0 0.425104 10.532933 0.153636 30 6 0 -0.603138 11.000386 0.960326 31 6 0 -0.697112 10.542563 2.259219 32 1 0 4.028965 12.289659 4.956811 33 1 0 0.036001 12.825327 3.949146 34 1 0 0.990442 7.853017 5.328547 35 1 0 -2.085184 8.975614 4.125586 36 1 0 -2.727399 7.232289 8.982233 37 1 0 -1.128376 6.670662 10.482270 38 1 0 0.463817 5.576348 11.987636 39 1 0 3.111401 4.873739 8.683889 40 1 0 1.495495 5.957928 7.169262 41 1 0 1.937451 8.463511 2.382114 42 1 0 0.535743 10.864264 -0.867917 43 1 0 -1.327357 11.713847 0.596319 44 1 0 -0.907505 10.831605 5.209957 45 1 0 0.199449 9.921278 6.243554 46 1 0 -0.412964 6.452161 3.721815 47 1 0 -2.178860 6.518892 3.627756 48 1 0 -1.198204 7.387816 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850269 0.000000 3 F 8.626152 5.410559 0.000000 4 O 4.646716 4.215435 4.784839 0.000000 5 N 5.382861 3.400825 5.619260 3.013137 0.000000 6 N 6.202857 4.663871 5.722512 3.113439 1.348698 7 N 7.487731 4.497022 5.768021 4.819979 2.185708 8 N 2.551088 5.225516 7.390177 2.792944 4.523875 9 N 9.328286 12.567903 13.213080 9.001407 10.430065 10 C 7.365041 5.124844 5.780546 4.238245 2.077108 11 C 6.296686 3.286654 5.643204 4.142666 1.342506 12 C 3.966958 2.903497 5.893534 2.414942 1.442535 13 C 3.993468 2.855920 4.869042 1.405149 2.493545 14 C 2.844704 3.066478 5.789312 2.437396 3.822600 15 C 3.752901 3.991090 5.463544 2.909875 5.033095 16 C 1.731084 4.206649 7.104254 2.955661 4.301395 17 C 1.711817 6.243979 9.474009 4.990206 5.952161 18 C 2.538354 6.275255 8.760113 4.096687 5.467554 19 C 8.171469 11.458151 12.306818 7.973115 9.426020 20 C 3.975386 7.547038 9.487666 4.770109 6.243072 21 C 4.688069 8.632367 10.857021 6.107465 7.267994 22 C 6.059507 9.846816 11.668615 6.984108 8.201960 23 C 6.748948 10.107611 11.255410 6.765995 8.246355 24 C 6.284007 9.205092 9.942983 5.590902 7.361937 25 C 4.971933 7.896168 8.987206 4.457663 6.311129 26 C 5.204330 2.363643 3.615496 2.349790 2.869525 27 C 6.352258 3.613391 2.343398 2.640699 3.661742 28 C 7.503186 4.066421 1.344167 4.021822 4.602761 29 C 7.741326 3.611699 2.347519 4.931170 4.929007 30 C 6.834388 2.344108 3.602805 4.781377 4.367495 31 C 5.531732 1.355701 4.055130 3.669497 3.334025 32 H 8.284762 6.170053 6.161471 4.913808 3.115323 33 H 6.208091 2.657116 5.897570 4.684085 2.125844 34 H 4.137674 4.753112 5.717192 0.972676 3.452663 35 H 2.845102 2.360038 6.090267 3.348730 4.011033 36 H 2.442262 7.133303 10.547555 6.047212 6.851780 37 H 4.410326 8.650176 11.382849 6.624803 7.513626 38 H 6.752838 10.705401 12.721214 8.010968 9.060368 39 H 7.106811 9.641864 9.785812 5.757249 7.679384 40 H 4.915331 7.282681 7.965511 3.580313 5.775998 41 H 6.501108 4.497448 2.583663 2.248762 3.931822 42 H 8.765271 4.498088 2.587781 5.970893 5.888801 43 H 7.270613 2.557633 4.499343 5.745425 5.019572 44 H 3.696780 2.323970 6.411790 3.345492 2.051404 45 H 3.625353 3.890271 6.706590 2.568935 2.057893 46 H 4.223592 4.805387 5.409385 2.567830 5.214093 47 H 3.538140 4.576885 6.401154 3.903552 5.931367 48 H 4.648444 3.724715 4.678648 3.272330 5.180106 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688505 0.000000 9 N 9.807967 12.012776 7.606754 0.000000 10 C 1.318946 1.355915 6.152886 10.864183 0.000000 11 C 2.201330 1.318749 5.760644 11.720375 2.083028 12 C 2.440486 3.587388 3.289152 9.909652 3.468228 13 C 3.197747 4.419912 2.953623 9.960084 4.223806 14 C 4.643350 5.818185 2.463188 10.008030 5.714934 15 C 5.690618 6.889106 3.133029 10.287499 6.726459 16 C 4.972348 6.463635 1.301575 8.865606 6.189602 17 C 6.464784 8.097782 2.300819 7.744351 7.717088 18 C 5.742110 7.617923 1.376355 6.843682 7.046286 19 C 8.883558 11.096286 6.464997 1.159436 9.994146 20 C 6.221900 8.289716 2.455756 5.377742 7.517214 21 C 7.231217 9.255850 3.729674 4.819526 8.484398 22 C 7.973904 10.081059 4.867854 3.501386 9.183104 23 C 7.832054 10.037420 5.070812 2.586411 9.013136 24 C 6.911474 9.155893 4.228663 3.501482 8.109286 25 C 6.047829 8.245556 2.849227 4.820530 7.316904 26 C 3.619671 4.165590 4.409661 11.309556 4.257351 27 C 3.998985 4.543968 5.166959 11.523280 4.468913 28 C 4.960867 4.962656 6.509673 12.847521 5.122858 29 C 5.548021 5.067718 7.178361 13.907612 5.570541 30 C 5.277790 4.721608 6.658252 13.739225 5.396319 31 C 4.364468 4.257568 5.336220 12.502394 4.759971 32 H 2.094568 2.144718 6.884004 10.893676 1.077452 33 H 3.224339 2.147066 6.088746 12.467116 3.140598 34 H 3.498951 5.419243 1.960037 8.142845 4.746557 35 H 5.062964 5.866207 3.314874 10.914292 6.005403 36 H 7.352480 8.954789 3.340584 7.705765 8.583162 37 H 7.627661 9.513610 4.076033 5.620159 8.860751 38 H 8.843901 10.901047 5.825757 3.483336 10.020964 39 H 7.088513 9.347166 4.861747 3.484028 8.221068 40 H 5.504681 7.690413 2.492037 5.631846 6.768185 41 H 3.953417 4.920349 4.918834 10.748150 4.542314 42 H 6.459317 5.753486 8.246828 14.915415 6.336187 43 H 6.033071 5.189889 7.413486 14.629164 6.054594 44 H 3.283960 3.899507 3.763469 10.633211 4.107162 45 H 2.619208 4.195461 2.695955 8.930476 3.815050 46 H 5.622603 7.075348 2.924522 9.531948 6.711379 47 H 6.651640 7.841267 3.442881 10.486714 7.717970 48 H 5.879045 6.795460 4.132731 11.228120 6.760446 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439679 1.547857 0.000000 14 C 4.696002 2.528858 1.560185 0.000000 15 C 5.867019 3.896916 2.550007 1.529059 0.000000 16 C 5.365618 2.892143 2.503749 1.499663 2.477768 17 C 7.054015 4.644597 4.772107 3.903873 4.682830 18 C 6.703058 4.263560 4.238173 3.656467 4.325934 19 C 10.730279 8.835598 8.880655 8.881285 9.192155 20 C 7.544520 5.242663 5.249533 4.912657 5.438150 21 C 8.531867 6.310372 6.508832 6.131032 6.724976 22 C 9.485894 7.381369 7.567711 7.321295 7.829330 23 C 9.564011 7.548398 7.584614 7.508228 7.869360 24 C 8.698037 6.686224 6.540784 6.558149 6.809255 25 C 7.652234 5.486077 5.286606 5.199990 5.509054 26 C 3.290253 2.527700 1.516850 2.516212 3.004205 27 C 4.024087 3.636014 2.525889 3.554997 3.567799 28 C 4.604480 4.771116 3.793533 4.696152 4.571910 29 C 4.615542 5.106203 4.334308 5.072641 5.081047 30 C 3.981934 4.383942 3.832050 4.406897 4.702367 31 C 3.265966 3.081812 2.546878 3.134167 3.707937 32 H 3.123256 4.454303 5.118605 6.635631 7.563219 33 H 1.077241 2.824275 3.703258 4.709230 5.898753 34 H 4.706219 2.637000 1.919492 2.478746 3.008495 35 H 4.633964 2.753439 2.157452 1.089591 2.153816 36 H 7.918495 5.584751 5.821837 4.936866 5.688513 37 H 8.708526 6.490334 6.815722 6.306898 7.008864 38 H 10.312421 8.254325 8.534767 8.253618 8.805097 39 H 9.001122 7.130145 6.869193 7.025207 7.145135 40 H 7.109418 4.979013 4.551596 4.566332 4.737988 41 H 4.533180 3.895093 2.722534 3.780232 3.653967 42 H 5.438926 6.153207 5.413662 6.115910 6.037272 43 H 4.436836 5.042085 4.676263 5.095520 5.453610 44 H 2.638807 1.086272 2.183352 2.663765 4.134483 45 H 3.272215 1.087342 2.157242 2.846680 4.213373 46 H 6.184354 4.175263 2.772265 2.157932 1.088373 47 H 6.752467 4.686072 3.498469 2.163384 1.088343 48 H 5.818631 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014919 2.496354 3.708396 1.398922 22 C 5.964689 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791332 24 C 5.521226 4.938419 3.753469 2.446477 2.417718 25 C 4.140599 3.761383 2.479113 3.709048 1.398310 26 C 3.835225 6.191983 5.722557 10.257514 6.734458 27 C 4.828000 7.187685 6.529851 10.533360 7.362488 28 C 6.071489 8.466745 7.874495 11.876167 8.738697 29 C 6.522991 8.911744 8.507682 12.897970 9.517533 30 C 5.829318 8.135362 7.910535 12.681636 9.046929 31 C 4.500261 6.782296 6.560240 11.425880 7.714574 32 H 7.059813 8.502786 7.734164 10.106535 8.040455 33 H 5.473835 7.181831 7.017147 11.439793 8.010344 34 H 2.469338 4.213069 3.202411 7.087681 3.801862 35 H 2.117664 4.260009 4.326820 9.773997 5.691220 36 H 3.478344 1.076110 2.207480 6.598753 2.934347 37 H 4.825424 2.718313 2.721996 4.570513 2.155850 38 H 6.851445 5.050072 4.634566 2.667642 3.396640 39 H 6.157559 5.876127 4.619406 2.667718 3.397246 40 H 3.756445 4.032825 2.677118 4.580161 2.144447 41 H 4.847727 7.102214 6.268100 9.800326 6.919770 42 H 7.580173 9.971505 9.579684 13.920250 10.585975 43 H 6.474828 8.685096 8.601755 13.554544 9.808962 44 H 3.044464 4.662469 4.599476 9.534932 5.743841 45 H 2.632107 3.930192 3.455487 7.854013 4.314678 46 H 2.745149 4.782137 4.140277 8.473111 5.014258 47 H 2.699052 4.526391 4.395806 9.382543 5.560979 48 H 3.427902 5.713549 5.374895 10.150516 6.474990 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015441 9.053646 8.998998 7.884239 6.673708 27 C 8.706300 9.618497 9.368552 8.137976 7.045782 28 C 10.083296 10.999969 10.732056 9.483131 8.411861 29 C 10.820303 11.833714 11.693549 10.504164 9.355610 30 C 10.279744 11.387017 11.407192 10.315772 9.085057 31 C 8.923800 10.050477 10.126101 9.084336 7.825448 32 H 8.968701 9.532421 9.245870 8.346861 7.705899 33 H 8.977986 10.028265 10.214225 9.379768 8.252035 34 H 5.148638 6.027103 5.843529 4.702627 3.516891 35 H 6.802562 8.064264 8.377793 7.511424 6.139608 36 H 2.909708 4.235064 5.267346 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285901 9.086456 8.704406 7.417412 6.422627 42 H 11.894850 12.899595 12.733656 11.524863 10.396037 43 H 10.990781 12.148260 12.253176 11.211702 9.951155 44 H 6.708156 7.877753 8.206287 7.444893 6.197085 45 H 5.311068 6.356363 6.567967 5.796163 4.630440 46 H 6.362437 7.338262 7.212611 6.061923 4.842204 47 H 6.749070 7.894667 8.045026 7.085712 5.785108 48 H 7.780558 8.868234 8.852735 7.736833 6.467288 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137067 5.135963 5.710371 6.256548 6.252239 33 H 3.395717 4.310178 4.740085 4.451108 3.559768 34 H 3.181704 3.591624 4.973267 5.855020 5.614872 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234975 8.256373 9.528709 9.938644 9.113837 37 H 8.326483 9.154210 10.513596 11.136028 10.473290 38 H 10.034387 10.646068 12.028454 12.830151 12.335321 39 H 8.099961 8.171423 9.468231 10.583378 10.535038 40 H 5.844647 6.096430 7.444636 8.443661 8.269312 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899256 4.198111 5.176695 5.237502 4.263858 45 H 3.443715 4.433321 5.668793 6.124716 5.451708 46 H 3.360041 3.611566 4.716428 5.485158 5.324316 47 H 3.995880 4.610890 5.522439 5.912924 5.448107 48 H 2.664137 3.038786 3.795162 4.214835 3.949808 31 32 33 34 35 31 C 0.000000 32 H 5.715343 0.000000 33 H 2.933311 4.152841 0.000000 34 H 4.416138 5.390232 5.247625 0.000000 35 H 2.804532 7.004045 4.398960 3.488096 0.000000 36 H 7.763949 9.350373 8.015636 5.249483 5.199869 37 H 9.099241 9.418174 9.050823 5.696334 6.829035 38 H 10.984222 10.354290 10.832730 7.057196 8.936679 39 H 9.376392 8.350384 9.752109 4.963153 8.037910 40 H 7.066465 7.169674 7.724017 2.689734 5.584949 41 H 3.358345 5.063883 5.009645 3.154520 4.414016 42 H 3.376744 6.939871 5.224902 6.904385 5.947380 43 H 2.129402 6.930775 3.786236 6.532395 4.530778 44 H 2.972316 5.153517 2.540625 3.533873 2.451018 45 H 4.130949 4.682961 3.704663 2.395957 3.255705 46 H 4.353311 7.438571 6.393004 2.552163 3.054041 47 H 4.500934 8.579350 6.691788 3.836282 2.508405 48 H 3.199537 7.594351 5.775845 3.651993 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263275 0.000000 38 H 4.685984 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769035 4.285874 4.942337 2.465911 0.000000 41 H 8.175470 8.844554 10.137720 7.346904 5.421259 42 H 10.993853 12.214022 13.900808 11.565354 9.465173 43 H 9.610829 11.099790 13.062898 11.484705 9.181649 44 H 5.522423 6.720084 8.685344 7.982230 5.776333 45 H 4.826745 5.504211 7.207134 6.317622 4.271394 46 H 5.799759 6.801714 8.358204 6.287666 3.971318 47 H 5.429572 6.936204 8.818147 7.500525 5.133988 48 H 6.718143 8.072201 9.856841 7.990670 5.625374 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658148 6.246966 4.715960 0.000000 45 H 4.478443 7.181597 6.118473 1.767023 0.000000 46 H 3.371169 6.436796 6.187906 4.651739 4.332319 47 H 4.719871 6.816334 6.074720 4.766467 4.906627 48 H 3.315580 5.103895 4.705193 4.427658 4.777180 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388970 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843527521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444996645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000015 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2004. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1368 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2210 204. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000178 0.000005901 0.000002354 2 9 0.000002977 0.000004410 0.000002074 3 9 -0.000002905 -0.000002565 -0.000001348 4 8 -0.000001099 -0.000001449 -0.000000557 5 7 0.000004565 -0.000001380 0.000000186 6 7 0.000004708 -0.000003879 -0.000001061 7 7 0.000007692 -0.000003397 -0.000000565 8 7 -0.000001494 0.000001318 0.000000235 9 7 -0.000003694 -0.000007640 -0.000003440 10 6 0.000006484 -0.000004581 -0.000000971 11 6 0.000006768 -0.000001047 0.000000332 12 6 0.000003312 0.000000664 0.000000591 13 6 0.000000166 0.000000976 0.000000298 14 6 -0.000001108 0.000003297 0.000001143 15 6 -0.000004244 0.000003481 0.000000885 16 6 -0.000000992 0.000003246 0.000001148 17 6 -0.000000256 0.000004264 0.000001681 18 6 -0.000001170 0.000001754 0.000000614 19 6 -0.000003284 -0.000005999 -0.000002688 20 6 -0.000001673 -0.000000185 -0.000000253 21 6 -0.000000832 0.000000009 -0.000000042 22 6 -0.000001418 -0.000001818 -0.000000919 23 6 -0.000002684 -0.000004079 -0.000001857 24 6 -0.000003597 -0.000004303 -0.000002156 25 6 -0.000002918 -0.000002440 -0.000001296 26 6 0.000000128 0.000000837 0.000000254 27 6 -0.000001436 -0.000000930 -0.000000388 28 6 -0.000001407 -0.000000850 -0.000000586 29 6 -0.000000136 0.000001017 0.000000366 30 6 0.000001289 0.000002765 0.000001378 31 6 0.000001572 0.000002543 0.000001136 32 1 0.000006810 -0.000006929 -0.000001903 33 1 0.000007114 0.000000908 0.000001183 34 1 -0.000001363 -0.000001171 -0.000000732 35 1 -0.000000103 0.000004879 0.000001917 36 1 0.000000184 0.000005038 0.000002015 37 1 0.000000226 0.000001727 0.000000688 38 1 -0.000000745 -0.000001659 -0.000000741 39 1 -0.000004544 -0.000006025 -0.000002883 40 1 -0.000003627 -0.000002605 -0.000001438 41 1 -0.000002402 -0.000002357 -0.000001185 42 1 -0.000000234 0.000001000 0.000000341 43 1 0.000002442 0.000004240 0.000001931 44 1 0.000004263 0.000002416 0.000001480 45 1 0.000003285 0.000000034 0.000000357 46 1 -0.000005239 0.000001808 0.000000097 47 1 -0.000005172 0.000005203 0.000001439 48 1 -0.000004390 0.000003553 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007692 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000058 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 1.75D-10 DEPred=-2.81D-11 R=-6.21D+00 Trust test=-6.21D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00232 0.00286 0.00350 0.00697 Eigenvalues --- 0.00842 0.01137 0.01342 0.01686 0.01770 Eigenvalues --- 0.01827 0.01891 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02313 0.02317 0.02328 0.02538 Eigenvalues --- 0.02603 0.02671 0.03405 0.03833 0.04727 Eigenvalues --- 0.04843 0.04980 0.05388 0.05453 0.05596 Eigenvalues --- 0.05696 0.05925 0.05976 0.06563 0.06944 Eigenvalues --- 0.07562 0.08313 0.08443 0.09609 0.12738 Eigenvalues --- 0.14861 0.15540 0.15827 0.15897 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16035 0.16077 0.16180 0.16467 0.17096 Eigenvalues --- 0.19219 0.19532 0.20935 0.22053 0.22258 Eigenvalues --- 0.22835 0.22891 0.23113 0.23643 0.24052 Eigenvalues --- 0.24247 0.24662 0.24968 0.25007 0.25054 Eigenvalues --- 0.25239 0.25695 0.25841 0.26461 0.26556 Eigenvalues --- 0.29509 0.30071 0.30522 0.31332 0.32627 Eigenvalues --- 0.33796 0.34172 0.34832 0.34945 0.34995 Eigenvalues --- 0.35064 0.35127 0.35383 0.35850 0.35950 Eigenvalues --- 0.35989 0.36010 0.36042 0.36066 0.36175 Eigenvalues --- 0.36416 0.36500 0.36644 0.37350 0.38551 Eigenvalues --- 0.39206 0.40287 0.41386 0.42457 0.42918 Eigenvalues --- 0.43260 0.43923 0.46126 0.46299 0.46955 Eigenvalues --- 0.47118 0.47333 0.47634 0.47979 0.48331 Eigenvalues --- 0.48845 0.49523 0.50752 0.52166 0.52894 Eigenvalues --- 0.53524 0.53914 0.54648 0.55830 0.60198 Eigenvalues --- 0.63691 0.67520 1.29161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-9.08059670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37554 0.62446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.265965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103412 6.707358 2 9 0 -1.696999 11.031344 3.033320 3 9 0 2.321678 9.168299 -0.073679 4 8 0 1.177104 8.315081 4.493230 5 7 0 1.079504 11.286948 4.980478 6 7 0 2.365778 11.070343 5.323358 7 7 0 2.157530 13.025849 4.211450 8 7 0 -0.480710 7.326356 6.511798 9 7 0 3.577543 4.015321 12.028166 10 6 0 2.968085 12.140445 4.841978 11 6 0 0.976248 12.449065 4.316290 12 6 0 0.046937 10.313918 5.241100 13 6 0 0.063434 9.133610 4.239870 14 6 0 -1.258354 8.319586 4.396130 15 6 0 -1.263083 7.089968 3.487264 16 6 0 -1.428189 7.895642 5.824561 17 6 0 -2.170586 7.374869 8.072482 18 6 0 -0.877308 7.027775 7.795508 19 6 0 2.820984 4.525308 11.312748 20 6 0 0.069021 6.385150 8.712403 21 6 0 -0.209783 6.269735 10.078394 22 6 0 0.686048 5.658905 10.933819 23 6 0 1.889905 5.153183 10.432336 24 6 0 2.181790 5.265552 9.070267 25 6 0 1.276014 5.876127 8.223186 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221570 9.170870 1.995444 28 6 0 1.318249 9.627102 0.694055 29 6 0 0.425105 10.532918 0.153629 30 6 0 -0.603146 11.000367 0.960312 31 6 0 -0.697120 10.542553 2.259207 32 1 0 4.028944 12.289687 4.956896 33 1 0 0.036012 12.825310 3.949081 34 1 0 0.990443 7.853036 5.328556 35 1 0 -2.085186 8.975604 4.125580 36 1 0 -2.727382 7.232327 8.982248 37 1 0 -1.128335 6.670722 10.482283 38 1 0 0.463853 5.576389 11.987639 39 1 0 3.111367 4.873662 8.683861 40 1 0 1.495464 5.957871 7.169243 41 1 0 1.937461 8.463527 2.382129 42 1 0 0.535745 10.864242 -0.867926 43 1 0 -1.327370 11.713819 0.596296 44 1 0 -0.907526 10.831618 5.209938 45 1 0 0.199417 9.921297 6.243553 46 1 0 -0.412942 6.452164 3.721829 47 1 0 -2.178838 6.518878 3.627762 48 1 0 -1.198184 7.387805 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850261 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382833 3.400842 5.619268 3.013127 0.000000 6 N 6.202814 4.663899 5.722562 3.113443 1.348698 7 N 7.487708 4.497048 5.768013 4.819956 2.185708 8 N 2.551088 5.225524 7.390171 2.792945 4.523880 9 N 9.328286 12.567920 13.213062 9.001405 10.430085 10 C 7.365004 5.124876 5.780586 4.238237 2.077108 11 C 6.296671 3.286670 5.643177 4.142641 1.342506 12 C 3.966933 2.903499 5.893536 2.414940 1.442534 13 C 3.993458 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752917 3.991089 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301390 17 C 1.711817 6.243977 9.474005 4.990198 5.952137 18 C 2.538353 6.275260 8.760106 4.096682 5.467547 19 C 8.171468 11.458167 12.306802 7.973113 9.426037 20 C 3.975386 7.547047 9.487656 4.770105 6.243073 21 C 4.688071 8.632369 10.857004 6.107450 7.267974 22 C 6.059508 9.846822 11.668596 6.984096 8.201948 23 C 6.748947 10.107625 11.255395 6.765993 8.246368 24 C 6.284006 9.205112 9.942974 5.590911 7.361971 25 C 4.971931 7.896187 8.987200 4.457673 6.311161 26 C 5.204324 2.363644 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021822 4.602772 29 C 7.741323 3.611699 2.347519 4.931170 4.929023 30 C 6.834383 2.344107 3.602805 4.781377 4.367513 31 C 5.531726 1.355701 4.055130 3.669497 3.334041 32 H 8.284720 6.170089 6.161534 4.913804 3.115324 33 H 6.208091 2.657115 5.897508 4.684054 2.125844 34 H 4.137664 4.753114 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133300 10.547550 6.047202 6.851751 37 H 4.410328 8.650170 11.382829 6.624781 7.513585 38 H 6.752839 10.705403 12.721192 8.010951 9.060344 39 H 7.106809 9.641890 9.785807 5.757267 7.679437 40 H 4.915328 7.282706 7.965512 3.580340 5.776052 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888818 43 H 7.270608 2.557632 4.499343 5.745425 5.019592 44 H 3.696763 2.323967 6.411786 3.345492 2.051405 45 H 3.625313 3.890269 6.706595 2.568936 2.057891 46 H 4.223606 4.805386 5.409382 2.567833 5.214090 47 H 3.538166 4.576885 6.401151 3.903553 5.931368 48 H 4.648459 3.724714 4.678646 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688507 0.000000 9 N 9.807964 12.012789 7.606753 0.000000 10 C 1.318946 1.355915 6.152880 10.864179 0.000000 11 C 2.201330 1.318749 5.760653 11.720401 2.083028 12 C 2.440485 3.587388 3.289165 9.909680 3.468228 13 C 3.197760 4.419906 2.953628 9.960090 4.223812 14 C 4.643355 5.818185 2.463186 10.008025 5.714939 15 C 5.690630 6.889102 3.133017 10.287474 6.726467 16 C 4.972335 6.463631 1.301575 8.865605 6.189592 17 C 6.464736 8.097761 2.300820 7.744351 7.717047 18 C 5.742081 7.617914 1.376355 6.843681 7.046260 19 C 8.883551 11.096296 6.464996 1.159436 9.994139 20 C 6.221877 8.289712 2.455755 5.377742 7.517192 21 C 7.231164 9.255824 3.729672 4.819526 8.484347 22 C 7.973860 10.081040 4.867853 3.501386 9.183060 23 C 7.832043 10.037426 5.070810 2.586411 9.013124 24 C 6.911496 9.155921 4.228662 3.501481 8.109306 25 C 6.047848 8.245582 2.849226 4.820530 7.316922 26 C 3.619706 4.165591 4.409662 11.309558 4.257378 27 C 3.999027 4.543960 5.166957 11.523272 4.468942 28 C 4.960917 4.962655 6.509670 12.847511 5.122901 29 C 5.548074 5.067732 7.178360 13.907608 5.570593 30 C 5.277838 4.721632 6.658254 13.739229 5.396369 31 C 4.364508 4.257586 5.336224 12.502402 4.760010 32 H 2.094568 2.144718 6.883992 10.893657 1.077452 33 H 3.224338 2.147066 6.088761 12.467155 3.140598 34 H 3.498949 5.419227 1.960036 8.142844 4.746547 35 H 5.062972 5.866217 3.314875 10.914292 6.005414 36 H 7.352423 8.954762 3.340584 7.705765 8.583111 37 H 7.627582 9.513564 4.076030 5.620160 8.860675 38 H 8.843840 10.901015 5.825755 3.483337 10.020903 39 H 7.088564 9.347214 4.861747 3.484027 8.221115 40 H 5.504735 7.690461 2.492037 5.631846 6.768235 41 H 3.953451 4.920329 4.918829 10.748136 4.542331 42 H 6.459372 5.753503 8.246826 14.915409 6.336243 43 H 6.033118 5.189922 7.413489 14.629172 6.054647 44 H 3.283957 3.899512 3.763492 10.633249 4.107162 45 H 2.619196 4.195461 2.695968 8.930511 3.815043 46 H 5.622611 7.075337 2.924506 9.531915 6.711380 47 H 6.651648 7.841266 3.442866 10.486683 7.717976 48 H 5.879067 6.795459 4.132721 11.228094 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503748 1.499663 2.477767 17 C 7.054006 4.644582 4.772100 3.903873 4.682837 18 C 6.703060 4.263562 4.238172 3.656466 4.325929 19 C 10.730302 8.835623 8.880660 8.881281 9.192132 20 C 7.544529 5.242675 5.249535 4.912655 5.438138 21 C 8.531860 6.310367 6.508824 6.131029 6.724970 22 C 9.485894 7.381372 7.567707 7.321291 7.829319 23 C 9.564030 7.548420 7.584618 7.508224 7.869339 24 C 8.698073 6.686262 6.540798 6.558145 6.809227 25 C 7.652268 5.486114 5.286620 5.199987 5.509028 26 C 3.290238 2.527701 1.516850 2.516212 3.004204 27 C 4.024062 3.636015 2.525889 3.554997 3.567798 28 C 4.604458 4.771118 3.793533 4.696151 4.571907 29 C 4.615531 5.106205 4.334308 5.072640 5.081043 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077240 2.824274 3.703236 4.709223 5.898735 34 H 4.706205 2.637004 1.919493 2.478744 3.008490 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918484 5.584732 5.821829 4.936867 5.688523 37 H 8.708500 6.490311 6.815707 6.306894 7.008867 38 H 10.312411 8.254319 8.534758 8.253614 8.805091 39 H 9.001174 7.130197 6.869214 7.025204 7.145100 40 H 7.109467 4.979067 4.551621 4.566330 4.737953 41 H 4.533148 3.895093 2.722534 3.780232 3.653967 42 H 5.438916 6.153210 5.413662 6.115910 6.037268 43 H 4.436846 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734458 27 C 4.827999 7.187680 6.529846 10.533353 7.362482 28 C 6.071488 8.466741 7.874490 11.876158 8.738691 29 C 6.522990 8.911740 8.507680 12.897966 9.517530 30 C 5.829317 8.135360 7.910535 12.681640 9.046930 31 C 4.500261 6.782292 6.560241 11.425887 7.714577 32 H 7.059800 8.502734 7.734129 10.106513 8.040422 33 H 5.473841 7.181840 7.017163 11.439829 8.010367 34 H 2.469335 4.213060 3.202405 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718317 2.721996 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800313 6.919761 42 H 7.580172 9.971502 9.579681 13.920245 10.585972 43 H 6.474828 8.685094 8.601756 13.554551 9.808965 44 H 3.044472 4.662467 4.599490 9.534968 5.743865 45 H 2.632097 3.930164 3.455484 7.854046 4.314690 46 H 2.745148 4.782142 4.140269 8.473081 5.014241 47 H 2.699052 4.526404 4.395801 9.382514 5.560965 48 H 3.427902 5.713555 5.374890 10.150492 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015433 9.053640 8.998999 7.884247 6.673716 27 C 8.706287 9.618484 9.368545 8.137976 7.045784 28 C 10.083283 10.999956 10.732047 9.483129 8.411860 29 C 10.820294 11.833706 11.693545 10.504166 9.355613 30 C 10.279739 11.387014 11.407195 10.315781 9.085066 31 C 8.923797 10.050476 10.126107 9.084349 7.825460 32 H 8.968633 9.532358 9.245844 8.346872 7.705908 33 H 8.977999 10.028284 10.214257 9.379811 8.252074 34 H 5.148625 6.027092 5.843527 4.702635 3.516902 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909712 4.235066 5.267346 5.289227 4.294488 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285884 9.086438 8.704394 7.417407 6.422624 42 H 11.894840 12.899586 12.733651 11.524863 10.396038 43 H 10.990779 12.148260 12.253182 11.211714 9.951166 44 H 6.708166 7.877770 8.206320 7.444938 6.197129 45 H 5.311060 6.356366 6.567995 5.796212 4.630486 46 H 6.362427 7.338245 7.212584 6.061887 4.842170 47 H 6.749067 7.894657 8.045000 7.085673 5.785072 48 H 7.780552 8.868223 8.852714 7.736806 6.467264 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137102 5.136007 5.710432 6.256618 6.252303 33 H 3.395677 4.310125 4.740027 4.451057 3.559730 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234969 8.256368 9.528705 9.938641 9.113834 37 H 8.326468 9.154192 10.513579 11.136014 10.473280 38 H 10.034377 10.646051 12.028437 12.830139 12.335315 39 H 8.099976 8.171429 9.468234 10.583385 10.535052 40 H 5.844664 6.096440 7.444643 8.443670 8.269326 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360040 3.611564 4.716425 5.485155 5.324313 47 H 3.995879 4.610889 5.522436 5.912921 5.448104 48 H 2.664136 3.038784 3.795159 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715390 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390223 5.247609 0.000000 35 H 2.804533 7.004058 4.398963 3.488095 0.000000 36 H 7.763945 9.350310 8.015646 5.249473 5.199871 37 H 9.099230 9.418078 9.050823 5.696313 6.829035 38 H 10.984218 10.354207 10.832744 7.057181 8.936680 39 H 9.376410 8.350428 9.752162 4.963170 8.037911 40 H 7.066483 7.169721 7.724064 2.689763 5.584949 41 H 3.358345 5.063915 5.009591 3.154517 4.414017 42 H 3.376744 6.939948 5.224851 6.904383 5.947381 43 H 2.129402 6.930841 3.786210 6.532395 4.530778 44 H 2.972312 5.153516 2.540636 3.533880 2.451021 45 H 4.130950 4.682952 3.704673 2.395964 3.255696 46 H 4.353309 7.438576 6.392980 2.552156 3.054041 47 H 4.500932 8.579359 6.691778 3.836277 2.508405 48 H 3.199534 7.594375 5.775820 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844532 10.137698 7.346905 5.421267 42 H 10.993850 12.214009 13.900796 11.565358 9.465179 43 H 9.610827 11.099782 13.062895 11.484722 9.181664 44 H 5.522418 6.720077 8.685353 7.982286 5.776387 45 H 4.826713 5.504180 7.207127 6.317687 4.271461 46 H 5.799767 6.801713 8.358192 6.287621 3.971272 47 H 5.429589 6.936215 8.818144 7.500476 5.133937 48 H 6.718153 8.072202 9.856833 7.990636 5.625341 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371168 6.436792 6.187903 4.651742 4.332316 47 H 4.719871 6.816330 6.074717 4.766471 4.906620 48 H 3.315580 5.103891 4.705189 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841578732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443047918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2600 45. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000145 0.000005891 0.000002323 2 9 0.000002956 0.000004407 0.000002078 3 9 -0.000002924 -0.000002561 -0.000001321 4 8 -0.000001128 -0.000001376 -0.000000672 5 7 0.000004992 -0.000001223 0.000000034 6 7 0.000004784 -0.000003865 -0.000001008 7 7 0.000007513 -0.000003180 -0.000000420 8 7 -0.000001475 0.000001327 0.000000326 9 7 -0.000003709 -0.000007601 -0.000003416 10 6 0.000006436 -0.000004994 -0.000001069 11 6 0.000006636 -0.000000916 0.000000380 12 6 0.000003270 0.000000590 0.000000620 13 6 0.000000254 0.000000689 0.000000329 14 6 -0.000001200 0.000003275 0.000001153 15 6 -0.000004210 0.000003496 0.000000884 16 6 -0.000000934 0.000003286 0.000001178 17 6 -0.000000302 0.000004214 0.000001614 18 6 -0.000001087 0.000001806 0.000000554 19 6 -0.000003240 -0.000006043 -0.000002706 20 6 -0.000001644 -0.000000219 -0.000000245 21 6 -0.000000890 0.000000036 -0.000000087 22 6 -0.000001388 -0.000001873 -0.000000894 23 6 -0.000002682 -0.000004068 -0.000001917 24 6 -0.000003518 -0.000004307 -0.000002078 25 6 -0.000002970 -0.000002399 -0.000001296 26 6 0.000000182 0.000000814 0.000000351 27 6 -0.000001337 -0.000000938 -0.000000538 28 6 -0.000001394 -0.000000877 -0.000000476 29 6 -0.000000137 0.000001003 0.000000371 30 6 0.000001356 0.000002797 0.000001210 31 6 0.000001417 0.000002704 0.000001213 32 1 0.000006826 -0.000006920 -0.000001933 33 1 0.000007090 0.000000891 0.000001179 34 1 -0.000001382 -0.000001217 -0.000000641 35 1 -0.000000126 0.000004909 0.000001897 36 1 0.000000165 0.000005056 0.000002003 37 1 0.000000218 0.000001683 0.000000679 38 1 -0.000000759 -0.000001681 -0.000000725 39 1 -0.000004555 -0.000005991 -0.000002869 40 1 -0.000003621 -0.000002580 -0.000001428 41 1 -0.000002421 -0.000002372 -0.000001208 42 1 -0.000000252 0.000001007 0.000000353 43 1 0.000002461 0.000004230 0.000001945 44 1 0.000004167 0.000002443 0.000001427 45 1 0.000003244 0.000000076 0.000000421 46 1 -0.000005232 0.000001797 0.000000105 47 1 -0.000005184 0.000005194 0.000001434 48 1 -0.000004412 0.000003584 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007601 RMS 0.000002881 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 0.000000018 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= -1.20D-10 DEPred=-4.27D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00237 0.00310 0.00353 0.00699 Eigenvalues --- 0.00843 0.01141 0.01348 0.01686 0.01774 Eigenvalues --- 0.01830 0.01895 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02300 0.02313 0.02317 0.02328 0.02550 Eigenvalues --- 0.02606 0.02675 0.03402 0.03854 0.04728 Eigenvalues --- 0.04848 0.04983 0.05395 0.05458 0.05596 Eigenvalues --- 0.05697 0.05957 0.05974 0.06566 0.07007 Eigenvalues --- 0.07571 0.08356 0.08463 0.09612 0.12754 Eigenvalues --- 0.14910 0.15584 0.15855 0.15896 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16035 0.16080 0.16181 0.16493 0.17098 Eigenvalues --- 0.19233 0.19536 0.20936 0.22053 0.22266 Eigenvalues --- 0.22856 0.22911 0.23122 0.23647 0.24049 Eigenvalues --- 0.24250 0.24669 0.24967 0.25008 0.25059 Eigenvalues --- 0.25239 0.25689 0.25855 0.26459 0.26612 Eigenvalues --- 0.29561 0.30071 0.30537 0.31351 0.32637 Eigenvalues --- 0.33811 0.34151 0.34846 0.34953 0.34999 Eigenvalues --- 0.35071 0.35131 0.35388 0.35853 0.35951 Eigenvalues --- 0.35989 0.36010 0.36041 0.36070 0.36180 Eigenvalues --- 0.36417 0.36500 0.36648 0.37356 0.38550 Eigenvalues --- 0.39219 0.40274 0.41420 0.42457 0.42921 Eigenvalues --- 0.43286 0.43944 0.46128 0.46289 0.47011 Eigenvalues --- 0.47123 0.47336 0.47637 0.47973 0.48342 Eigenvalues --- 0.48844 0.49548 0.50768 0.52164 0.52926 Eigenvalues --- 0.53571 0.53931 0.54651 0.55826 0.60213 Eigenvalues --- 0.63710 0.67450 1.29208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.89985635D-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: 0.82986 0.17014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 -0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 -0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 -0.00000 0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14140 D113 -3.13826 -0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 -0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 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 0.000005 0.000004 NO Predicted change in Energy=-1.761895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103407 6.707355 2 9 0 -1.696997 11.031346 3.033324 3 9 0 2.321675 9.168299 -0.073681 4 8 0 1.177104 8.315076 4.493228 5 7 0 1.079507 11.286945 4.980477 6 7 0 2.365783 11.070338 5.323348 7 7 0 2.157530 13.025849 4.211450 8 7 0 -0.480710 7.326357 6.511798 9 7 0 3.577544 4.015330 12.028170 10 6 0 2.968088 12.140441 4.841970 11 6 0 0.976248 12.449065 4.316295 12 6 0 0.046941 10.313915 5.241101 13 6 0 0.063435 9.133608 4.239869 14 6 0 -1.258354 8.319586 4.396130 15 6 0 -1.263086 7.089969 3.487262 16 6 0 -1.428189 7.895641 5.824561 17 6 0 -2.170588 7.374864 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820985 4.525315 11.312751 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209787 6.269730 10.078393 22 6 0 0.686044 5.658902 10.933819 23 6 0 1.889905 5.153187 10.432338 24 6 0 2.181793 5.265560 9.070270 25 6 0 1.276017 5.876134 8.223188 26 6 0 0.193142 9.629452 2.812232 27 6 0 1.221569 9.170869 1.995442 28 6 0 1.318248 9.627102 0.694055 29 6 0 0.425104 10.532921 0.153631 30 6 0 -0.603144 11.000371 0.960314 31 6 0 -0.697119 10.542555 2.259209 32 1 0 4.028948 12.289682 4.956882 33 1 0 0.036010 12.825313 3.949092 34 1 0 0.990442 7.853032 5.328554 35 1 0 -2.085186 8.975606 4.125581 36 1 0 -2.727385 7.232320 8.982246 37 1 0 -1.128342 6.670712 10.482280 38 1 0 0.463847 5.576383 11.987639 39 1 0 3.111373 4.873675 8.683866 40 1 0 1.495469 5.957880 7.169246 41 1 0 1.937459 8.463524 2.382126 42 1 0 0.535745 10.864247 -0.867924 43 1 0 -1.327368 11.713824 0.596301 44 1 0 -0.907522 10.831616 5.209942 45 1 0 0.199423 9.921293 6.243553 46 1 0 -0.412946 6.452163 3.721826 47 1 0 -2.178842 6.518881 3.627760 48 1 0 -1.198188 7.387807 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382838 3.400839 5.619267 3.013129 0.000000 6 N 6.202822 4.663894 5.722554 3.113443 1.348698 7 N 7.487712 4.497043 5.768014 4.819960 2.185708 8 N 2.551088 5.225522 7.390172 2.792945 4.523879 9 N 9.328286 12.567916 13.213066 9.001405 10.430080 10 C 7.365010 5.124871 5.780580 4.238238 2.077108 11 C 6.296674 3.286667 5.643181 4.142646 1.342506 12 C 3.966937 2.903499 5.893535 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752914 3.991089 5.463542 2.909877 5.033095 16 C 1.731084 4.206650 7.104252 2.955660 4.301391 17 C 1.711817 6.243977 9.474006 4.990199 5.952141 18 C 2.538353 6.275259 8.760107 4.096683 5.467548 19 C 8.171468 11.458164 12.306805 7.973113 9.426033 20 C 3.975386 7.547045 9.487658 4.770105 6.243073 21 C 4.688070 8.632368 10.857007 6.107453 7.267976 22 C 6.059508 9.846820 11.668600 6.984098 8.201949 23 C 6.748947 10.107622 11.255398 6.765993 8.246365 24 C 6.284006 9.205108 9.942976 5.590909 7.361965 25 C 4.971932 7.896183 8.987202 4.457671 6.311155 26 C 5.204325 2.363644 3.615496 2.349790 2.869532 27 C 6.352254 3.613391 2.343398 2.640699 3.661747 28 C 7.503184 4.066421 1.344167 4.021822 4.602770 29 C 7.741323 3.611699 2.347519 4.931170 4.929020 30 C 6.834384 2.344108 3.602805 4.781377 4.367510 31 C 5.531727 1.355701 4.055130 3.669497 3.334038 32 H 8.284727 6.170083 6.161524 4.913805 3.115324 33 H 6.208091 2.657115 5.897518 4.684059 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452659 35 H 2.845103 2.360039 6.090267 3.348731 4.011037 36 H 2.442263 7.133300 10.547551 6.047204 6.851756 37 H 4.410328 8.650170 11.382833 6.624784 7.513591 38 H 6.752839 10.705402 12.721196 8.010953 9.060347 39 H 7.106809 9.641885 9.785808 5.757263 7.679427 40 H 4.915328 7.282701 7.965513 3.580335 5.776043 41 H 6.501105 4.497448 2.583663 2.248762 3.931821 42 H 8.765270 4.498088 2.587781 5.970893 5.888815 43 H 7.270609 2.557633 4.499343 5.745425 5.019589 44 H 3.696766 2.323968 6.411787 3.345492 2.051405 45 H 3.625320 3.890270 6.706594 2.568936 2.057891 46 H 4.223604 4.805386 5.409383 2.567832 5.214090 47 H 3.538162 4.576884 6.401152 3.903553 5.931368 48 H 4.648457 3.724715 4.678646 3.272332 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688507 0.000000 9 N 9.807963 12.012785 7.606753 0.000000 10 C 1.318946 1.355915 6.152881 10.864178 0.000000 11 C 2.201330 1.318749 5.760651 11.720395 2.083028 12 C 2.440485 3.587388 3.289162 9.909674 3.468228 13 C 3.197758 4.419907 2.953627 9.960089 4.223811 14 C 4.643355 5.818185 2.463187 10.008026 5.714938 15 C 5.690628 6.889103 3.133019 10.287479 6.726466 16 C 4.972338 6.463632 1.301575 8.865605 6.189594 17 C 6.464744 8.097764 2.300820 7.744352 7.717054 18 C 5.742086 7.617915 1.376355 6.843681 7.046264 19 C 8.883551 11.096293 6.464996 1.159436 9.994139 20 C 6.221881 8.289712 2.455755 5.377742 7.517195 21 C 7.231172 9.255828 3.729673 4.819526 8.484355 22 C 7.973867 10.081043 4.867853 3.501386 9.183066 23 C 7.832044 10.037424 5.070810 2.586411 9.013125 24 C 6.911491 9.155916 4.228662 3.501481 8.109302 25 C 6.047844 8.245577 2.849227 4.820530 7.316919 26 C 3.619700 4.165590 4.409662 11.309557 4.257374 27 C 3.999020 4.543961 5.166957 11.523274 4.468938 28 C 4.960909 4.962655 6.509671 12.847513 5.122894 29 C 5.548065 5.067730 7.178360 13.907608 5.570584 30 C 5.277830 4.721627 6.658254 13.739228 5.396360 31 C 4.364501 4.257583 5.336223 12.502400 4.760003 32 H 2.094568 2.144718 6.883994 10.893658 1.077452 33 H 3.224338 2.147066 6.088758 12.467147 3.140598 34 H 3.498949 5.419229 1.960036 8.142844 4.746549 35 H 5.062971 5.866215 3.314875 10.914292 6.005412 36 H 7.352433 8.954767 3.340584 7.705765 8.583120 37 H 7.627595 9.513571 4.076031 5.620160 8.860687 38 H 8.843849 10.901019 5.825756 3.483337 10.020912 39 H 7.088555 9.347205 4.861747 3.484027 8.221106 40 H 5.504726 7.690452 2.492037 5.631846 6.768226 41 H 3.953445 4.920332 4.918830 10.748139 4.542329 42 H 6.459362 5.753499 8.246826 14.915410 6.336233 43 H 6.033110 5.189916 7.413488 14.629170 6.054638 44 H 3.283958 3.899511 3.763488 10.633241 4.107162 45 H 2.619198 4.195461 2.695965 8.930503 3.815044 46 H 5.622610 7.075339 2.924508 9.531921 6.711380 47 H 6.651646 7.841266 3.442869 10.486689 7.717975 48 H 5.879063 6.795459 4.132722 11.228099 6.760460 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439669 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867012 3.896916 2.550007 1.529059 0.000000 16 C 5.365618 2.892142 2.503748 1.499663 2.477767 17 C 7.054008 4.644584 4.772101 3.903873 4.682836 18 C 6.703059 4.263562 4.238172 3.656466 4.325930 19 C 10.730297 8.835618 8.880659 8.881281 9.192136 20 C 7.544527 5.242672 5.249534 4.912655 5.438141 21 C 8.531860 6.310367 6.508825 6.131029 6.724971 22 C 9.485893 7.381371 7.567707 7.321292 7.829322 23 C 9.564026 7.548415 7.584617 7.508225 7.869343 24 C 8.698066 6.686255 6.540795 6.558146 6.809232 25 C 7.652261 5.486107 5.286617 5.199988 5.509032 26 C 3.290240 2.527701 1.516850 2.516212 3.004204 27 C 4.024066 3.636015 2.525889 3.554997 3.567798 28 C 4.604461 4.771117 3.793533 4.696151 4.571908 29 C 4.615533 5.106205 4.334308 5.072641 5.081044 30 C 3.981934 4.383944 3.832050 4.406896 4.702365 31 C 3.265967 3.081814 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118613 6.635636 7.563229 33 H 1.077240 2.824274 3.703240 4.709224 5.898738 34 H 4.706208 2.637003 1.919493 2.478745 3.008490 35 H 4.633969 2.753438 2.157452 1.089591 2.153816 36 H 7.918486 5.584735 5.821830 4.936867 5.688521 37 H 8.708504 6.490314 6.815709 6.306895 7.008867 38 H 10.312412 8.254320 8.534759 8.253615 8.805092 39 H 9.001164 7.130187 6.869211 7.025204 7.145106 40 H 7.109458 4.979057 4.551617 4.566330 4.737959 41 H 4.533153 3.895093 2.722534 3.780232 3.653967 42 H 5.438917 6.153209 5.413662 6.115910 6.037269 43 H 4.436844 5.042087 4.676264 5.095519 5.453607 44 H 2.638814 1.086272 2.183353 2.663769 4.134486 45 H 3.272219 1.087342 2.157241 2.846674 4.213368 46 H 6.184342 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827999 7.187681 6.529847 10.533354 7.362483 28 C 6.071488 8.466742 7.874491 11.876160 8.738692 29 C 6.522990 8.911741 8.507680 12.897967 9.517530 30 C 5.829317 8.135360 7.910535 12.681639 9.046930 31 C 4.500261 6.782293 6.560240 11.425885 7.714576 32 H 7.059802 8.502743 7.734135 10.106515 8.040427 33 H 5.473840 7.181838 7.017159 11.439822 8.010363 34 H 2.469335 4.213062 3.202406 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919762 42 H 7.580172 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685094 8.601756 13.554550 9.808964 44 H 3.044470 4.662467 4.599487 9.534961 5.743860 45 H 2.632098 3.930169 3.455484 7.854039 4.314687 46 H 2.745148 4.782141 4.140270 8.473086 5.014244 47 H 2.699052 4.526402 4.395802 9.382519 5.560968 48 H 3.427902 5.713554 5.374891 10.150497 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053641 8.998999 7.884246 6.673715 27 C 8.706290 9.618486 9.368546 8.137976 7.045783 28 C 10.083285 10.999958 10.732049 9.483129 8.411861 29 C 10.820295 11.833707 11.693546 10.504166 9.355612 30 C 10.279740 11.387014 11.407195 10.315779 9.085064 31 C 8.923797 10.050476 10.126106 9.084346 7.825458 32 H 8.968644 9.532367 9.245847 8.346869 7.705906 33 H 8.977996 10.028280 10.214251 9.379803 8.252067 34 H 5.148627 6.027094 5.843527 4.702634 3.516900 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086441 8.704396 7.417408 6.422624 42 H 11.894842 12.899587 12.733652 11.524863 10.396038 43 H 10.990779 12.148259 12.253181 11.211711 9.951164 44 H 6.708163 7.877766 8.206314 7.444930 6.197120 45 H 5.311060 6.356365 6.567989 5.796202 4.630477 46 H 6.362428 7.338248 7.212588 6.061893 4.842176 47 H 6.749068 7.894659 8.045005 7.085681 5.785079 48 H 7.780553 8.868225 8.852718 7.736810 6.467268 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137096 5.136000 5.710422 6.256606 6.252292 33 H 3.395684 4.310134 4.740037 4.451065 3.559737 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234970 8.256369 9.528706 9.938642 9.113835 37 H 8.326471 9.154195 10.513582 11.136016 10.473281 38 H 10.034378 10.646054 12.028440 12.830141 12.335315 39 H 8.099974 8.171428 9.468233 10.583384 10.535050 40 H 5.844661 6.096438 7.444642 8.443668 8.269324 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899254 4.198108 5.176692 5.237499 4.263855 45 H 3.443716 4.433324 5.668796 6.124719 5.451709 46 H 3.360040 3.611565 4.716426 5.485156 5.324314 47 H 3.995879 4.610889 5.522437 5.912921 5.448105 48 H 2.664136 3.038784 3.795160 4.214832 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715383 0.000000 33 H 2.933286 4.152841 0.000000 34 H 4.416138 5.390225 5.247612 0.000000 35 H 2.804532 7.004056 4.398962 3.488095 0.000000 36 H 7.763945 9.350320 8.015644 5.249474 5.199871 37 H 9.099232 9.418094 9.050822 5.696317 6.829035 38 H 10.984218 10.354220 10.832740 7.057184 8.936680 39 H 9.376407 8.350420 9.752152 4.963167 8.037911 40 H 7.066480 7.169713 7.724056 2.689758 5.584949 41 H 3.358345 5.063910 5.009600 3.154518 4.414016 42 H 3.376745 6.939935 5.224860 6.904383 5.947381 43 H 2.129402 6.930830 3.786214 6.532395 4.530778 44 H 2.972313 5.153517 2.540634 3.533879 2.451021 45 H 4.130950 4.682953 3.704671 2.395962 3.255698 46 H 4.353310 7.438576 6.392984 2.552157 3.054041 47 H 4.500932 8.579358 6.691779 3.836278 2.508405 48 H 3.199535 7.594371 5.775824 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844536 10.137702 7.346905 5.421266 42 H 10.993851 12.214011 13.900798 11.565358 9.465178 43 H 9.610827 11.099783 13.062895 11.484719 9.181661 44 H 5.522418 6.720077 8.685350 7.982275 5.776377 45 H 4.826719 5.504184 7.207127 6.317675 4.271449 46 H 5.799766 6.801713 8.358194 6.287629 3.971280 47 H 5.429587 6.936213 8.818145 7.500485 5.133946 48 H 6.718151 8.072202 9.856834 7.990642 5.625347 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246962 4.715956 0.000000 45 H 4.478446 7.181600 6.118474 1.767023 0.000000 46 H 3.371168 6.436793 6.187904 4.651742 4.332316 47 H 4.719871 6.816331 6.074718 4.766470 4.906621 48 H 3.315580 5.103892 4.705190 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842097392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443566564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000136 0.000005899 0.000002320 2 9 0.000002975 0.000004399 0.000002054 3 9 -0.000002893 -0.000002572 -0.000001343 4 8 -0.000001118 -0.000001388 -0.000000664 5 7 0.000004871 -0.000001334 0.000000046 6 7 0.000004714 -0.000003787 -0.000000878 7 7 0.000007630 -0.000003156 -0.000000334 8 7 -0.000001497 0.000001310 0.000000358 9 7 -0.000003726 -0.000007608 -0.000003436 10 6 0.000006467 -0.000004923 -0.000001235 11 6 0.000006675 -0.000001022 0.000000344 12 6 0.000003265 0.000000609 0.000000616 13 6 0.000000241 0.000000793 0.000000312 14 6 -0.000001179 0.000003271 0.000001142 15 6 -0.000004207 0.000003476 0.000000873 16 6 -0.000000945 0.000003287 0.000001171 17 6 -0.000000226 0.000004216 0.000001617 18 6 -0.000001105 0.000001781 0.000000582 19 6 -0.000003119 -0.000006110 -0.000002591 20 6 -0.000001653 -0.000000205 -0.000000263 21 6 -0.000000855 0.000000043 -0.000000127 22 6 -0.000001469 -0.000001821 -0.000000860 23 6 -0.000002765 -0.000004026 -0.000001939 24 6 -0.000003510 -0.000004307 -0.000002194 25 6 -0.000003026 -0.000002386 -0.000001286 26 6 0.000000131 0.000000856 0.000000332 27 6 -0.000001370 -0.000000917 -0.000000498 28 6 -0.000001436 -0.000000836 -0.000000495 29 6 -0.000000135 0.000000995 0.000000371 30 6 0.000001351 0.000002771 0.000001263 31 6 0.000001485 0.000002651 0.000001215 32 1 0.000006797 -0.000006924 -0.000001921 33 1 0.000007075 0.000000895 0.000001153 34 1 -0.000001374 -0.000001225 -0.000000635 35 1 -0.000000126 0.000004897 0.000001907 36 1 0.000000170 0.000005065 0.000001996 37 1 0.000000227 0.000001691 0.000000687 38 1 -0.000000739 -0.000001677 -0.000000726 39 1 -0.000004541 -0.000006019 -0.000002865 40 1 -0.000003618 -0.000002598 -0.000001420 41 1 -0.000002404 -0.000002379 -0.000001206 42 1 -0.000000253 0.000001002 0.000000358 43 1 0.000002454 0.000004231 0.000001932 44 1 0.000004220 0.000002421 0.000001435 45 1 0.000003247 0.000000086 0.000000400 46 1 -0.000005244 0.000001804 0.000000102 47 1 -0.000005186 0.000005191 0.000001434 48 1 -0.000004413 0.000003580 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007630 RMS 0.000002882 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 0.000000025 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= -3.27D-11 DEPred=-1.76D-12 R= 1.86D+01 Trust test= 1.86D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00233 0.00293 0.00348 0.00697 Eigenvalues --- 0.00845 0.01137 0.01345 0.01686 0.01771 Eigenvalues --- 0.01828 0.01893 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02313 0.02317 0.02328 0.02543 Eigenvalues --- 0.02606 0.02672 0.03399 0.03833 0.04729 Eigenvalues --- 0.04843 0.04979 0.05394 0.05455 0.05596 Eigenvalues --- 0.05697 0.05940 0.05978 0.06567 0.06963 Eigenvalues --- 0.07565 0.08321 0.08447 0.09611 0.12744 Eigenvalues --- 0.14881 0.15556 0.15831 0.15897 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16034 0.16077 0.16181 0.16475 0.17099 Eigenvalues --- 0.19225 0.19532 0.20970 0.22053 0.22265 Eigenvalues --- 0.22837 0.22896 0.23119 0.23641 0.24053 Eigenvalues --- 0.24260 0.24667 0.24968 0.25007 0.25054 Eigenvalues --- 0.25243 0.25690 0.25844 0.26462 0.26566 Eigenvalues --- 0.29519 0.30069 0.30526 0.31336 0.32628 Eigenvalues --- 0.33797 0.34167 0.34836 0.34947 0.34997 Eigenvalues --- 0.35064 0.35126 0.35385 0.35851 0.35950 Eigenvalues --- 0.35989 0.36011 0.36043 0.36065 0.36178 Eigenvalues --- 0.36416 0.36500 0.36647 0.37357 0.38562 Eigenvalues --- 0.39213 0.40274 0.41409 0.42465 0.42918 Eigenvalues --- 0.43275 0.43931 0.46124 0.46284 0.46970 Eigenvalues --- 0.47107 0.47335 0.47635 0.47975 0.48333 Eigenvalues --- 0.48845 0.49531 0.50771 0.52162 0.52903 Eigenvalues --- 0.53550 0.53921 0.54651 0.55833 0.60201 Eigenvalues --- 0.63693 0.67524 1.29178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.46797878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12456581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84945 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93283 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000028 0.000004 NO Predicted change in Energy=-9.033174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103430 6.707365 2 9 0 -1.697010 11.031333 3.033307 3 9 0 2.321691 9.168303 -0.073670 4 8 0 1.177106 8.315094 4.493238 5 7 0 1.079491 11.286957 4.980481 6 7 0 2.365760 11.070362 5.323387 7 7 0 2.157524 13.025854 4.211453 8 7 0 -0.480709 7.326354 6.511796 9 7 0 3.577540 4.015293 12.028151 10 6 0 2.968071 12.140460 4.842006 11 6 0 0.976243 12.449066 4.316278 12 6 0 0.046924 10.313926 5.241098 13 6 0 0.063432 9.133616 4.239871 14 6 0 -1.258352 8.319584 4.396129 15 6 0 -1.263071 7.089963 3.487267 16 6 0 -1.428187 7.895644 5.824562 17 6 0 -2.170577 7.374888 8.072489 18 6 0 -0.877304 7.027781 7.795509 19 6 0 2.820982 4.525287 11.312736 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209765 6.269760 10.078398 22 6 0 0.686065 5.658923 10.933820 23 6 0 1.889905 5.153169 10.432327 24 6 0 2.181774 5.265514 9.070253 25 6 0 1.276000 5.876096 8.223175 26 6 0 0.193141 9.629454 2.812231 27 6 0 1.221576 9.170875 1.995449 28 6 0 1.318257 9.627102 0.694059 29 6 0 0.425108 10.532910 0.153626 30 6 0 -0.603148 11.000355 0.960303 31 6 0 -0.697125 10.542546 2.259200 32 1 0 4.028928 12.289709 4.956941 33 1 0 0.036012 12.825302 3.949047 34 1 0 0.990443 7.853047 5.328562 35 1 0 -2.085188 8.975597 4.125575 36 1 0 -2.727369 7.232353 8.982258 37 1 0 -1.128303 6.670774 10.482293 38 1 0 0.463883 5.576427 11.987644 39 1 0 3.111337 4.873598 8.683840 40 1 0 1.495437 5.957821 7.169228 41 1 0 1.937471 8.463538 2.382139 42 1 0 0.535750 10.864231 -0.867930 43 1 0 -1.327377 11.713801 0.596282 44 1 0 -0.907540 10.831624 5.209926 45 1 0 0.199397 9.921308 6.243553 46 1 0 -0.412927 6.452164 3.721837 47 1 0 -2.178824 6.518869 3.627763 48 1 0 -1.198170 7.387798 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382813 3.400851 5.619271 3.013122 0.000000 6 N 6.202787 4.663914 5.722586 3.113446 1.348698 7 N 7.487691 4.497062 5.768009 4.819946 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523885 9 N 9.328285 12.567931 13.213051 9.001404 10.430100 10 C 7.364980 5.124893 5.780605 4.238233 2.077108 11 C 6.296658 3.286679 5.643162 4.142630 1.342506 12 C 3.966914 2.903501 5.893536 2.414940 1.442534 13 C 3.993450 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822602 15 C 3.752928 3.991088 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243974 9.474002 4.990192 5.952121 18 C 2.538353 6.275262 8.760102 4.096678 5.467542 19 C 8.171468 11.458177 12.306792 7.973112 9.426050 20 C 3.975386 7.547052 9.487649 4.770101 6.243074 21 C 4.688072 8.632368 10.856993 6.107439 7.267957 22 C 6.059509 9.846823 11.668583 6.984086 8.201938 23 C 6.748947 10.107634 11.255386 6.765991 8.246378 24 C 6.284004 9.205126 9.942970 5.590918 7.362000 25 C 4.971930 7.896201 8.987198 4.457681 6.311188 26 C 5.204319 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602776 29 C 7.741321 3.611699 2.347519 4.931170 4.929030 30 C 6.834380 2.344107 3.602805 4.781377 4.367522 31 C 5.531721 1.355701 4.055129 3.669497 3.334049 32 H 8.284692 6.170108 6.161565 4.913803 3.115324 33 H 6.208084 2.657116 5.897476 4.684038 2.125843 34 H 4.137658 4.753115 5.717187 0.972676 3.452656 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133296 10.547547 6.047195 6.851731 37 H 4.410330 8.650161 11.382814 6.624762 7.513550 38 H 6.752841 10.705401 12.721176 8.010937 9.060323 39 H 7.106807 9.641910 9.785807 5.757282 7.679482 40 H 4.915324 7.282725 7.965517 3.580362 5.776099 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888826 43 H 7.270605 2.557632 4.499343 5.745425 5.019603 44 H 3.696750 2.323965 6.411783 3.345492 2.051406 45 H 3.625286 3.890269 6.706597 2.568937 2.057890 46 H 4.223616 4.805385 5.409382 2.567835 5.214089 47 H 3.538185 4.576883 6.401152 3.903555 5.931368 48 H 4.648469 3.724712 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688509 0.000000 9 N 9.807969 12.012802 7.606752 0.000000 10 C 1.318946 1.355915 6.152878 10.864183 0.000000 11 C 2.201330 1.318749 5.760659 11.720420 2.083028 12 C 2.440485 3.587388 3.289173 9.909698 3.468227 13 C 3.197766 4.419903 2.953630 9.960094 4.223815 14 C 4.643358 5.818186 2.463185 10.008023 5.714941 15 C 5.690635 6.889101 3.133010 10.287459 6.726471 16 C 4.972328 6.463629 1.301575 8.865604 6.189586 17 C 6.464708 8.097745 2.300820 7.744352 7.717021 18 C 5.742065 7.617908 1.376355 6.843681 7.046246 19 C 8.883554 11.096307 6.464995 1.159436 9.994141 20 C 6.221866 8.289711 2.455755 5.377741 7.517182 21 C 7.231129 9.255803 3.729671 4.819526 8.484313 22 C 7.973832 10.081025 4.867851 3.501387 9.183032 23 C 7.832041 10.037433 5.070809 2.586412 9.013123 24 C 6.911520 9.155949 4.228662 3.501481 8.109330 25 C 6.047871 8.245607 2.849227 4.820530 7.316944 26 C 3.619723 4.165591 4.409663 11.309559 4.257391 27 C 3.999048 4.543955 5.166955 11.523267 4.468956 28 C 4.960942 4.962654 6.509669 12.847505 5.122921 29 C 5.548100 5.067740 7.178359 13.907605 5.570618 30 C 5.277862 4.721645 6.658255 13.739232 5.396394 31 C 4.364527 4.257596 5.336226 12.502407 4.760029 32 H 2.094568 2.144718 6.883988 10.893654 1.077452 33 H 3.224338 2.147066 6.088770 12.467181 3.140598 34 H 3.498948 5.419220 1.960035 8.142844 4.746543 35 H 5.062977 5.866222 3.314876 10.914293 6.005419 36 H 7.352389 8.954743 3.340584 7.705765 8.583080 37 H 7.627526 9.513523 4.076028 5.620161 8.860620 38 H 8.843799 10.900988 5.825754 3.483337 10.020860 39 H 7.088611 9.347261 4.861747 3.484027 8.221162 40 H 5.504786 7.690506 2.492038 5.631847 6.768282 41 H 3.953467 4.920318 4.918826 10.748127 4.542338 42 H 6.459399 5.753511 8.246825 14.915406 6.336270 43 H 6.033142 5.189939 7.413491 14.629178 6.054674 44 H 3.283956 3.899514 3.763506 10.633273 4.107162 45 H 2.619190 4.195461 2.695976 8.930534 3.815040 46 H 5.622616 7.075333 2.924496 9.531895 6.711381 47 H 6.651652 7.841266 3.442858 10.486664 7.717979 48 H 5.879077 6.795459 4.132714 11.228077 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477768 17 C 7.053997 4.644571 4.772095 3.903874 4.682842 18 C 6.703060 4.263563 4.238171 3.656465 4.325926 19 C 10.730319 8.835640 8.880664 8.881278 9.192117 20 C 7.544535 5.242682 5.249535 4.912653 5.438131 21 C 8.531849 6.310359 6.508817 6.131027 6.724968 22 C 9.485889 7.381371 7.567702 7.321289 7.829314 23 C 9.564044 7.548434 7.584621 7.508222 7.869326 24 C 8.698103 6.686291 6.540808 6.558143 6.809207 25 C 7.652296 5.486141 5.286631 5.199986 5.509010 26 C 3.290231 2.527701 1.516850 2.516212 3.004204 27 C 4.024049 3.636015 2.525889 3.554997 3.567799 28 C 4.604446 4.771118 3.793533 4.696151 4.571907 29 C 4.615525 5.106206 4.334308 5.072641 5.081043 30 C 3.981935 4.383946 3.832051 4.406896 4.702363 31 C 3.265968 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703226 4.709220 5.898726 34 H 4.706199 2.637007 1.919494 2.478743 3.008487 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918472 5.584719 5.821822 4.936868 5.688530 37 H 8.708473 6.490288 6.815692 6.306891 7.008871 38 H 10.312397 8.254310 8.534749 8.253611 8.805088 39 H 9.001219 7.130237 6.869231 7.025203 7.145075 40 H 7.109511 4.979109 4.551642 4.566328 4.737927 41 H 4.533132 3.895092 2.722534 3.780233 3.653968 42 H 5.438911 6.153211 5.413662 6.115910 6.037267 43 H 4.436851 5.042089 4.676264 5.095519 5.453605 44 H 2.638818 1.086271 2.183353 2.663772 4.134487 45 H 3.272222 1.087342 2.157241 2.846669 4.213364 46 H 6.184333 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135358 7.910534 12.681642 9.046931 31 C 4.500261 6.782289 6.560241 11.425891 7.714579 32 H 7.059793 8.502703 7.734110 10.106508 8.040405 33 H 5.473843 7.181840 7.017169 11.439853 8.010380 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825422 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847724 7.102204 6.268088 9.800304 6.919755 42 H 7.580172 9.971500 9.579679 13.920241 10.585969 43 H 6.474828 8.685092 8.601757 13.554556 9.808967 44 H 3.044476 4.662463 4.599498 9.534991 5.743878 45 H 2.632090 3.930145 3.455482 7.854067 4.314698 46 H 2.745148 4.782147 4.140264 8.473061 5.014230 47 H 2.699053 4.526414 4.395799 9.382496 5.560957 48 H 3.427902 5.713560 5.374888 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053634 8.999000 7.884254 6.673724 27 C 8.706277 9.618474 9.368540 8.137977 7.045786 28 C 10.083273 10.999946 10.732042 9.483129 8.411862 29 C 10.820286 11.833698 11.693543 10.504169 9.355616 30 C 10.279734 11.387010 11.407197 10.315788 9.085073 31 C 8.923792 10.050473 10.126110 9.084358 7.825470 32 H 8.968590 9.532320 9.245835 8.346893 7.705927 33 H 8.977999 10.028290 10.214278 9.379843 8.252103 34 H 5.148614 6.027083 5.843525 4.702642 3.516911 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909715 4.235068 5.267345 5.289224 4.294485 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086425 8.704386 7.417405 6.422624 42 H 11.894832 12.899578 12.733647 11.524865 10.396040 43 H 10.990775 12.148258 12.253186 11.211723 9.951174 44 H 6.708167 7.877777 8.206341 7.444970 6.197159 45 H 5.311050 6.356365 6.568013 5.796247 4.630520 46 H 6.362422 7.338236 7.212566 6.061862 4.842146 47 H 6.749069 7.894653 8.044985 7.085648 5.785048 48 H 7.780549 8.868216 8.852701 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137119 5.136028 5.710462 6.256652 6.252334 33 H 3.395657 4.310098 4.739998 4.451030 3.559711 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950069 4.039188 36 H 7.234965 8.256364 9.528702 9.938639 9.113832 37 H 8.326454 9.154177 10.513565 11.136002 10.473268 38 H 10.034367 10.646038 12.028424 12.830129 12.335307 39 H 8.099989 8.171436 9.468238 10.583392 10.535065 40 H 5.844680 6.096450 7.444651 8.443679 8.269339 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360040 3.611565 4.716425 5.485154 5.324312 47 H 3.995879 4.610890 5.522436 5.912920 5.448102 48 H 2.664136 3.038785 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715414 0.000000 33 H 2.933265 4.152841 0.000000 34 H 4.416138 5.390219 5.247602 0.000000 35 H 2.804533 7.004064 4.398963 3.488094 0.000000 36 H 7.763941 9.350271 8.015646 5.249465 5.199872 37 H 9.099219 9.418012 9.050809 5.696296 6.829033 38 H 10.984211 10.354152 10.832742 7.057169 8.936679 39 H 9.376425 8.350475 9.752204 4.963184 8.037913 40 H 7.066499 7.169769 7.724104 2.689786 5.584950 41 H 3.358345 5.063929 5.009564 3.154516 4.414018 42 H 3.376745 6.939986 5.224826 6.904382 5.947382 43 H 2.129402 6.930874 3.786198 6.532395 4.530778 44 H 2.972310 5.153516 2.540641 3.533885 2.451022 45 H 4.130951 4.682947 3.704677 2.395969 3.255691 46 H 4.353309 7.438581 6.392969 2.552153 3.054041 47 H 4.500930 8.579364 6.691772 3.836274 2.508405 48 H 3.199533 7.594387 5.775807 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844515 10.137682 7.346909 5.421276 42 H 10.993848 12.213996 13.900785 11.565364 9.465187 43 H 9.610825 11.099773 13.062890 11.484736 9.181677 44 H 5.522411 6.720064 8.685353 7.982326 5.776428 45 H 4.826692 5.504151 7.207117 6.317735 4.271513 46 H 5.799773 6.801714 8.358186 6.287590 3.971238 47 H 5.429602 6.936227 8.818146 7.500442 5.133901 48 H 6.718160 8.072205 9.856829 7.990612 5.625318 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371170 6.436791 6.187902 4.651744 4.332314 47 H 4.719873 6.816329 6.074715 4.766472 4.906616 48 H 3.315582 5.103890 4.705187 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840893126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442362333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1268 224. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 0.000005880 0.000002311 2 9 0.000002996 0.000004399 0.000002046 3 9 -0.000002849 -0.000002597 -0.000001369 4 8 -0.000001064 -0.000001372 -0.000000736 5 7 0.000004966 -0.000001335 0.000000056 6 7 0.000004756 -0.000003898 -0.000001038 7 7 0.000007748 -0.000003215 -0.000000425 8 7 -0.000001534 0.000001320 0.000000367 9 7 -0.000003692 -0.000007621 -0.000003391 10 6 0.000006365 -0.000004790 -0.000001108 11 6 0.000006574 -0.000001008 0.000000469 12 6 0.000003230 0.000000584 0.000000610 13 6 0.000000207 0.000000764 0.000000331 14 6 -0.000001136 0.000003317 0.000001139 15 6 -0.000004218 0.000003470 0.000000871 16 6 -0.000000912 0.000003279 0.000001205 17 6 -0.000000232 0.000004165 0.000001589 18 6 -0.000001091 0.000001826 0.000000593 19 6 -0.000003277 -0.000005998 -0.000002766 20 6 -0.000001654 -0.000000207 -0.000000300 21 6 -0.000000842 0.000000010 -0.000000078 22 6 -0.000001368 -0.000001888 -0.000000891 23 6 -0.000002736 -0.000004049 -0.000001899 24 6 -0.000003495 -0.000004313 -0.000002059 25 6 -0.000003000 -0.000002385 -0.000001277 26 6 0.000000111 0.000000869 0.000000374 27 6 -0.000001333 -0.000000941 -0.000000517 28 6 -0.000001524 -0.000000780 -0.000000461 29 6 -0.000000091 0.000000975 0.000000358 30 6 0.000001382 0.000002765 0.000001254 31 6 0.000001433 0.000002683 0.000001219 32 1 0.000006791 -0.000006940 -0.000001942 33 1 0.000007054 0.000000930 0.000001167 34 1 -0.000001396 -0.000001266 -0.000000588 35 1 -0.000000141 0.000004908 0.000001899 36 1 0.000000155 0.000005085 0.000001995 37 1 0.000000204 0.000001666 0.000000689 38 1 -0.000000757 -0.000001679 -0.000000751 39 1 -0.000004553 -0.000005989 -0.000002870 40 1 -0.000003600 -0.000002585 -0.000001424 41 1 -0.000002409 -0.000002391 -0.000001215 42 1 -0.000000264 0.000001004 0.000000372 43 1 0.000002457 0.000004234 0.000001935 44 1 0.000004214 0.000002422 0.000001419 45 1 0.000003242 0.000000111 0.000000404 46 1 -0.000005234 0.000001806 0.000000109 47 1 -0.000005181 0.000005189 0.000001432 48 1 -0.000004421 0.000003585 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007748 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 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= -1.68D-11 DEPred=-9.03D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00236 0.00309 0.00350 0.00697 Eigenvalues --- 0.00844 0.01140 0.01350 0.01686 0.01773 Eigenvalues --- 0.01830 0.01896 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02313 0.02317 0.02328 0.02549 Eigenvalues --- 0.02606 0.02676 0.03402 0.03851 0.04729 Eigenvalues --- 0.04846 0.04984 0.05395 0.05458 0.05596 Eigenvalues --- 0.05697 0.05953 0.05977 0.06570 0.06998 Eigenvalues --- 0.07574 0.08342 0.08463 0.09609 0.12751 Eigenvalues --- 0.14896 0.15580 0.15854 0.15896 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16035 0.16078 0.16181 0.16488 0.17099 Eigenvalues --- 0.19232 0.19538 0.20949 0.22053 0.22265 Eigenvalues --- 0.22851 0.22906 0.23121 0.23644 0.24052 Eigenvalues --- 0.24250 0.24671 0.24968 0.25008 0.25055 Eigenvalues --- 0.25242 0.25685 0.25853 0.26467 0.26606 Eigenvalues --- 0.29553 0.30070 0.30542 0.31352 0.32627 Eigenvalues --- 0.33816 0.34152 0.34843 0.34951 0.34997 Eigenvalues --- 0.35069 0.35127 0.35384 0.35853 0.35950 Eigenvalues --- 0.35989 0.36011 0.36043 0.36067 0.36179 Eigenvalues --- 0.36415 0.36500 0.36647 0.37361 0.38550 Eigenvalues --- 0.39232 0.40281 0.41401 0.42470 0.42925 Eigenvalues --- 0.43283 0.43945 0.46128 0.46281 0.47010 Eigenvalues --- 0.47118 0.47336 0.47636 0.47975 0.48341 Eigenvalues --- 0.48845 0.49539 0.50776 0.52170 0.52890 Eigenvalues --- 0.53572 0.53949 0.54664 0.55831 0.60203 Eigenvalues --- 0.63707 0.67503 1.29202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.43875370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82564266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.054157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103403 6.707354 2 9 0 -1.696995 11.031347 3.033326 3 9 0 2.321674 9.168298 -0.073682 4 8 0 1.177103 8.315073 4.493227 5 7 0 1.079508 11.286944 4.980476 6 7 0 2.365786 11.070334 5.323341 7 7 0 2.157530 13.025849 4.211451 8 7 0 -0.480710 7.326357 6.511798 9 7 0 3.577546 4.015335 12.028173 10 6 0 2.968089 12.140439 4.841964 11 6 0 0.976248 12.449066 4.316299 12 6 0 0.046943 10.313913 5.241101 13 6 0 0.063435 9.133607 4.239869 14 6 0 -1.258355 8.319586 4.396130 15 6 0 -1.263089 7.089970 3.487262 16 6 0 -1.428190 7.895641 5.824561 17 6 0 -2.170590 7.374860 8.072479 18 6 0 -0.877310 7.027772 7.795507 19 6 0 2.820986 4.525318 11.312753 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209790 6.269726 10.078392 22 6 0 0.686042 5.658899 10.933819 23 6 0 1.889906 5.153189 10.432339 24 6 0 2.181796 5.265566 9.070272 25 6 0 1.276019 5.876138 8.223190 26 6 0 0.193142 9.629452 2.812232 27 6 0 1.221568 9.170868 1.995442 28 6 0 1.318248 9.627102 0.694055 29 6 0 0.425105 10.532922 0.153632 30 6 0 -0.603143 11.000372 0.960316 31 6 0 -0.697118 10.542556 2.259211 32 1 0 4.028950 12.289679 4.956873 33 1 0 0.036009 12.825315 3.949100 34 1 0 0.990442 7.853030 5.328553 35 1 0 -2.085186 8.975607 4.125582 36 1 0 -2.727387 7.232316 8.982244 37 1 0 -1.128347 6.670705 10.482279 38 1 0 0.463844 5.576377 11.987638 39 1 0 3.111377 4.873685 8.683868 40 1 0 1.495472 5.957888 7.169248 41 1 0 1.937458 8.463522 2.382125 42 1 0 0.535746 10.864249 -0.867923 43 1 0 -1.327366 11.713827 0.596303 44 1 0 -0.907520 10.831615 5.209943 45 1 0 0.199426 9.921291 6.243553 46 1 0 -0.412949 6.452163 3.721824 47 1 0 -2.178846 6.518882 3.627760 48 1 0 -1.198191 7.387809 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850263 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382841 3.400837 5.619265 3.013130 0.000000 6 N 6.202827 4.663891 5.722547 3.113442 1.348698 7 N 7.487715 4.497041 5.768015 4.819963 2.185708 8 N 2.551088 5.225521 7.390173 2.792944 4.523879 9 N 9.328286 12.567915 13.213066 9.001405 10.430078 10 C 7.365015 5.124868 5.780575 4.238240 2.077108 11 C 6.296676 3.286666 5.643185 4.142649 1.342506 12 C 3.966940 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752912 3.991089 5.463542 2.909877 5.033095 16 C 1.731084 4.206650 7.104252 2.955660 4.301391 17 C 1.711817 6.243978 9.474006 4.990200 5.952144 18 C 2.538354 6.275259 8.760108 4.096684 5.467549 19 C 8.171469 11.458162 12.306805 7.973113 9.426031 20 C 3.975386 7.547044 9.487658 4.770105 6.243072 21 C 4.688070 8.632368 10.857009 6.107454 7.267979 22 C 6.059508 9.846820 11.668601 6.984099 8.201951 23 C 6.748947 10.107621 11.255398 6.765993 8.246363 24 C 6.284006 9.205105 9.942976 5.590907 7.361960 25 C 4.971932 7.896181 8.987201 4.457669 6.311151 26 C 5.204326 2.363643 3.615496 2.349790 2.869531 27 C 6.352255 3.613391 2.343398 2.640699 3.661746 28 C 7.503185 4.066421 1.344167 4.021821 4.602768 29 C 7.741324 3.611699 2.347519 4.931170 4.929018 30 C 6.834385 2.344108 3.602805 4.781377 4.367508 31 C 5.531728 1.355701 4.055130 3.669497 3.334036 32 H 8.284732 6.170079 6.161516 4.913806 3.115324 33 H 6.208091 2.657116 5.897526 4.684063 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452660 35 H 2.845103 2.360039 6.090268 3.348731 4.011036 36 H 2.442263 7.133301 10.547551 6.047205 6.851760 37 H 4.410328 8.650172 11.382835 6.624787 7.513596 38 H 6.752839 10.705402 12.721197 8.010955 9.060350 39 H 7.106809 9.641881 9.785807 5.757261 7.679420 40 H 4.915328 7.282698 7.965511 3.580331 5.776036 41 H 6.501106 4.497448 2.583663 2.248761 3.931822 42 H 8.765270 4.498088 2.587781 5.970893 5.888813 43 H 7.270610 2.557633 4.499343 5.745425 5.019586 44 H 3.696769 2.323968 6.411787 3.345492 2.051405 45 H 3.625325 3.890270 6.706593 2.568936 2.057892 46 H 4.223602 4.805386 5.409383 2.567832 5.214090 47 H 3.538158 4.576884 6.401152 3.903553 5.931368 48 H 4.648455 3.724714 4.678647 3.272332 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851014 6.688506 0.000000 9 N 9.807963 12.012783 7.606753 0.000000 10 C 1.318946 1.355915 6.152882 10.864177 0.000000 11 C 2.201330 1.318749 5.760650 11.720391 2.083028 12 C 2.440485 3.587388 3.289161 9.909671 3.468228 13 C 3.197756 4.419908 2.953626 9.960088 4.223810 14 C 4.643354 5.818185 2.463187 10.008027 5.714938 15 C 5.690626 6.889103 3.133021 10.287482 6.726465 16 C 4.972339 6.463633 1.301575 8.865605 6.189595 17 C 6.464750 8.097767 2.300819 7.744352 7.717059 18 C 5.742089 7.617916 1.376355 6.843682 7.046267 19 C 8.883552 11.096292 6.464996 1.159436 9.994139 20 C 6.221883 8.289712 2.455755 5.377742 7.517198 21 C 7.231178 9.255831 3.729673 4.819526 8.484360 22 C 7.973872 10.081045 4.867853 3.501386 9.183071 23 C 7.832045 10.037423 5.070811 2.586412 9.013126 24 C 6.911488 9.155912 4.228662 3.501482 8.109298 25 C 6.047841 8.245573 2.849226 4.820530 7.316916 26 C 3.619696 4.165591 4.409661 11.309556 4.257371 27 C 3.999015 4.543962 5.166957 11.523274 4.468935 28 C 4.960902 4.962655 6.509671 12.847513 5.122889 29 C 5.548059 5.067729 7.178360 13.907608 5.570578 30 C 5.277824 4.721625 6.658253 13.739227 5.396355 31 C 4.364496 4.257581 5.336222 12.502399 4.759999 32 H 2.094568 2.144718 6.883996 10.893660 1.077452 33 H 3.224338 2.147066 6.088757 12.467143 3.140598 34 H 3.498950 5.419232 1.960036 8.142844 4.746550 35 H 5.062970 5.866214 3.314875 10.914292 6.005411 36 H 7.352439 8.954770 3.340584 7.705766 8.583126 37 H 7.627604 9.513576 4.076031 5.620160 8.860696 38 H 8.843857 10.901023 5.825756 3.483337 10.020919 39 H 7.088548 9.347199 4.861747 3.484028 8.221100 40 H 5.504719 7.690446 2.492037 5.631846 6.768219 41 H 3.953441 4.920335 4.918830 10.748139 4.542327 42 H 6.459356 5.753498 8.246827 14.915410 6.336227 43 H 6.033105 5.189913 7.413488 14.629169 6.054633 44 H 3.283958 3.899510 3.763486 10.633238 4.107162 45 H 2.619200 4.195461 2.695964 8.930500 3.815045 46 H 5.622609 7.075340 2.924511 9.531925 6.711380 47 H 6.651646 7.841266 3.442870 10.486693 7.717975 48 H 5.879060 6.795459 4.132724 11.228102 6.760458 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867013 3.896916 2.550007 1.529059 0.000000 16 C 5.365618 2.892142 2.503748 1.499663 2.477767 17 C 7.054009 4.644587 4.772102 3.903873 4.682835 18 C 6.703059 4.263562 4.238172 3.656466 4.325930 19 C 10.730294 8.835615 8.880658 8.881282 9.192139 20 C 7.544526 5.242672 5.249534 4.912655 5.438142 21 C 8.531861 6.310368 6.508826 6.131030 6.724972 22 C 9.485893 7.381371 7.567708 7.321292 7.829323 23 C 9.564023 7.548413 7.584616 7.508225 7.869345 24 C 8.698061 6.686251 6.540793 6.558146 6.809235 25 C 7.652257 5.486103 5.286615 5.199988 5.509035 26 C 3.290243 2.527700 1.516850 2.516212 3.004204 27 C 4.024070 3.636014 2.525889 3.554997 3.567799 28 C 4.604464 4.771117 3.793533 4.696151 4.571908 29 C 4.615535 5.106204 4.334308 5.072641 5.081044 30 C 3.981935 4.383944 3.832050 4.406896 4.702365 31 C 3.265968 3.081814 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118612 6.635636 7.563227 33 H 1.077240 2.824274 3.703243 4.709225 5.898740 34 H 4.706210 2.637003 1.919493 2.478745 3.008491 35 H 4.633969 2.753438 2.157452 1.089591 2.153816 36 H 7.918487 5.584738 5.821831 4.936867 5.688520 37 H 8.708507 6.490317 6.815711 6.306895 7.008866 38 H 10.312413 8.254321 8.534760 8.253615 8.805093 39 H 9.001158 7.130181 6.869208 7.025204 7.145110 40 H 7.109452 4.979051 4.551613 4.566330 4.737963 41 H 4.533158 3.895092 2.722534 3.780232 3.653967 42 H 5.438919 6.153209 5.413662 6.115910 6.037269 43 H 4.436844 5.042087 4.676263 5.095519 5.453607 44 H 2.638812 1.086272 2.183353 2.663769 4.134485 45 H 3.272218 1.087342 2.157241 2.846675 4.213369 46 H 6.184344 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827999 7.187681 6.529847 10.533354 7.362483 28 C 6.071488 8.466742 7.874492 11.876160 8.738692 29 C 6.522990 8.911741 8.507681 12.897967 9.517530 30 C 5.829317 8.135361 7.910535 12.681638 9.046930 31 C 4.500261 6.782293 6.560240 11.425884 7.714576 32 H 7.059804 8.502749 7.734139 10.106517 8.040430 33 H 5.473840 7.181837 7.017158 11.439817 8.010360 34 H 2.469335 4.213062 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847726 7.102209 6.268095 9.800316 6.919763 42 H 7.580173 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685095 8.601756 13.554548 9.808964 44 H 3.044470 4.662468 4.599486 9.534958 5.743858 45 H 2.632100 3.930172 3.455485 7.854036 4.314687 46 H 2.745149 4.782141 4.140272 8.473090 5.014246 47 H 2.699052 4.526400 4.395802 9.382523 5.560969 48 H 3.427902 5.713553 5.374892 10.150500 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053641 8.998998 7.884244 6.673713 27 C 8.706291 9.618487 9.368546 8.137975 7.045782 28 C 10.083286 10.999959 10.732049 9.483128 8.411860 29 C 10.820296 11.833708 11.693545 10.504165 9.355611 30 C 10.279740 11.387015 11.407194 10.315778 9.085062 31 C 8.923798 10.050476 10.126105 9.084344 7.825456 32 H 8.968652 9.532374 9.245849 8.346867 7.705904 33 H 8.977995 10.028278 10.214247 9.379797 8.252062 34 H 5.148629 6.027095 5.843527 4.702632 3.516898 35 H 6.802563 8.064264 8.377793 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086442 8.704396 7.417407 6.422624 42 H 11.894843 12.899588 12.733651 11.524862 10.396037 43 H 10.990780 12.148259 12.253180 11.211710 9.951162 44 H 6.708164 7.877765 8.206311 7.444925 6.197116 45 H 5.311062 6.356365 6.567987 5.796197 4.630472 46 H 6.362430 7.338250 7.212592 6.061897 4.842180 47 H 6.749068 7.894660 8.045008 7.085685 5.785083 48 H 7.780554 8.868226 8.852720 7.736814 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137092 5.135995 5.710415 6.256598 6.252285 33 H 3.395689 4.310141 4.740045 4.451072 3.559742 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234971 8.256369 9.528706 9.938642 9.113835 37 H 8.326472 9.154197 10.513584 11.136018 10.473283 38 H 10.034379 10.646055 12.028441 12.830142 12.335316 39 H 8.099971 8.171426 9.468232 10.583382 10.535047 40 H 5.844659 6.096436 7.444640 8.443666 8.269321 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198108 5.176692 5.237499 4.263854 45 H 3.443716 4.433324 5.668796 6.124718 5.451709 46 H 3.360040 3.611565 4.716425 5.485156 5.324313 47 H 3.995879 4.610890 5.522437 5.912922 5.448105 48 H 2.664136 3.038785 3.795161 4.214833 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715377 0.000000 33 H 2.933290 4.152841 0.000000 34 H 4.416138 5.390226 5.247614 0.000000 35 H 2.804533 7.004054 4.398962 3.488095 0.000000 36 H 7.763946 9.350328 8.015643 5.249475 5.199870 37 H 9.099233 9.418105 9.050822 5.696319 6.829035 38 H 10.984219 10.354229 10.832739 7.057185 8.936680 39 H 9.376404 8.350413 9.752145 4.963164 8.037911 40 H 7.066477 7.169707 7.724050 2.689754 5.584948 41 H 3.358345 5.063906 5.009607 3.154518 4.414016 42 H 3.376745 6.939926 5.224867 6.904383 5.947381 43 H 2.129402 6.930822 3.786218 6.532395 4.530778 44 H 2.972313 5.153517 2.540632 3.533879 2.451020 45 H 4.130950 4.682955 3.704669 2.395963 3.255699 46 H 4.353309 7.438575 6.392987 2.552158 3.054041 47 H 4.500932 8.579357 6.691781 3.836278 2.508405 48 H 3.199535 7.594368 5.775828 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844538 10.137703 7.346903 5.421264 42 H 10.993851 12.214013 13.900799 11.565356 9.465177 43 H 9.610828 11.099785 13.062896 11.484716 9.181659 44 H 5.522420 6.720080 8.685351 7.982269 5.776371 45 H 4.826722 5.504188 7.207129 6.317668 4.271442 46 H 5.799765 6.801713 8.358196 6.287634 3.971285 47 H 5.429584 6.936212 8.818145 7.500491 5.133952 48 H 6.718150 8.072202 9.856835 7.990646 5.625351 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246962 4.715956 0.000000 45 H 4.478446 7.181600 6.118473 1.767023 0.000000 46 H 3.371168 6.436793 6.187904 4.651741 4.332317 47 H 4.719871 6.816332 6.074718 4.766470 4.906622 48 H 3.315581 5.103893 4.705190 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842244844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443714017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000007 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1302 830. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000267 0.000005880 0.000002303 2 9 0.000003016 0.000004388 0.000002013 3 9 -0.000002833 -0.000002591 -0.000001399 4 8 -0.000001170 -0.000001429 -0.000000575 5 7 0.000004796 -0.000001278 0.000000023 6 7 0.000004497 -0.000003778 -0.000000863 7 7 0.000007658 -0.000003093 -0.000000350 8 7 -0.000001479 0.000001387 0.000000133 9 7 -0.000003645 -0.000007669 -0.000003377 10 6 0.000006618 -0.000004878 -0.000001253 11 6 0.000006580 -0.000001300 0.000000383 12 6 0.000003332 0.000000692 0.000000603 13 6 0.000000238 0.000000980 0.000000221 14 6 -0.000001175 0.000003266 0.000001211 15 6 -0.000004218 0.000003469 0.000000866 16 6 -0.000001056 0.000003307 0.000001064 17 6 -0.000000276 0.000004269 0.000001645 18 6 -0.000001220 0.000001708 0.000000778 19 6 -0.000003459 -0.000005885 -0.000002886 20 6 -0.000001639 -0.000000198 -0.000000270 21 6 -0.000000808 -0.000000000 0.000000005 22 6 -0.000001274 -0.000001880 -0.000000937 23 6 -0.000002687 -0.000004083 -0.000001825 24 6 -0.000003565 -0.000004344 -0.000002001 25 6 -0.000002895 -0.000002456 -0.000001278 26 6 0.000000095 0.000000906 0.000000210 27 6 -0.000001537 -0.000000864 -0.000000310 28 6 -0.000001408 -0.000000882 -0.000000471 29 6 -0.000000154 0.000001043 0.000000298 30 6 0.000001247 0.000002778 0.000001425 31 6 0.000001668 0.000002453 0.000001278 32 1 0.000006827 -0.000006910 -0.000001900 33 1 0.000007139 0.000000900 0.000001159 34 1 -0.000001331 -0.000001177 -0.000000707 35 1 -0.000000093 0.000004850 0.000001933 36 1 0.000000176 0.000005051 0.000002022 37 1 0.000000204 0.000001733 0.000000683 38 1 -0.000000747 -0.000001647 -0.000000779 39 1 -0.000004582 -0.000006015 -0.000002885 40 1 -0.000003631 -0.000002606 -0.000001460 41 1 -0.000002391 -0.000002363 -0.000001224 42 1 -0.000000240 0.000001008 0.000000323 43 1 0.000002441 0.000004246 0.000001908 44 1 0.000004301 0.000002380 0.000001466 45 1 0.000003249 0.000000077 0.000000362 46 1 -0.000005258 0.000001809 0.000000089 47 1 -0.000005174 0.000005191 0.000001429 48 1 -0.000004407 0.000003554 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007669 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000067 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= 3.14D-11 DEPred=-1.05D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00241 0.00289 0.00346 0.00698 Eigenvalues --- 0.00842 0.01134 0.01342 0.01685 0.01768 Eigenvalues --- 0.01827 0.01891 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02238 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02301 0.02313 0.02317 0.02329 0.02540 Eigenvalues --- 0.02604 0.02670 0.03401 0.03832 0.04729 Eigenvalues --- 0.04846 0.04981 0.05391 0.05450 0.05595 Eigenvalues --- 0.05696 0.05923 0.05974 0.06562 0.06948 Eigenvalues --- 0.07564 0.08327 0.08446 0.09603 0.12739 Eigenvalues --- 0.14856 0.15553 0.15837 0.15895 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16034 0.16078 0.16181 0.16471 0.17111 Eigenvalues --- 0.19232 0.19524 0.20934 0.22053 0.22257 Eigenvalues --- 0.22848 0.22888 0.23121 0.23643 0.24052 Eigenvalues --- 0.24246 0.24669 0.24969 0.25010 0.25057 Eigenvalues --- 0.25241 0.25687 0.25844 0.26470 0.26575 Eigenvalues --- 0.29518 0.30069 0.30508 0.31307 0.32609 Eigenvalues --- 0.33804 0.34160 0.34830 0.34947 0.34994 Eigenvalues --- 0.35064 0.35124 0.35382 0.35851 0.35950 Eigenvalues --- 0.35989 0.36011 0.36040 0.36064 0.36177 Eigenvalues --- 0.36418 0.36500 0.36643 0.37359 0.38549 Eigenvalues --- 0.39203 0.40288 0.41386 0.42471 0.42924 Eigenvalues --- 0.43261 0.43887 0.46130 0.46282 0.46979 Eigenvalues --- 0.47077 0.47331 0.47635 0.47979 0.48352 Eigenvalues --- 0.48846 0.49527 0.50755 0.52154 0.52830 Eigenvalues --- 0.53524 0.53921 0.54665 0.55830 0.60199 Eigenvalues --- 0.63693 0.67519 1.29167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.84622215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31562112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 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-0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.674453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902673 8.103449 6.707370 2 9 0 -1.697021 11.031319 3.033296 3 9 0 2.321709 9.168314 -0.073659 4 8 0 1.177110 8.315106 4.493245 5 7 0 1.079476 11.286966 4.980486 6 7 0 2.365741 11.070381 5.323412 7 7 0 2.157510 13.025863 4.211459 8 7 0 -0.480708 7.326348 6.511793 9 7 0 3.577533 4.015264 12.028136 10 6 0 2.968053 12.140479 4.842031 11 6 0 0.976230 12.449069 4.316273 12 6 0 0.046911 10.313931 5.241095 13 6 0 0.063431 9.133619 4.239871 14 6 0 -1.258349 8.319579 4.396127 15 6 0 -1.263057 7.089956 3.487268 16 6 0 -1.428185 7.895643 5.824560 17 6 0 -2.170567 7.374908 8.072495 18 6 0 -0.877299 7.027788 7.795510 19 6 0 2.820978 4.525264 11.312724 20 6 0 0.069027 6.385152 8.712400 21 6 0 -0.209740 6.269801 10.078404 22 6 0 0.686088 5.658956 10.933823 23 6 0 1.889903 5.153155 10.432319 24 6 0 2.181751 5.265460 9.070237 25 6 0 1.275979 5.876051 8.223163 26 6 0 0.193142 9.629455 2.812231 27 6 0 1.221584 9.170883 1.995455 28 6 0 1.318267 9.627107 0.694064 29 6 0 0.425113 10.532906 0.153625 30 6 0 -0.603151 11.000345 0.960296 31 6 0 -0.697128 10.542538 2.259194 32 1 0 4.028907 12.289734 4.956981 33 1 0 0.036002 12.825296 3.949024 34 1 0 0.990446 7.853056 5.328568 35 1 0 -2.085188 8.975585 4.125568 36 1 0 -2.727356 7.232381 8.982268 37 1 0 -1.128258 6.670853 10.482306 38 1 0 0.463923 5.576491 11.987653 39 1 0 3.111295 4.873508 8.683816 40 1 0 1.495398 5.957746 7.169209 41 1 0 1.937484 8.463552 2.382150 42 1 0 0.535757 10.864226 -0.867932 43 1 0 -1.327383 11.713783 0.596270 44 1 0 -0.907555 10.831626 5.209915 45 1 0 0.199377 9.921317 6.243552 46 1 0 -0.412910 6.452162 3.721844 47 1 0 -2.178807 6.518857 3.627762 48 1 0 -1.198152 7.387788 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850242 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646695 4.215435 4.784839 0.000000 5 N 5.382789 3.400858 5.619271 3.013120 0.000000 6 N 6.202758 4.663925 5.722602 3.113448 1.348698 7 N 7.487668 4.497074 5.768005 4.819940 2.185708 8 N 2.551088 5.225531 7.390167 2.792944 4.523889 9 N 9.328284 12.567940 13.213042 9.001403 10.430116 10 C 7.364953 5.124907 5.780617 4.238232 2.077108 11 C 6.296638 3.286688 5.643152 4.142623 1.342506 12 C 3.966893 2.903502 5.893535 2.414939 1.442534 13 C 3.993441 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066476 5.789314 2.437398 3.822602 15 C 3.752941 3.991086 5.463545 2.909879 5.033096 16 C 1.731084 4.206649 7.104251 2.955657 4.301383 17 C 1.711817 6.243967 9.474001 4.990185 5.952101 18 C 2.538353 6.275261 8.760099 4.096674 5.467535 19 C 8.171467 11.458185 12.306783 7.973111 9.426064 20 C 3.975386 7.547054 9.487645 4.770098 6.243074 21 C 4.688073 8.632358 10.856979 6.107423 7.267929 22 C 6.059509 9.846818 11.668569 6.984073 8.201919 23 C 6.748946 10.107640 11.255378 6.765989 8.246389 24 C 6.284003 9.205143 9.942972 5.590930 7.362039 25 C 4.971928 7.896217 8.987202 4.457695 6.311226 26 C 5.204313 2.363644 3.615496 2.349790 2.869540 27 C 6.352248 3.613391 2.343398 2.640699 3.661750 28 C 7.503180 4.066421 1.344167 4.021822 4.602778 29 C 7.741317 3.611699 2.347519 4.931170 4.929034 30 C 6.834374 2.344107 3.602805 4.781377 4.367529 31 C 5.531713 1.355701 4.055129 3.669497 3.334055 32 H 8.284663 6.170124 6.161585 4.913804 3.115324 33 H 6.208069 2.657119 5.897453 4.684028 2.125843 34 H 4.137653 4.753116 5.717187 0.972676 3.452655 35 H 2.845102 2.360037 6.090271 3.348731 4.011042 36 H 2.442265 7.133288 10.547545 6.047187 6.851707 37 H 4.410332 8.650140 11.382794 6.624737 7.513496 38 H 6.752843 10.705389 12.721157 8.010918 9.060289 39 H 7.106805 9.641936 9.785815 5.757305 7.679544 40 H 4.915320 7.282751 7.965531 3.580396 5.776166 41 H 6.501101 4.497448 2.583663 2.248762 3.931818 42 H 8.765265 4.498087 2.587781 5.970893 5.888830 43 H 7.270597 2.557632 4.499343 5.745425 5.019610 44 H 3.696730 2.323963 6.411779 3.345492 2.051406 45 H 3.625257 3.890267 6.706599 2.568939 2.057890 46 H 4.223628 4.805384 5.409387 2.567836 5.214089 47 H 3.538206 4.576880 6.401155 3.903556 5.931369 48 H 4.648481 3.724710 4.678649 3.272333 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688512 0.000000 9 N 9.807979 12.012818 7.606750 0.000000 10 C 1.318946 1.355915 6.152879 10.864193 0.000000 11 C 2.201330 1.318749 5.760664 11.720439 2.083029 12 C 2.440485 3.587388 3.289181 9.909714 3.468227 13 C 3.197771 4.419902 2.953632 9.960098 4.223817 14 C 4.643361 5.818187 2.463184 10.008020 5.714944 15 C 5.690640 6.889102 3.133002 10.287442 6.726475 16 C 4.972321 6.463625 1.301575 8.865603 6.189580 17 C 6.464679 8.097724 2.300820 7.744351 7.716993 18 C 5.742050 7.617900 1.376355 6.843680 7.046232 19 C 8.883561 11.096321 6.464994 1.159436 9.994148 20 C 6.221857 8.289709 2.455754 5.377740 7.517174 21 C 7.231087 9.255770 3.729668 4.819526 8.484270 22 C 7.973798 10.081000 4.867849 3.501386 9.182997 23 C 7.832044 10.037442 5.070808 2.586411 9.013126 24 C 6.911559 9.155990 4.228662 3.501481 8.109370 25 C 6.047908 8.245646 2.849228 4.820529 7.316982 26 C 3.619735 4.165593 4.409664 11.309560 4.257401 27 C 3.999061 4.543953 5.166955 11.523264 4.468965 28 C 4.960958 4.962655 6.509668 12.847500 5.122935 29 C 5.548118 5.067746 7.178359 13.907604 5.570636 30 C 5.277879 4.721656 6.658255 13.739234 5.396412 31 C 4.364541 4.257605 5.336226 12.502411 4.760044 32 H 2.094568 2.144718 6.883987 10.893660 1.077452 33 H 3.224338 2.147066 6.088777 12.467203 3.140598 34 H 3.498948 5.419215 1.960035 8.142842 4.746540 35 H 5.062980 5.866226 3.314877 10.914293 6.005424 36 H 7.352354 8.954717 3.340584 7.705763 8.583046 37 H 7.627455 9.513461 4.076024 5.620161 8.860546 38 H 8.843746 10.900944 5.825751 3.483337 10.020805 39 H 7.088681 9.347330 4.861749 3.484026 8.221235 40 H 5.504861 7.690576 2.492040 5.631847 6.768357 41 H 3.953477 4.920311 4.918825 10.748120 4.542343 42 H 6.459418 5.753518 8.246825 14.915403 6.336289 43 H 6.033159 5.189954 7.413491 14.629182 6.054694 44 H 3.283955 3.899515 3.763516 10.633294 4.107162 45 H 2.619187 4.195461 2.695984 8.930555 3.815037 46 H 5.622621 7.075332 2.924485 9.531873 6.711384 47 H 6.651655 7.841267 3.442850 10.486645 7.717982 48 H 5.879084 6.795460 4.132707 11.228060 6.760477 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.696000 2.528857 1.560186 0.000000 15 C 5.867006 3.896915 2.550008 1.529058 0.000000 16 C 5.365615 2.892137 2.503745 1.499663 2.477768 17 C 7.053981 4.644555 4.772088 3.903874 4.682850 18 C 6.703056 4.263560 4.238168 3.656464 4.325925 19 C 10.730336 8.835655 8.880667 8.881275 9.192102 20 C 7.544538 5.242686 5.249535 4.912652 5.438125 21 C 8.531825 6.310342 6.508805 6.131023 6.724968 22 C 9.485873 7.381361 7.567693 7.321285 7.829310 23 C 9.564057 7.548446 7.584623 7.508219 7.869313 24 C 8.698143 6.686324 6.540823 6.558143 6.809187 25 C 7.652333 5.486175 5.286647 5.199986 5.508990 26 C 3.290227 2.527701 1.516850 2.516213 3.004205 27 C 4.024041 3.636014 2.525889 3.554999 3.567801 28 C 4.604439 4.771118 3.793533 4.696152 4.571910 29 C 4.615522 5.106206 4.334308 5.072641 5.081044 30 C 3.981937 4.383946 3.832050 4.406895 4.702362 31 C 3.265971 3.081816 2.546878 3.134166 3.707933 32 H 3.123257 4.454303 5.118624 6.635644 7.563242 33 H 1.077240 2.824273 3.703218 4.709218 5.898721 34 H 4.706196 2.637009 1.919494 2.478744 3.008486 35 H 4.633976 2.753437 2.157453 1.089591 2.153817 36 H 7.918453 5.584701 5.821815 4.936869 5.688539 37 H 8.708422 6.490249 6.815668 6.306885 7.008878 38 H 10.312365 8.254289 8.534734 8.253607 8.805088 39 H 9.001281 7.130287 6.869255 7.025203 7.145048 40 H 7.109575 4.979166 4.551672 4.566330 4.737896 41 H 4.533121 3.895091 2.722534 3.780235 3.653972 42 H 5.438908 6.153211 5.413662 6.115910 6.037268 43 H 4.436857 5.042089 4.676263 5.095517 5.453603 44 H 2.638820 1.086271 2.183352 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846667 4.213363 46 H 6.184331 4.175263 2.772267 2.157932 1.088373 47 H 6.752461 4.686070 3.498470 2.163383 1.088343 48 H 5.818615 4.236242 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715878 6.598111 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218305 0.000000 21 C 4.714144 3.014926 2.496354 3.708396 1.398922 22 C 5.964686 4.392285 3.763892 2.446749 2.417197 23 C 6.305743 5.195419 4.257278 1.426976 2.791331 24 C 5.521224 4.938414 3.753467 2.446477 2.417718 25 C 4.140598 3.761377 2.479111 3.709048 1.398310 26 C 3.835222 6.191969 5.722551 10.257517 6.734456 27 C 4.827998 7.187673 6.529840 10.533344 7.362475 28 C 6.071487 8.466736 7.874485 11.876148 8.738683 29 C 6.522988 8.911735 8.507676 12.897962 9.517526 30 C 5.829315 8.135353 7.910532 12.681644 9.046930 31 C 4.500259 6.782284 6.560238 11.425894 7.714578 32 H 7.059786 8.502672 7.734093 10.106511 8.040393 33 H 5.473843 7.181831 7.017170 11.439873 8.010387 34 H 2.469331 4.213047 3.202397 7.087677 3.801851 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478345 1.076111 2.207479 6.598751 2.934346 37 H 4.825419 2.718325 2.721995 4.570515 2.155849 38 H 6.851442 5.050080 4.634566 2.667642 3.396640 39 H 6.157558 5.876120 4.619404 2.667717 3.397246 40 H 3.756443 4.032813 2.677114 4.580162 2.144446 41 H 4.847724 7.102201 6.268085 9.800298 6.919750 42 H 7.580171 9.971497 9.579677 13.920239 10.585967 43 H 6.474826 8.685087 8.601755 13.554560 9.808967 44 H 3.044476 4.662452 4.599500 9.535011 5.743888 45 H 2.632084 3.930123 3.455476 7.854087 4.314703 46 H 2.745148 4.782153 4.140261 8.473041 5.014220 47 H 2.699055 4.526428 4.395800 9.382478 5.560951 48 H 3.427902 5.713567 5.374886 10.150461 6.474965 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015413 9.053624 8.999000 7.884266 6.673736 27 C 8.706264 9.618462 9.368536 8.137984 7.045795 28 C 10.083260 10.999933 10.732037 9.483134 8.411869 29 C 10.820275 11.833688 11.693541 10.504177 9.355625 30 C 10.279723 11.387002 11.407198 10.315799 9.085084 31 C 8.923781 10.050465 10.126113 9.084371 7.825482 32 H 8.968539 9.532277 9.245833 8.346933 7.705964 33 H 8.977984 10.028282 10.214295 9.379881 8.252140 34 H 5.148600 6.027071 5.843523 4.702653 3.516924 35 H 6.802560 8.064262 8.377794 7.511427 6.139612 36 H 2.909719 4.235071 5.267344 5.289220 4.294481 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136410 1.079647 41 H 8.285858 9.086411 8.704380 7.417410 6.422631 42 H 11.894821 12.899567 12.733645 11.524872 10.396048 43 H 10.990765 12.148250 12.253189 11.211735 9.951186 44 H 6.708157 7.877774 8.206358 7.445005 6.197193 45 H 5.311029 6.356354 6.568030 5.796288 4.630562 46 H 6.362420 7.338230 7.212548 6.061834 4.842120 47 H 6.749077 7.894655 8.044970 7.085619 5.785020 48 H 7.780548 8.868211 8.852687 7.736767 6.467228 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373279 2.710990 2.385988 1.380418 32 H 5.137133 5.136043 5.710483 6.256677 6.252358 33 H 3.395643 4.310079 4.739977 4.451013 3.559699 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709832 3.938308 4.876803 4.950070 4.039187 36 H 7.234959 8.256360 9.528699 9.938635 9.113826 37 H 8.326432 9.154155 10.513544 11.135981 10.473248 38 H 10.034351 10.646020 12.028406 12.830113 12.335293 39 H 8.100010 8.171451 9.468252 10.583408 10.535084 40 H 5.844705 6.096471 7.444668 8.443697 8.269360 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370942 2.159085 1.079825 44 H 2.899248 4.198102 5.176684 5.237491 4.263847 45 H 3.443717 4.433328 5.668800 6.124722 5.451711 46 H 3.360042 3.611569 4.716429 5.485156 5.324312 47 H 3.995879 4.610892 5.522438 5.912920 5.448101 48 H 2.664136 3.038787 3.795161 4.214831 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715432 0.000000 33 H 2.933256 4.152842 0.000000 34 H 4.416138 5.390216 5.247597 0.000000 35 H 2.804532 7.004069 4.398964 3.488095 0.000000 36 H 7.763935 9.350233 8.015634 5.249458 5.199873 37 H 9.099197 9.417930 9.050770 5.696273 6.829028 38 H 10.984197 10.354086 10.832721 7.057152 8.936677 39 H 9.376447 8.350552 9.752262 4.963204 8.037916 40 H 7.066522 7.169846 7.724162 2.689821 5.584953 41 H 3.358345 5.063939 5.009544 3.154515 4.414020 42 H 3.376745 6.940013 5.224808 6.904382 5.947382 43 H 2.129402 6.930899 3.786191 6.532395 4.530777 44 H 2.972306 5.153515 2.540643 3.533888 2.451022 45 H 4.130950 4.682944 3.704679 2.395973 3.255688 46 H 4.353309 7.438585 6.392962 2.552151 3.054042 47 H 4.500929 8.579368 6.691769 3.836274 2.508404 48 H 3.199531 7.594396 5.775799 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263304 0.000000 38 H 4.685998 2.449232 0.000000 39 H 6.304221 4.943564 4.291632 0.000000 40 H 4.769018 4.285873 4.942338 2.465914 0.000000 41 H 8.175455 8.844494 10.137663 7.346921 5.421295 42 H 10.993845 12.213976 13.900768 11.565379 9.465204 43 H 9.610819 11.099752 13.062876 11.484756 9.181698 44 H 5.522398 6.720033 8.685340 7.982375 5.776480 45 H 4.826666 5.504104 7.207093 6.317794 4.271581 46 H 5.799781 6.801720 8.358184 6.287555 3.971198 47 H 5.429619 6.936248 8.818155 7.500402 5.133856 48 H 6.718168 8.072210 9.856827 7.990586 5.625291 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658141 6.246954 4.715949 0.000000 45 H 4.478451 7.181604 6.118474 1.767023 0.000000 46 H 3.371175 6.436793 6.187901 4.651745 4.332314 47 H 4.719877 6.816329 6.074712 4.766473 4.906614 48 H 3.315585 5.103891 4.705185 4.427658 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841999549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443468758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 0.000023 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000013 0.000005857 0.000002356 2 9 0.000002947 0.000004452 0.000002087 3 9 -0.000002893 -0.000002590 -0.000001327 4 8 -0.000000818 -0.000001332 -0.000000814 5 7 0.000005160 -0.000001215 0.000000099 6 7 0.000005015 -0.000003997 -0.000001021 7 7 0.000007680 -0.000003240 -0.000000376 8 7 -0.000001528 0.000001275 0.000000427 9 7 -0.000003724 -0.000007617 -0.000003416 10 6 0.000006150 -0.000004849 -0.000001081 11 6 0.000006532 -0.000000944 0.000000278 12 6 0.000003159 0.000000508 0.000000625 13 6 -0.000000037 0.000000599 0.000000419 14 6 -0.000001007 0.000003416 0.000001102 15 6 -0.000004258 0.000003490 0.000000894 16 6 -0.000000846 0.000003210 0.000001420 17 6 -0.000000272 0.000004171 0.000001554 18 6 -0.000001020 0.000001889 0.000000452 19 6 -0.000003262 -0.000005956 -0.000002766 20 6 -0.000001656 -0.000000220 -0.000000334 21 6 -0.000000915 0.000000033 -0.000000062 22 6 -0.000001398 -0.000001907 -0.000000908 23 6 -0.000002617 -0.000004130 -0.000001886 24 6 -0.000003504 -0.000004284 -0.000002027 25 6 -0.000002985 -0.000002368 -0.000001315 26 6 0.000000281 0.000000718 0.000000502 27 6 -0.000001105 -0.000001052 -0.000000689 28 6 -0.000001632 -0.000000696 -0.000000470 29 6 0.000000012 0.000000889 0.000000395 30 6 0.000001443 0.000002789 0.000001108 31 6 0.000001127 0.000002968 0.000001092 32 1 0.000006789 -0.000006955 -0.000001950 33 1 0.000007050 0.000000997 0.000001192 34 1 -0.000001504 -0.000001323 -0.000000527 35 1 -0.000000166 0.000004937 0.000001869 36 1 0.000000144 0.000005112 0.000001996 37 1 0.000000210 0.000001615 0.000000685 38 1 -0.000000788 -0.000001690 -0.000000717 39 1 -0.000004549 -0.000005963 -0.000002883 40 1 -0.000003586 -0.000002569 -0.000001408 41 1 -0.000002442 -0.000002378 -0.000001202 42 1 -0.000000278 0.000001000 0.000000409 43 1 0.000002471 0.000004215 0.000001965 44 1 0.000004119 0.000002473 0.000001410 45 1 0.000003273 0.000000070 0.000000435 46 1 -0.000005193 0.000001803 0.000000128 47 1 -0.000005174 0.000005201 0.000001444 48 1 -0.000004416 0.000003588 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007680 RMS 0.000002882 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 0.000000079 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 DE= -1.05D-11 DEPred=-4.67D-11 R= 2.24D-01 Trust test= 2.24D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00237 0.00323 0.00355 0.00693 Eigenvalues --- 0.00847 0.01145 0.01358 0.01686 0.01775 Eigenvalues --- 0.01831 0.01899 0.01954 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02240 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02302 0.02313 0.02317 0.02329 0.02552 Eigenvalues --- 0.02605 0.02679 0.03402 0.03860 0.04730 Eigenvalues --- 0.04851 0.04977 0.05392 0.05460 0.05595 Eigenvalues --- 0.05697 0.05941 0.05977 0.06572 0.07014 Eigenvalues --- 0.07583 0.08359 0.08468 0.09607 0.12755 Eigenvalues --- 0.14884 0.15577 0.15869 0.15894 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16036 0.16081 0.16181 0.16494 0.17097 Eigenvalues --- 0.19228 0.19546 0.20932 0.22052 0.22258 Eigenvalues --- 0.22852 0.22911 0.23117 0.23648 0.24049 Eigenvalues --- 0.24247 0.24670 0.24966 0.25011 0.25045 Eigenvalues --- 0.25239 0.25682 0.25859 0.26463 0.26624 Eigenvalues --- 0.29564 0.30067 0.30566 0.31380 0.32602 Eigenvalues --- 0.33817 0.34167 0.34859 0.34954 0.34997 Eigenvalues --- 0.35071 0.35131 0.35386 0.35853 0.35951 Eigenvalues --- 0.35989 0.36010 0.36042 0.36068 0.36182 Eigenvalues --- 0.36416 0.36500 0.36653 0.37356 0.38569 Eigenvalues --- 0.39218 0.40283 0.41439 0.42458 0.42923 Eigenvalues --- 0.43294 0.43967 0.46128 0.46270 0.47041 Eigenvalues --- 0.47092 0.47331 0.47640 0.47974 0.48350 Eigenvalues --- 0.48844 0.49549 0.50800 0.52179 0.52916 Eigenvalues --- 0.53590 0.53949 0.54654 0.55810 0.60210 Eigenvalues --- 0.63709 0.67465 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.19723740D-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: 0.50304 0.49696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 -0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 -0.00000 0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 -0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 0.00000 -0.00000 0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 0.00000 2.08567 A47 2.20820 0.00000 -0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 0.00000 -0.00000 2.11557 A49 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 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 0.000033 0.000004 NO Predicted change in Energy=-4.502707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103428 6.707364 2 9 0 -1.697008 11.031335 3.033309 3 9 0 2.321690 9.168301 -0.073671 4 8 0 1.177106 8.315092 4.493237 5 7 0 1.079493 11.286956 4.980481 6 7 0 2.365763 11.070359 5.323383 7 7 0 2.157525 13.025853 4.211453 8 7 0 -0.480710 7.326355 6.511797 9 7 0 3.577541 4.015299 12.028152 10 6 0 2.968074 12.140458 4.842002 11 6 0 0.976244 12.449066 4.316280 12 6 0 0.046926 10.313925 5.241098 13 6 0 0.063432 9.133615 4.239871 14 6 0 -1.258353 8.319585 4.396130 15 6 0 -1.263074 7.089964 3.487267 16 6 0 -1.428188 7.895644 5.824562 17 6 0 -2.170579 7.374885 8.072488 18 6 0 -0.877305 7.027781 7.795510 19 6 0 2.820983 4.525291 11.312737 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209768 6.269754 10.078397 22 6 0 0.686062 5.658918 10.933819 23 6 0 1.889905 5.153171 10.432328 24 6 0 2.181778 5.265522 9.070255 25 6 0 1.276003 5.876104 8.223177 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221575 9.170874 1.995448 28 6 0 1.318256 9.627101 0.694059 29 6 0 0.425108 10.532911 0.153627 30 6 0 -0.603148 11.000357 0.960304 31 6 0 -0.697124 10.542547 2.259201 32 1 0 4.028931 12.289705 4.956935 33 1 0 0.036012 12.825304 3.949052 34 1 0 0.990442 7.853045 5.328562 35 1 0 -2.085188 8.975598 4.125576 36 1 0 -2.727372 7.232349 8.982257 37 1 0 -1.128310 6.670761 10.482291 38 1 0 0.463877 5.576417 11.987642 39 1 0 3.111344 4.873612 8.683843 40 1 0 1.495443 5.957833 7.169231 41 1 0 1.937469 8.463535 2.382138 42 1 0 0.535750 10.864232 -0.867930 43 1 0 -1.327375 11.713803 0.596284 44 1 0 -0.907538 10.831624 5.209927 45 1 0 0.199399 9.921307 6.243553 46 1 0 -0.412930 6.452165 3.721835 47 1 0 -2.178827 6.518871 3.627764 48 1 0 -1.198175 7.387799 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382817 3.400850 5.619270 3.013123 0.000000 6 N 6.202791 4.663912 5.722583 3.113445 1.348698 7 N 7.487694 4.497060 5.768010 4.819947 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523884 9 N 9.328285 12.567929 13.213051 9.001403 10.430097 10 C 7.364984 5.124891 5.780603 4.238234 2.077108 11 C 6.296660 3.286678 5.643165 4.142632 1.342506 12 C 3.966918 2.903500 5.893536 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752926 3.991087 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243975 9.474003 4.990193 5.952124 18 C 2.538353 6.275262 8.760102 4.096679 5.467543 19 C 8.171468 11.458175 12.306791 7.973111 9.426047 20 C 3.975386 7.547052 9.487650 4.770102 6.243074 21 C 4.688072 8.632369 10.856994 6.107441 7.267961 22 C 6.059509 9.846824 11.668585 6.984088 8.201941 23 C 6.748947 10.107633 11.255386 6.765990 8.246376 24 C 6.284005 9.205123 9.942969 5.590915 7.361994 25 C 4.971930 7.896198 8.987197 4.457679 6.311182 26 C 5.204320 2.363644 3.615496 2.349790 2.869537 27 C 6.352252 3.613391 2.343398 2.640698 3.661749 28 C 7.503183 4.066421 1.344167 4.021821 4.602775 29 C 7.741321 3.611699 2.347519 4.931170 4.929029 30 C 6.834381 2.344107 3.602805 4.781377 4.367521 31 C 5.531722 1.355701 4.055130 3.669497 3.334048 32 H 8.284697 6.170106 6.161561 4.913804 3.115324 33 H 6.208086 2.657117 5.897481 4.684041 2.125844 34 H 4.137659 4.753115 5.717187 0.972676 3.452656 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133297 10.547547 6.047196 6.851735 37 H 4.410330 8.650165 11.382817 6.624766 7.513559 38 H 6.752841 10.705403 12.721178 8.010939 9.060329 39 H 7.106807 9.641905 9.785804 5.757277 7.679472 40 H 4.915325 7.282720 7.965514 3.580356 5.776088 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888825 43 H 7.270606 2.557632 4.499343 5.745425 5.019601 44 H 3.696753 2.323965 6.411783 3.345492 2.051406 45 H 3.625290 3.890268 6.706597 2.568938 2.057890 46 H 4.223615 4.805385 5.409381 2.567834 5.214088 47 H 3.538181 4.576883 6.401152 3.903554 5.931368 48 H 4.648467 3.724712 4.678647 3.272334 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688509 0.000000 9 N 9.807966 12.012798 7.606751 0.000000 10 C 1.318946 1.355915 6.152878 10.864180 0.000000 11 C 2.201330 1.318749 5.760658 11.720415 2.083028 12 C 2.440485 3.587388 3.289172 9.909695 3.468227 13 C 3.197765 4.419904 2.953630 9.960093 4.223815 14 C 4.643358 5.818186 2.463186 10.008023 5.714941 15 C 5.690635 6.889102 3.133011 10.287461 6.726471 16 C 4.972329 6.463629 1.301575 8.865604 6.189587 17 C 6.464712 8.097748 2.300820 7.744352 7.717025 18 C 5.742068 7.617909 1.376355 6.843681 7.046248 19 C 8.883552 11.096304 6.464995 1.159436 9.994139 20 C 6.221867 8.289711 2.455755 5.377741 7.517183 21 C 7.231136 9.255808 3.729671 4.819526 8.484319 22 C 7.973837 10.081029 4.867852 3.501386 9.183037 23 C 7.832041 10.037431 5.070809 2.586411 9.013122 24 C 6.911514 9.155942 4.228662 3.501481 8.109323 25 C 6.047865 8.245601 2.849226 4.820530 7.316938 26 C 3.619721 4.165592 4.409663 11.309558 4.257389 27 C 3.999045 4.543957 5.166955 11.523267 4.468954 28 C 4.960938 4.962655 6.509669 12.847504 5.122919 29 C 5.548097 5.067740 7.178359 13.907604 5.570615 30 C 5.277859 4.721644 6.658255 13.739231 5.396391 31 C 4.364524 4.257595 5.336225 12.502405 4.760027 32 H 2.094568 2.144718 6.883989 10.893652 1.077452 33 H 3.224338 2.147066 6.088769 12.467176 3.140598 34 H 3.498949 5.419221 1.960035 8.142843 4.746544 35 H 5.062976 5.866221 3.314876 10.914292 6.005418 36 H 7.352394 8.954746 3.340584 7.705765 8.583085 37 H 7.627538 9.513533 4.076029 5.620160 8.860632 38 H 8.843807 10.900994 5.825754 3.483337 10.020869 39 H 7.088600 9.347250 4.861747 3.484027 8.221150 40 H 5.504774 7.690495 2.492037 5.631846 6.768271 41 H 3.953465 4.920321 4.918826 10.748127 4.542338 42 H 6.459395 5.753511 8.246825 14.915405 6.336266 43 H 6.033138 5.189938 7.413490 14.629176 6.054671 44 H 3.283956 3.899513 3.763504 10.633270 4.107162 45 H 2.619191 4.195461 2.695975 8.930530 3.815040 46 H 5.622615 7.075333 2.924498 9.531898 6.711381 47 H 6.651651 7.841266 3.442858 10.486666 7.717979 48 H 5.879076 6.795460 4.132715 11.228080 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477768 17 C 7.053999 4.644573 4.772096 3.903873 4.682841 18 C 6.703060 4.263563 4.238171 3.656465 4.325927 19 C 10.730316 8.835637 8.880663 8.881278 9.192119 20 C 7.544534 5.242681 5.249535 4.912654 5.438132 21 C 8.531852 6.310362 6.508819 6.131027 6.724968 22 C 9.485891 7.381372 7.567703 7.321289 7.829314 23 C 9.564041 7.548432 7.584620 7.508222 7.869328 24 C 8.698097 6.686285 6.540806 6.558143 6.809211 25 C 7.652289 5.486136 5.286628 5.199986 5.509013 26 C 3.290232 2.527701 1.516850 2.516212 3.004204 27 C 4.024051 3.636015 2.525889 3.554997 3.567799 28 C 4.604448 4.771118 3.793533 4.696151 4.571907 29 C 4.615527 5.106206 4.334308 5.072641 5.081043 30 C 3.981936 4.383946 3.832051 4.406896 4.702362 31 C 3.265968 3.081815 2.546878 3.134167 3.707933 32 H 3.123257 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703227 4.709221 5.898728 34 H 4.706200 2.637007 1.919494 2.478743 3.008487 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918475 5.584721 5.821824 4.936868 5.688529 37 H 8.708480 6.490295 6.815696 6.306892 7.008870 38 H 10.312401 8.254314 8.534751 8.253612 8.805088 39 H 9.001208 7.130228 6.869227 7.025202 7.145079 40 H 7.109501 4.979100 4.551637 4.566328 4.737932 41 H 4.533135 3.895092 2.722534 3.780233 3.653968 42 H 5.438912 6.153211 5.413662 6.115910 6.037267 43 H 4.436851 5.042089 4.676264 5.095519 5.453604 44 H 2.638817 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184334 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257515 6.734457 27 C 4.827998 7.187677 6.529843 10.533347 7.362478 28 C 6.071487 8.466739 7.874488 11.876152 8.738687 29 C 6.522989 8.911739 8.507678 12.897963 9.517528 30 C 5.829317 8.135358 7.910535 12.681641 9.046931 31 C 4.500261 6.782290 6.560241 11.425890 7.714578 32 H 7.059794 8.502708 7.734113 10.106506 8.040408 33 H 5.473843 7.181841 7.017169 11.439848 8.010378 34 H 2.469332 4.213054 3.202401 7.087678 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718320 2.721996 4.570514 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847724 7.102204 6.268089 9.800304 6.919755 42 H 7.580172 9.971501 9.579679 13.920240 10.585969 43 H 6.474828 8.685093 8.601757 13.554555 9.808967 44 H 3.044476 4.662465 4.599498 9.534988 5.743877 45 H 2.632091 3.930149 3.455482 7.854064 4.314697 46 H 2.745149 4.782146 4.140266 8.473065 5.014232 47 H 2.699053 4.526411 4.395799 9.382498 5.560957 48 H 3.427902 5.713559 5.374888 10.150479 6.474973 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.998999 7.884252 6.673722 27 C 8.706279 9.618476 9.368540 8.137976 7.045785 28 C 10.083275 10.999947 10.732042 9.483127 8.411860 29 C 10.820288 11.833700 11.693542 10.504167 9.355615 30 C 10.279736 11.387011 11.407196 10.315786 9.085071 31 C 8.923794 10.050474 10.126109 9.084356 7.825467 32 H 8.968598 9.532326 9.245835 8.346887 7.705922 33 H 8.978001 10.028291 10.214274 9.379836 8.252097 34 H 5.148616 6.027085 5.843525 4.702640 3.516908 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909715 4.235069 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285874 9.086426 8.704386 7.417404 6.422623 42 H 11.894834 12.899580 12.733647 11.524863 10.396039 43 H 10.990777 12.148259 12.253185 11.211720 9.951172 44 H 6.708170 7.877778 8.206338 7.444964 6.197154 45 H 5.311053 6.356367 6.568011 5.796241 4.630514 46 H 6.362423 7.338238 7.212569 6.061866 4.842151 47 H 6.749067 7.894652 8.044986 7.085652 5.785051 48 H 7.780549 8.868217 8.852703 7.736790 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136025 5.710458 6.256648 6.252330 33 H 3.395660 4.310102 4.740003 4.451035 3.559715 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256364 9.528702 9.938639 9.113832 37 H 8.326458 9.154180 10.513568 11.136005 10.473272 38 H 10.034369 10.646040 12.028426 12.830131 12.335309 39 H 8.099985 8.171432 9.468235 10.583389 10.535061 40 H 5.844675 6.096446 7.444647 8.443676 8.269335 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433326 5.668799 6.124721 5.451710 46 H 3.360039 3.611564 4.716424 5.485153 5.324311 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038786 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715411 0.000000 33 H 2.933269 4.152841 0.000000 34 H 4.416138 5.390220 5.247603 0.000000 35 H 2.804533 7.004063 4.398964 3.488094 0.000000 36 H 7.763942 9.350277 8.015646 5.249466 5.199872 37 H 9.099222 9.418026 9.050815 5.696300 6.829034 38 H 10.984213 10.354163 10.832745 7.057171 8.936680 39 H 9.376421 8.350463 9.752195 4.963180 8.037912 40 H 7.066494 7.169757 7.724095 2.689780 5.584949 41 H 3.358345 5.063928 5.009569 3.154516 4.414018 42 H 3.376745 6.939981 5.224830 6.904382 5.947382 43 H 2.129402 6.930870 3.786201 6.532395 4.530778 44 H 2.972310 5.153516 2.540640 3.533884 2.451022 45 H 4.130950 4.682948 3.704676 2.395969 3.255691 46 H 4.353308 7.438580 6.392970 2.552154 3.054041 47 H 4.500931 8.579363 6.691774 3.836274 2.508405 48 H 3.199533 7.594386 5.775809 3.651986 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844519 10.137684 7.346905 5.421272 42 H 10.993849 12.214000 13.900787 11.565361 9.465184 43 H 9.610826 11.099776 13.062892 11.484731 9.181673 44 H 5.522414 6.720070 8.685356 7.982319 5.776420 45 H 4.826695 5.504158 7.207120 6.317726 4.271503 46 H 5.799773 6.801714 8.358187 6.287596 3.971245 47 H 5.429599 6.936223 8.818144 7.500448 5.133907 48 H 6.718158 8.072204 9.856829 7.990616 5.625323 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371168 6.436790 6.187901 4.651743 4.332315 47 H 4.719873 6.816330 6.074715 4.766472 4.906616 48 H 3.315583 5.103890 4.705186 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841185596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442654805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000009 -0.000012 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000098 0.000005915 0.000002305 2 9 0.000002970 0.000004409 0.000002059 3 9 -0.000002868 -0.000002586 -0.000001359 4 8 -0.000001120 -0.000001422 -0.000000660 5 7 0.000004785 -0.000001352 0.000000040 6 7 0.000004801 -0.000003881 -0.000000932 7 7 0.000007694 -0.000003268 -0.000000344 8 7 -0.000001513 0.000001291 0.000000435 9 7 -0.000003692 -0.000007629 -0.000003400 10 6 0.000006413 -0.000004744 -0.000001228 11 6 0.000006685 -0.000000944 0.000000389 12 6 0.000003204 0.000000561 0.000000599 13 6 0.000000296 0.000000862 0.000000335 14 6 -0.000001170 0.000003263 0.000001130 15 6 -0.000004200 0.000003464 0.000000869 16 6 -0.000000945 0.000003278 0.000001165 17 6 -0.000000132 0.000004166 0.000001603 18 6 -0.000001113 0.000001782 0.000000618 19 6 -0.000003190 -0.000006064 -0.000002668 20 6 -0.000001687 -0.000000177 -0.000000309 21 6 -0.000000821 0.000000027 -0.000000137 22 6 -0.000001432 -0.000001831 -0.000000881 23 6 -0.000002772 -0.000004027 -0.000001893 24 6 -0.000003528 -0.000004306 -0.000002176 25 6 -0.000003033 -0.000002389 -0.000001265 26 6 0.000000080 0.000000893 0.000000328 27 6 -0.000001361 -0.000000930 -0.000000496 28 6 -0.000001501 -0.000000790 -0.000000494 29 6 -0.000000117 0.000000987 0.000000371 30 6 0.000001378 0.000002749 0.000001277 31 6 0.000001519 0.000002624 0.000001191 32 1 0.000006783 -0.000006941 -0.000001926 33 1 0.000007079 0.000000896 0.000001172 34 1 -0.000001369 -0.000001214 -0.000000646 35 1 -0.000000145 0.000004909 0.000001904 36 1 0.000000165 0.000005069 0.000001994 37 1 0.000000214 0.000001697 0.000000691 38 1 -0.000000743 -0.000001671 -0.000000741 39 1 -0.000004540 -0.000006014 -0.000002873 40 1 -0.000003611 -0.000002599 -0.000001419 41 1 -0.000002400 -0.000002384 -0.000001208 42 1 -0.000000257 0.000001001 0.000000372 43 1 0.000002449 0.000004237 0.000001933 44 1 0.000004237 0.000002411 0.000001432 45 1 0.000003257 0.000000090 0.000000408 46 1 -0.000005246 0.000001812 0.000000105 47 1 -0.000005188 0.000005190 0.000001435 48 1 -0.000004413 0.000003582 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007694 RMS 0.000002882 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 0.000000023 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= -3.37D-11 DEPred=-4.50D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00234 0.00286 0.00343 0.00697 Eigenvalues --- 0.00844 0.01137 0.01348 0.01685 0.01770 Eigenvalues --- 0.01829 0.01894 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02253 0.02257 0.02272 0.02282 0.02290 Eigenvalues --- 0.02302 0.02313 0.02317 0.02330 0.02542 Eigenvalues --- 0.02607 0.02676 0.03402 0.03829 0.04730 Eigenvalues --- 0.04842 0.04988 0.05395 0.05456 0.05595 Eigenvalues --- 0.05697 0.05943 0.05977 0.06563 0.06957 Eigenvalues --- 0.07563 0.08315 0.08449 0.09608 0.12743 Eigenvalues --- 0.14870 0.15553 0.15848 0.15898 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16034 0.16078 0.16181 0.16479 0.17102 Eigenvalues --- 0.19225 0.19528 0.20972 0.22053 0.22265 Eigenvalues --- 0.22835 0.22896 0.23111 0.23644 0.24056 Eigenvalues --- 0.24264 0.24670 0.24967 0.25009 0.25063 Eigenvalues --- 0.25250 0.25693 0.25840 0.26491 0.26594 Eigenvalues --- 0.29515 0.30069 0.30529 0.31335 0.32596 Eigenvalues --- 0.33790 0.34160 0.34832 0.34944 0.34995 Eigenvalues --- 0.35061 0.35122 0.35380 0.35851 0.35950 Eigenvalues --- 0.35989 0.36011 0.36044 0.36061 0.36177 Eigenvalues --- 0.36417 0.36500 0.36650 0.37374 0.38574 Eigenvalues --- 0.39238 0.40297 0.41418 0.42471 0.42927 Eigenvalues --- 0.43280 0.43927 0.46127 0.46278 0.46967 Eigenvalues --- 0.47109 0.47331 0.47635 0.47992 0.48348 Eigenvalues --- 0.48848 0.49528 0.50789 0.52187 0.52891 Eigenvalues --- 0.53554 0.53927 0.54658 0.55840 0.60199 Eigenvalues --- 0.63688 0.67535 1.29166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.86733846D-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= 2.17814049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 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 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.728809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103438 6.707366 2 9 0 -1.697012 11.031328 3.033305 3 9 0 2.321700 9.168310 -0.073666 4 8 0 1.177109 8.315096 4.493239 5 7 0 1.079484 11.286960 4.980482 6 7 0 2.365755 11.070368 5.323387 7 7 0 2.157511 13.025862 4.211457 8 7 0 -0.480709 7.326349 6.511794 9 7 0 3.577536 4.015283 12.028147 10 6 0 2.968062 12.140470 4.842008 11 6 0 0.976232 12.449070 4.316282 12 6 0 0.046921 10.313925 5.241097 13 6 0 0.063433 9.133615 4.239870 14 6 0 -1.258350 8.319580 4.396127 15 6 0 -1.263065 7.089959 3.487266 16 6 0 -1.428186 7.895642 5.824560 17 6 0 -2.170573 7.374896 8.072491 18 6 0 -0.877302 7.027783 7.795509 19 6 0 2.820979 4.525279 11.312733 20 6 0 0.069025 6.385151 8.712401 21 6 0 -0.209753 6.269781 10.078401 22 6 0 0.686075 5.658942 10.933822 23 6 0 1.889903 5.153164 10.432325 24 6 0 2.181762 5.265487 9.070247 25 6 0 1.275989 5.876073 8.223170 26 6 0 0.193143 9.629454 2.812231 27 6 0 1.221580 9.170878 1.995451 28 6 0 1.318262 9.627106 0.694061 29 6 0 0.425112 10.532912 0.153627 30 6 0 -0.603147 11.000354 0.960302 31 6 0 -0.697124 10.542543 2.259199 32 1 0 4.028918 12.289722 4.956943 33 1 0 0.035999 12.825303 3.949052 34 1 0 0.990445 7.853046 5.328563 35 1 0 -2.085186 8.975591 4.125571 36 1 0 -2.727364 7.232366 8.982262 37 1 0 -1.128282 6.670814 10.482299 38 1 0 0.463902 5.576462 11.987650 39 1 0 3.111316 4.873554 8.683831 40 1 0 1.495418 5.957782 7.169219 41 1 0 1.937477 8.463543 2.382142 42 1 0 0.535755 10.864234 -0.867929 43 1 0 -1.327376 11.713797 0.596281 44 1 0 -0.907545 10.831620 5.209925 45 1 0 0.199394 9.921308 6.243553 46 1 0 -0.412920 6.452162 3.721839 47 1 0 -2.178817 6.518863 3.627761 48 1 0 -1.198162 7.387792 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850247 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646699 4.215435 4.784839 0.000000 5 N 5.382802 3.400850 5.619270 3.013124 0.000000 6 N 6.202778 4.663912 5.722582 3.113447 1.348698 7 N 7.487679 4.497060 5.768011 4.819949 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523887 9 N 9.328285 12.567932 13.213050 9.001404 10.430107 10 C 7.364969 5.124891 5.780603 4.238236 2.077108 11 C 6.296645 3.286678 5.643165 4.142633 1.342506 12 C 3.966904 2.903501 5.893536 2.414940 1.442534 13 C 3.993446 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752934 3.991088 5.463545 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955658 4.301385 17 C 1.711817 6.243969 9.474002 4.990189 5.952112 18 C 2.538353 6.275260 8.760102 4.096677 5.467539 19 C 8.171468 11.458178 12.306790 7.973112 9.426056 20 C 3.975386 7.547051 9.487649 4.770101 6.243074 21 C 4.688072 8.632360 10.856988 6.107432 7.267942 22 C 6.059509 9.846817 11.668579 6.984080 8.201928 23 C 6.748946 10.107634 11.255385 6.765990 8.246382 24 C 6.284004 9.205133 9.942974 5.590924 7.362019 25 C 4.971929 7.896207 8.987203 4.457689 6.311207 26 C 5.204316 2.363644 3.615496 2.349790 2.869537 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602775 29 C 7.741319 3.611699 2.347519 4.931171 4.929028 30 C 6.834376 2.344107 3.602805 4.781377 4.367521 31 C 5.531717 1.355701 4.055129 3.669497 3.334048 32 H 8.284683 6.170106 6.161561 4.913806 3.115324 33 H 6.208070 2.657116 5.897482 4.684041 2.125843 34 H 4.137657 4.753115 5.717187 0.972676 3.452658 35 H 2.845102 2.360038 6.090269 3.348731 4.011040 36 H 2.442264 7.133290 10.547547 6.047192 6.851720 37 H 4.410331 8.650147 11.382805 6.624751 7.513523 38 H 6.752841 10.705391 12.721168 8.010928 9.060305 39 H 7.106806 9.641921 9.785815 5.757293 7.679512 40 H 4.915323 7.282737 7.965527 3.580379 5.776133 41 H 6.501103 4.497448 2.583663 2.248762 3.931820 42 H 8.765266 4.498087 2.587781 5.970893 5.888824 43 H 7.270600 2.557632 4.499343 5.745425 5.019601 44 H 3.696737 2.323966 6.411783 3.345492 2.051406 45 H 3.625276 3.890269 6.706597 2.568937 2.057890 46 H 4.223621 4.805386 5.409387 2.567834 5.214089 47 H 3.538194 4.576883 6.401154 3.903555 5.931368 48 H 4.648475 3.724714 4.678648 3.272332 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688512 0.000000 9 N 9.807979 12.012812 7.606751 0.000000 10 C 1.318946 1.355915 6.152883 10.864195 0.000000 11 C 2.201330 1.318749 5.760661 11.720426 2.083028 12 C 2.440485 3.587388 3.289175 9.909701 3.468228 13 C 3.197766 4.419904 2.953631 9.960095 4.223815 14 C 4.643358 5.818186 2.463185 10.008021 5.714942 15 C 5.690635 6.889103 3.133007 10.287453 6.726472 16 C 4.972328 6.463627 1.301575 8.865603 6.189585 17 C 6.464701 8.097734 2.300820 7.744351 7.717012 18 C 5.742064 7.617905 1.376355 6.843680 7.046245 19 C 8.883562 11.096315 6.464994 1.159436 9.994151 20 C 6.221868 8.289711 2.455755 5.377741 7.517184 21 C 7.231115 9.255787 3.729669 4.819526 8.484298 22 C 7.973822 10.081013 4.867850 3.501386 9.183021 23 C 7.832049 10.037439 5.070808 2.586411 9.013130 24 C 6.911544 9.155972 4.228662 3.501481 8.109356 25 C 6.047895 8.245629 2.849227 4.820530 7.316969 26 C 3.619721 4.165593 4.409663 11.309559 4.257390 27 C 3.999044 4.543957 5.166956 11.523267 4.468955 28 C 4.960938 4.962656 6.509669 12.847504 5.122919 29 C 5.548096 5.067740 7.178359 13.907605 5.570615 30 C 5.277858 4.721644 6.658255 13.739232 5.396391 31 C 4.364524 4.257596 5.336226 12.502407 4.760027 32 H 2.094568 2.144718 6.883993 10.893668 1.077452 33 H 3.224338 2.147066 6.088771 12.467186 3.140598 34 H 3.498951 5.419224 1.960036 8.142843 4.746547 35 H 5.062976 5.866221 3.314876 10.914292 6.005419 36 H 7.352379 8.954729 3.340584 7.705764 8.583068 37 H 7.627499 9.513492 4.076025 5.620161 8.860590 38 H 8.843780 10.900965 5.825752 3.483337 10.020839 39 H 7.088649 9.347299 4.861748 3.484027 8.221204 40 H 5.504827 7.690545 2.492040 5.631847 6.768325 41 H 3.953465 4.920322 4.918827 10.748127 4.542339 42 H 6.459395 5.753511 8.246826 14.915406 6.336266 43 H 6.033138 5.189938 7.413491 14.629178 6.054671 44 H 3.283956 3.899513 3.763506 10.633276 4.107162 45 H 2.619191 4.195461 2.695979 8.930537 3.815040 46 H 5.622617 7.075336 2.924491 9.531887 6.711383 47 H 6.651652 7.841267 3.442855 10.486657 7.717980 48 H 5.879076 6.795461 4.132711 11.228071 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503746 1.499663 2.477768 17 C 7.053986 4.644562 4.772091 3.903874 4.682846 18 C 6.703056 4.263559 4.238169 3.656465 4.325926 19 C 10.730325 8.835642 8.880664 8.881277 9.192112 20 C 7.544534 5.242681 5.249534 4.912653 5.438129 21 C 8.531833 6.310347 6.508810 6.131025 6.724969 22 C 9.485877 7.381362 7.567696 7.321287 7.829313 23 C 9.564048 7.548436 7.584621 7.508220 7.869321 24 C 8.698122 6.686303 6.540815 6.558143 6.809199 25 C 7.652314 5.486155 5.286638 5.199986 5.509001 26 C 3.290233 2.527701 1.516850 2.516213 3.004205 27 C 4.024052 3.636015 2.525889 3.554998 3.567801 28 C 4.604449 4.771118 3.793533 4.696152 4.571910 29 C 4.615527 5.106206 4.334308 5.072641 5.081045 30 C 3.981936 4.383946 3.832050 4.406896 4.702364 31 C 3.265969 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118620 6.635641 7.563238 33 H 1.077240 2.824274 3.703227 4.709220 5.898728 34 H 4.706203 2.637008 1.919494 2.478743 3.008485 35 H 4.633973 2.753437 2.157453 1.089591 2.153817 36 H 7.918458 5.584709 5.821819 4.936868 5.688535 37 H 8.708443 6.490266 6.815679 6.306888 7.008875 38 H 10.312376 8.254296 8.534740 8.253609 8.805089 39 H 9.001250 7.130257 6.869242 7.025203 7.145064 40 H 7.109544 4.979134 4.551657 4.566330 4.737914 41 H 4.533135 3.895092 2.722534 3.780234 3.653970 42 H 5.438913 6.153210 5.413662 6.115910 6.037270 43 H 4.436851 5.042089 4.676263 5.095518 5.453606 44 H 2.638817 1.086271 2.183352 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213364 46 H 6.184336 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686070 3.498470 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964686 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761378 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257516 6.734456 27 C 4.827998 7.187675 6.529843 10.533348 7.362478 28 C 6.071488 8.466737 7.874487 11.876152 8.738686 29 C 6.522989 8.911736 8.507677 12.897964 9.517527 30 C 5.829316 8.135354 7.910533 12.681642 9.046930 31 C 4.500260 6.782286 6.560239 11.425891 7.714578 32 H 7.059793 8.502695 7.734109 10.106520 8.040409 33 H 5.473840 7.181827 7.017164 11.439856 8.010377 34 H 2.469332 4.213052 3.202400 7.087678 3.801854 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718322 2.721995 4.570515 2.155849 38 H 6.851442 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876121 4.619404 2.667718 3.397246 40 H 3.756443 4.032815 2.677114 4.580162 2.144446 41 H 4.847725 7.102204 6.268088 9.800304 6.919755 42 H 7.580172 9.971499 9.579678 13.920241 10.585969 43 H 6.474827 8.685088 8.601755 13.554556 9.808966 44 H 3.044472 4.662452 4.599493 9.534993 5.743876 45 H 2.632089 3.930136 3.455478 7.854070 4.314697 46 H 2.745148 4.782150 4.140263 8.473054 5.014227 47 H 2.699054 4.526421 4.395801 9.382490 5.560956 48 H 3.427902 5.713563 5.374887 10.150471 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015419 9.053628 8.998999 7.884260 6.673730 27 C 8.706271 9.618469 9.368539 8.137983 7.045792 28 C 10.083268 10.999940 10.732041 9.483134 8.411867 29 C 10.820280 11.833693 11.693542 10.504174 9.355622 30 C 10.279727 11.387005 11.407197 10.315794 9.085078 31 C 8.923785 10.050467 10.126110 9.084364 7.825476 32 H 8.968575 9.532309 9.245845 8.346922 7.705955 33 H 8.977983 10.028278 10.214280 9.379859 8.252118 34 H 5.148608 6.027078 5.843525 4.702648 3.516918 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909717 4.235070 5.267345 5.289222 4.294483 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285867 9.086420 8.704385 7.417410 6.422630 42 H 11.894827 12.899573 12.733647 11.524870 10.396046 43 H 10.990768 12.148252 12.253186 11.211728 9.951180 44 H 6.708155 7.877768 8.206342 7.444980 6.197170 45 H 5.311036 6.356355 6.568016 5.796261 4.630536 46 H 6.362422 7.338235 7.212559 6.061851 4.842135 47 H 6.749074 7.894656 8.044980 7.085636 5.785036 48 H 7.780549 8.868215 8.852696 7.736779 6.467239 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137118 5.136026 5.710459 6.256648 6.252330 33 H 3.395661 4.310103 4.740003 4.451035 3.559715 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950069 4.039187 36 H 7.234961 8.256362 9.528701 9.938637 9.113828 37 H 8.326443 9.154166 10.513555 11.135991 10.473256 38 H 10.034359 10.646029 12.028416 12.830120 12.335298 39 H 8.100000 8.171446 9.468248 10.583402 10.535075 40 H 5.844693 6.096463 7.444662 8.443690 8.269350 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263851 45 H 3.443717 4.433326 5.668798 6.124720 5.451710 46 H 3.360042 3.611569 4.716429 5.485158 5.324314 47 H 3.995880 4.610892 5.522439 5.912921 5.448104 48 H 2.664137 3.038786 3.795162 4.214833 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715411 0.000000 33 H 2.933269 4.152841 0.000000 34 H 4.416138 5.390223 5.247605 0.000000 35 H 2.804532 7.004064 4.398963 3.488094 0.000000 36 H 7.763937 9.350261 8.015630 5.249463 5.199872 37 H 9.099206 9.417982 9.050779 5.696286 6.829030 38 H 10.984202 10.354131 10.832721 7.057161 8.936677 39 H 9.376436 8.350523 9.752232 4.963194 8.037915 40 H 7.066511 7.169815 7.724133 2.689803 5.584952 41 H 3.358345 5.063928 5.009569 3.154516 4.414018 42 H 3.376745 6.939981 5.224830 6.904382 5.947381 43 H 2.129402 6.930870 3.786201 6.532395 4.530777 44 H 2.972310 5.153516 2.540639 3.533885 2.451021 45 H 4.130950 4.682948 3.704676 2.395970 3.255692 46 H 4.353310 7.438583 6.392972 2.552151 3.054041 47 H 4.500931 8.579365 6.691773 3.836273 2.508405 48 H 3.199535 7.594387 5.775810 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263297 0.000000 38 H 4.685995 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769022 4.285873 4.942337 2.465913 0.000000 41 H 8.175458 8.844506 10.137674 7.346918 5.421288 42 H 10.993846 12.213986 13.900776 11.565374 9.465198 43 H 9.610820 11.099760 13.062881 11.484746 9.181688 44 H 5.522399 6.720042 8.685338 7.982344 5.776449 45 H 4.826681 5.504126 7.207100 6.317758 4.271542 46 H 5.799777 6.801718 8.358187 6.287575 3.971221 47 H 5.429610 6.936238 8.818152 7.500425 5.133881 48 H 6.718164 8.072207 9.856829 7.990601 5.625306 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715953 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371173 6.436795 6.187904 4.651743 4.332314 47 H 4.719875 6.816331 6.074715 4.766471 4.906616 48 H 3.315583 5.103893 4.705189 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842378840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443848031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000009 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 0.000005872 0.000002360 2 9 0.000002965 0.000004406 0.000002080 3 9 -0.000002928 -0.000002567 -0.000001305 4 8 -0.000001018 -0.000001363 -0.000000739 5 7 0.000005045 -0.000001255 0.000000075 6 7 0.000004817 -0.000003850 -0.000000961 7 7 0.000007649 -0.000003180 -0.000000360 8 7 -0.000001488 0.000001348 0.000000285 9 7 -0.000003724 -0.000007602 -0.000003430 10 6 0.000006351 -0.000004953 -0.000001145 11 6 0.000006555 -0.000000985 0.000000314 12 6 0.000003258 0.000000609 0.000000622 13 6 0.000000102 0.000000671 0.000000390 14 6 -0.000001150 0.000003300 0.000001114 15 6 -0.000004209 0.000003483 0.000000874 16 6 -0.000000839 0.000003269 0.000001265 17 6 -0.000000332 0.000004220 0.000001630 18 6 -0.000001093 0.000001843 0.000000482 19 6 -0.000003237 -0.000006022 -0.000002710 20 6 -0.000001625 -0.000000242 -0.000000258 21 6 -0.000000901 0.000000041 -0.000000060 22 6 -0.000001405 -0.000001893 -0.000000872 23 6 -0.000002659 -0.000004083 -0.000001926 24 6 -0.000003490 -0.000004299 -0.000002064 25 6 -0.000002976 -0.000002392 -0.000001305 26 6 0.000000227 0.000000765 0.000000425 27 6 -0.000001256 -0.000000970 -0.000000605 28 6 -0.000001453 -0.000000819 -0.000000511 29 6 -0.000000091 0.000000953 0.000000401 30 6 0.000001382 0.000002801 0.000001158 31 6 0.000001297 0.000002807 0.000001184 32 1 0.000006813 -0.000006942 -0.000001929 33 1 0.000007054 0.000000938 0.000001167 34 1 -0.000001420 -0.000001262 -0.000000585 35 1 -0.000000132 0.000004910 0.000001890 36 1 0.000000150 0.000005072 0.000001995 37 1 0.000000214 0.000001650 0.000000679 38 1 -0.000000767 -0.000001690 -0.000000726 39 1 -0.000004554 -0.000005979 -0.000002866 40 1 -0.000003607 -0.000002571 -0.000001423 41 1 -0.000002424 -0.000002381 -0.000001203 42 1 -0.000000261 0.000001005 0.000000369 43 1 0.000002467 0.000004224 0.000001951 44 1 0.000004178 0.000002445 0.000001430 45 1 0.000003245 0.000000076 0.000000419 46 1 -0.000005227 0.000001802 0.000000109 47 1 -0.000005183 0.000005201 0.000001440 48 1 -0.000004416 0.000003590 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007649 RMS 0.000002881 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 0.000000038 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= 1.46D-11 DEPred=-3.73D-12 R=-3.90D+00 Trust test=-3.90D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00235 0.00311 0.00345 0.00694 Eigenvalues --- 0.00845 0.01139 0.01351 0.01686 0.01772 Eigenvalues --- 0.01829 0.01895 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02239 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02302 0.02313 0.02317 0.02329 0.02552 Eigenvalues --- 0.02608 0.02672 0.03402 0.03848 0.04730 Eigenvalues --- 0.04849 0.04981 0.05394 0.05458 0.05595 Eigenvalues --- 0.05697 0.05939 0.05973 0.06567 0.06982 Eigenvalues --- 0.07577 0.08350 0.08455 0.09605 0.12751 Eigenvalues --- 0.14885 0.15577 0.15868 0.15894 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16035 0.16081 0.16182 0.16494 0.17109 Eigenvalues --- 0.19229 0.19529 0.20945 0.22052 0.22250 Eigenvalues --- 0.22848 0.22896 0.23126 0.23648 0.24046 Eigenvalues --- 0.24242 0.24670 0.24966 0.25011 0.25046 Eigenvalues --- 0.25240 0.25674 0.25852 0.26481 0.26634 Eigenvalues --- 0.29562 0.30071 0.30551 0.31335 0.32608 Eigenvalues --- 0.33803 0.34139 0.34840 0.34951 0.34997 Eigenvalues --- 0.35067 0.35126 0.35385 0.35853 0.35951 Eigenvalues --- 0.35989 0.36011 0.36043 0.36064 0.36179 Eigenvalues --- 0.36416 0.36500 0.36645 0.37373 0.38573 Eigenvalues --- 0.39213 0.40298 0.41426 0.42475 0.42923 Eigenvalues --- 0.43293 0.43948 0.46127 0.46268 0.47014 Eigenvalues --- 0.47112 0.47332 0.47639 0.47975 0.48355 Eigenvalues --- 0.48845 0.49548 0.50789 0.52162 0.52892 Eigenvalues --- 0.53570 0.53927 0.54665 0.55811 0.60214 Eigenvalues --- 0.63702 0.67454 1.29207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.10768808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91132376D-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 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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-0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.733775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103408 6.707358 2 9 0 -1.696999 11.031345 3.033320 3 9 0 2.321677 9.168295 -0.073679 4 8 0 1.177103 8.315080 4.493230 5 7 0 1.079506 11.286948 4.980477 6 7 0 2.365780 11.070341 5.323357 7 7 0 2.157535 13.025847 4.211448 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577546 4.015325 12.028166 10 6 0 2.968088 12.140442 4.841976 11 6 0 0.976252 12.449064 4.316289 12 6 0 0.046938 10.313919 5.241100 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258355 8.319588 4.396131 15 6 0 -1.263087 7.089971 3.487264 16 6 0 -1.428189 7.895644 5.824563 17 6 0 -2.170588 7.374865 8.072482 18 6 0 -0.877309 7.027775 7.795509 19 6 0 2.820986 4.525311 11.312748 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209788 6.269725 10.078393 22 6 0 0.686044 5.658896 10.933818 23 6 0 1.889907 5.153184 10.432336 24 6 0 2.181795 5.265563 9.070268 25 6 0 1.276018 5.876138 8.223188 26 6 0 0.193141 9.629452 2.812232 27 6 0 1.221569 9.170869 1.995444 28 6 0 1.318248 9.627099 0.694056 29 6 0 0.425104 10.532916 0.153629 30 6 0 -0.603145 11.000366 0.960311 31 6 0 -0.697120 10.542553 2.259207 32 1 0 4.028948 12.289682 4.956894 33 1 0 0.036017 12.825311 3.949079 34 1 0 0.990441 7.853036 5.328557 35 1 0 -2.085187 8.975607 4.125582 36 1 0 -2.727385 7.232322 8.982247 37 1 0 -1.128344 6.670704 10.482281 38 1 0 0.463846 5.576372 11.987637 39 1 0 3.111376 4.873681 8.683864 40 1 0 1.495472 5.957888 7.169246 41 1 0 1.937460 8.463524 2.382129 42 1 0 0.535745 10.864240 -0.867926 43 1 0 -1.327369 11.713818 0.596295 44 1 0 -0.907524 10.831622 5.209936 45 1 0 0.199417 9.921299 6.243553 46 1 0 -0.412945 6.452166 3.721827 47 1 0 -2.178842 6.518881 3.627764 48 1 0 -1.198191 7.387809 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382838 3.400843 5.619267 3.013127 0.000000 6 N 6.202818 4.663900 5.722562 3.113443 1.348698 7 N 7.487714 4.497049 5.768012 4.819956 2.185708 8 N 2.551088 5.225524 7.390170 2.792944 4.523880 9 N 9.328286 12.567920 13.213060 9.001404 10.430083 10 C 7.365009 5.124878 5.780586 4.238236 2.077108 11 C 6.296677 3.286671 5.643176 4.142641 1.342506 12 C 3.966938 2.903499 5.893535 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752914 3.991087 5.463541 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301391 17 C 1.711817 6.243980 9.474005 4.990199 5.952142 18 C 2.538354 6.275262 8.760105 4.096682 5.467549 19 C 8.171469 11.458167 12.306799 7.973112 9.426035 20 C 3.975386 7.547048 9.487654 4.770104 6.243074 21 C 4.688071 8.632374 10.857005 6.107453 7.267981 22 C 6.059508 9.846826 11.668597 6.984098 8.201954 23 C 6.748948 10.107626 11.255393 6.765992 8.246367 24 C 6.284006 9.205109 9.942970 5.590907 7.361964 25 C 4.971932 7.896184 8.987196 4.457669 6.311154 26 C 5.204325 2.363644 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929022 30 C 6.834386 2.344107 3.602805 4.781377 4.367514 31 C 5.531728 1.355701 4.055130 3.669497 3.334041 32 H 8.284724 6.170091 6.161534 4.913804 3.115324 33 H 6.208098 2.657117 5.897507 4.684054 2.125844 34 H 4.137665 4.753114 5.717188 0.972676 3.452657 35 H 2.845103 2.360039 6.090269 3.348731 4.011038 36 H 2.442263 7.133303 10.547550 6.047203 6.851757 37 H 4.410329 8.650178 11.382833 6.624786 7.513598 38 H 6.752840 10.705408 12.721194 8.010954 9.060353 39 H 7.106809 9.641885 9.785800 5.757260 7.679424 40 H 4.915328 7.282700 7.965506 3.580331 5.776038 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970892 5.888818 43 H 7.270611 2.557633 4.499343 5.745425 5.019593 44 H 3.696771 2.323966 6.411785 3.345492 2.051405 45 H 3.625317 3.890269 6.706595 2.568938 2.057891 46 H 4.223605 4.805384 5.409378 2.567832 5.214089 47 H 3.538161 4.576884 6.401151 3.903553 5.931368 48 H 4.648456 3.724711 4.678647 3.272335 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688506 0.000000 9 N 9.807961 12.012785 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864174 0.000000 11 C 2.201330 1.318749 5.760652 11.720398 2.083028 12 C 2.440485 3.587388 3.289165 9.909679 3.468228 13 C 3.197760 4.419906 2.953627 9.960090 4.223812 14 C 4.643355 5.818185 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133019 10.287477 6.726467 16 C 4.972335 6.463632 1.301575 8.865605 6.189592 17 C 6.464740 8.097766 2.300820 7.744352 7.717051 18 C 5.742082 7.617915 1.376355 6.843682 7.046262 19 C 8.883548 11.096294 6.464996 1.159436 9.994135 20 C 6.221877 8.289713 2.455755 5.377742 7.517192 21 C 7.231171 9.255832 3.729673 4.819526 8.484354 22 C 7.973865 10.081047 4.867853 3.501386 9.183066 23 C 7.832041 10.037424 5.070810 2.586411 9.013122 24 C 6.911486 9.155912 4.228662 3.501481 8.109295 25 C 6.047839 8.245573 2.849226 4.820530 7.316912 26 C 3.619706 4.165591 4.409662 11.309556 4.257378 27 C 3.999027 4.543959 5.166956 11.523271 4.468942 28 C 4.960917 4.962654 6.509670 12.847509 5.122901 29 C 5.548075 5.067733 7.178359 13.907606 5.570593 30 C 5.277839 4.721633 6.658254 13.739228 5.396370 31 C 4.364508 4.257587 5.336223 12.502401 4.760010 32 H 2.094568 2.144718 6.883990 10.893651 1.077452 33 H 3.224338 2.147066 6.088761 12.467154 3.140598 34 H 3.498948 5.419226 1.960035 8.142843 4.746546 35 H 5.062972 5.866217 3.314875 10.914292 6.005414 36 H 7.352428 8.954769 3.340584 7.705766 8.583117 37 H 7.627595 9.513579 4.076032 5.620160 8.860690 38 H 8.843849 10.901026 5.825756 3.483337 10.020913 39 H 7.088548 9.347199 4.861746 3.484027 8.221097 40 H 5.504718 7.690444 2.492036 5.631846 6.768216 41 H 3.953451 4.920328 4.918828 10.748134 4.542331 42 H 6.459373 5.753503 8.246826 14.915408 6.336243 43 H 6.033119 5.189923 7.413489 14.629172 6.054649 44 H 3.283957 3.899511 3.763493 10.633250 4.107162 45 H 2.619197 4.195461 2.695968 8.930511 3.815043 46 H 5.622611 7.075336 2.924509 9.531919 6.711379 47 H 6.651647 7.841266 3.442867 10.486684 7.717976 48 H 5.879067 6.795459 4.132723 11.228097 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477768 17 C 7.054012 4.644587 4.772102 3.903873 4.682835 18 C 6.703062 4.263565 4.238173 3.656466 4.325929 19 C 10.730300 8.835623 8.880660 8.881281 9.192134 20 C 7.544531 5.242677 5.249535 4.912655 5.438139 21 C 8.531868 6.310374 6.508828 6.131030 6.724970 22 C 9.485900 7.381378 7.567709 7.321292 7.829320 23 C 9.564029 7.548420 7.584618 7.508224 7.869341 24 C 8.698066 6.686258 6.540795 6.558145 6.809230 25 C 7.652260 5.486109 5.286617 5.199987 5.509031 26 C 3.290238 2.527701 1.516850 2.516212 3.004203 27 C 4.024061 3.636015 2.525889 3.554997 3.567798 28 C 4.604457 4.771117 3.793533 4.696151 4.571906 29 C 4.615531 5.106205 4.334308 5.072640 5.081042 30 C 3.981935 4.383945 3.832051 4.406896 4.702362 31 C 3.265968 3.081814 2.546878 3.134167 3.707933 32 H 3.123257 4.454303 5.118615 6.635637 7.563230 33 H 1.077240 2.824274 3.703237 4.709224 5.898735 34 H 4.706205 2.637004 1.919493 2.478744 3.008491 35 H 4.633971 2.753437 2.157452 1.089591 2.153816 36 H 7.918491 5.584738 5.821830 4.936867 5.688521 37 H 8.708515 6.490322 6.815712 6.306896 7.008865 38 H 10.312421 8.254327 8.534762 8.253615 8.805090 39 H 9.001161 7.130189 6.869209 7.025203 7.145104 40 H 7.109453 4.979056 4.551614 4.566328 4.737958 41 H 4.533147 3.895092 2.722534 3.780232 3.653967 42 H 5.438916 6.153209 5.413662 6.115910 6.037267 43 H 4.436847 5.042088 4.676264 5.095519 5.453605 44 H 2.638814 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184338 4.175263 2.772264 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521224 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257514 6.734458 27 C 4.827998 7.187680 6.529846 10.533351 7.362482 28 C 6.071488 8.466741 7.874490 11.876156 8.738690 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910536 12.681639 9.046931 31 C 4.500261 6.782294 6.560242 11.425886 7.714578 32 H 7.059800 8.502739 7.734130 10.106508 8.040421 33 H 5.473843 7.181846 7.017165 11.439828 8.010369 34 H 2.469334 4.213060 3.202405 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157557 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102207 6.268092 9.800311 6.919760 42 H 7.580172 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685096 8.601758 13.554551 9.808966 44 H 3.044474 4.662474 4.599494 9.534970 5.743868 45 H 2.632097 3.930169 3.455487 7.854047 4.314692 46 H 2.745149 4.782142 4.140271 8.473085 5.014243 47 H 2.699051 4.526400 4.395800 9.382515 5.560964 48 H 3.427902 5.713553 5.374891 10.150495 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998999 7.884244 6.673713 27 C 8.706289 9.618486 9.368543 8.137972 7.045780 28 C 10.083285 10.999957 10.732046 9.483125 8.411857 29 C 10.820297 11.833708 11.693544 10.504162 9.355609 30 C 10.279743 11.387017 11.407195 10.315778 9.085062 31 C 8.923801 10.050479 10.126107 9.084346 7.825457 32 H 8.968641 9.532364 9.245840 8.346860 7.705897 33 H 8.978007 10.028291 10.214257 9.379804 8.252068 34 H 5.148627 6.027094 5.843526 4.702632 3.516898 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909712 4.235067 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086438 8.704392 7.417403 6.422620 42 H 11.894843 12.899588 12.733650 11.524859 10.396034 43 H 10.990783 12.148263 12.253182 11.211711 9.951163 44 H 6.708174 7.877777 8.206322 7.444935 6.197126 45 H 5.311067 6.356372 6.567996 5.796207 4.630481 46 H 6.362427 7.338247 7.212587 6.061892 4.842175 47 H 6.749064 7.894654 8.045001 7.085677 5.785076 48 H 7.780552 8.868223 8.852717 7.736810 6.467267 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137102 5.136007 5.710432 6.256618 6.252303 33 H 3.395677 4.310124 4.740027 4.451056 3.559731 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039188 36 H 7.234970 8.256368 9.528705 9.938642 9.113836 37 H 8.326474 9.154196 10.513584 11.136020 10.473286 38 H 10.034381 10.646054 12.028440 12.830143 12.335319 39 H 8.099970 8.171423 9.468227 10.583378 10.535046 40 H 5.844658 6.096433 7.444636 8.443663 8.269320 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360037 3.611562 4.716421 5.485151 5.324309 47 H 3.995879 4.610889 5.522437 5.912921 5.448104 48 H 2.664136 3.038786 3.795160 4.214831 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715391 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390222 5.247609 0.000000 35 H 2.804533 7.004058 4.398963 3.488095 0.000000 36 H 7.763947 9.350315 8.015653 5.249473 5.199871 37 H 9.099237 9.418093 9.050837 5.696317 6.829037 38 H 10.984222 10.354218 10.832754 7.057184 8.936681 39 H 9.376405 8.350408 9.752150 4.963165 8.037910 40 H 7.066477 7.169702 7.724052 2.689754 5.584947 41 H 3.358345 5.063914 5.009591 3.154517 4.414017 42 H 3.376745 6.939949 5.224851 6.904383 5.947382 43 H 2.129402 6.930842 3.786211 6.532395 4.530779 44 H 2.972311 5.153516 2.540635 3.533881 2.451021 45 H 4.130950 4.682952 3.704672 2.395965 3.255695 46 H 4.353307 7.438575 6.392979 2.552158 3.054041 47 H 4.500932 8.579358 6.691778 3.836277 2.508405 48 H 3.199532 7.594376 5.775819 3.651991 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685989 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844536 10.137700 7.346898 5.421259 42 H 10.993851 12.214014 13.900799 11.565352 9.465173 43 H 9.610830 11.099789 13.062900 11.484716 9.181658 44 H 5.522425 6.720090 8.685363 7.982279 5.776379 45 H 4.826718 5.504192 7.207136 6.317679 4.271451 46 H 5.799767 6.801712 8.358193 6.287628 3.971280 47 H 5.429584 6.936209 8.818140 7.500482 5.133945 48 H 6.718150 8.072201 9.856833 7.990641 5.625347 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715954 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436788 6.187900 4.651742 4.332317 47 H 4.719871 6.816330 6.074717 4.766471 4.906620 48 H 3.315583 5.103890 4.705186 4.427658 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840884647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442353846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000008 -0.000015 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3516 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2063 290. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000125 0.000005933 0.000002296 2 9 0.000002946 0.000004428 0.000002074 3 9 -0.000002914 -0.000002561 -0.000001342 4 8 -0.000001195 -0.000001417 -0.000000543 5 7 0.000004742 -0.000001383 0.000000106 6 7 0.000004791 -0.000003851 -0.000000957 7 7 0.000007582 -0.000003252 -0.000000355 8 7 -0.000001528 0.000001317 0.000000420 9 7 -0.000003688 -0.000007626 -0.000003411 10 6 0.000006450 -0.000004838 -0.000001182 11 6 0.000006765 -0.000000883 0.000000308 12 6 0.000003229 0.000000557 0.000000592 13 6 0.000000374 0.000000904 0.000000324 14 6 -0.000001168 0.000003265 0.000001173 15 6 -0.000004214 0.000003469 0.000000894 16 6 -0.000001000 0.000003223 0.000001122 17 6 -0.000000155 0.000004199 0.000001636 18 6 -0.000001118 0.000001738 0.000000564 19 6 -0.000003280 -0.000006024 -0.000002716 20 6 -0.000001685 -0.000000167 -0.000000261 21 6 -0.000000805 -0.000000003 -0.000000111 22 6 -0.000001366 -0.000001835 -0.000000923 23 6 -0.000002755 -0.000004030 -0.000001882 24 6 -0.000003589 -0.000004306 -0.000002131 25 6 -0.000002953 -0.000002423 -0.000001256 26 6 0.000000092 0.000000889 0.000000274 27 6 -0.000001381 -0.000000931 -0.000000482 28 6 -0.000001445 -0.000000829 -0.000000532 29 6 -0.000000137 0.000001009 0.000000377 30 6 0.000001377 0.000002743 0.000001288 31 6 0.000001565 0.000002583 0.000001154 32 1 0.000006799 -0.000006917 -0.000001920 33 1 0.000007093 0.000000869 0.000001179 34 1 -0.000001344 -0.000001167 -0.000000719 35 1 -0.000000138 0.000004909 0.000001909 36 1 0.000000181 0.000005049 0.000002016 37 1 0.000000206 0.000001729 0.000000694 38 1 -0.000000740 -0.000001670 -0.000000749 39 1 -0.000004545 -0.000006014 -0.000002870 40 1 -0.000003624 -0.000002602 -0.000001422 41 1 -0.000002410 -0.000002363 -0.000001194 42 1 -0.000000247 0.000000999 0.000000367 43 1 0.000002439 0.000004243 0.000001938 44 1 0.000004230 0.000002403 0.000001441 45 1 0.000003276 0.000000067 0.000000389 46 1 -0.000005254 0.000001811 0.000000097 47 1 -0.000005185 0.000005186 0.000001431 48 1 -0.000004401 0.000003569 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007626 RMS 0.000002882 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 0.000000033 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= 6.82D-12 DEPred=-1.73D-11 R=-3.93D-01 Trust test=-3.93D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00236 0.00288 0.00347 0.00699 Eigenvalues --- 0.00842 0.01137 0.01347 0.01686 0.01771 Eigenvalues --- 0.01829 0.01894 0.01954 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02238 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02302 0.02313 0.02317 0.02330 0.02543 Eigenvalues --- 0.02607 0.02676 0.03402 0.03838 0.04731 Eigenvalues --- 0.04846 0.04988 0.05395 0.05457 0.05595 Eigenvalues --- 0.05697 0.05939 0.05978 0.06564 0.06979 Eigenvalues --- 0.07568 0.08329 0.08455 0.09607 0.12742 Eigenvalues --- 0.14845 0.15568 0.15847 0.15897 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16034 0.16078 0.16182 0.16479 0.17108 Eigenvalues --- 0.19231 0.19525 0.20964 0.22052 0.22267 Eigenvalues --- 0.22842 0.22905 0.23119 0.23646 0.24058 Eigenvalues --- 0.24267 0.24672 0.24967 0.25009 0.25063 Eigenvalues --- 0.25247 0.25679 0.25844 0.26482 0.26626 Eigenvalues --- 0.29532 0.30064 0.30537 0.31316 0.32607 Eigenvalues --- 0.33792 0.34154 0.34836 0.34947 0.34996 Eigenvalues --- 0.35062 0.35123 0.35381 0.35851 0.35950 Eigenvalues --- 0.35989 0.36011 0.36045 0.36061 0.36177 Eigenvalues --- 0.36417 0.36500 0.36651 0.37375 0.38584 Eigenvalues --- 0.39214 0.40297 0.41415 0.42476 0.42924 Eigenvalues --- 0.43267 0.43931 0.46128 0.46270 0.46982 Eigenvalues --- 0.47110 0.47332 0.47636 0.47982 0.48347 Eigenvalues --- 0.48848 0.49540 0.50795 0.52180 0.52904 Eigenvalues --- 0.53552 0.53912 0.54653 0.55836 0.60208 Eigenvalues --- 0.63700 0.67516 1.29187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.57037898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13523801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00000 0.00000 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84945 D7 -2.93283 -0.00000 0.00000 0.00000 0.00000 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70919 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 -0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 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D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.417880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103433 6.707364 2 9 0 -1.697010 11.031330 3.033308 3 9 0 2.321696 9.168310 -0.073669 4 8 0 1.177108 8.315092 4.493237 5 7 0 1.079488 11.286957 4.980482 6 7 0 2.365759 11.070363 5.323382 7 7 0 2.157514 13.025859 4.211457 8 7 0 -0.480709 7.326350 6.511795 9 7 0 3.577536 4.015290 12.028151 10 6 0 2.968065 12.140465 4.842003 11 6 0 0.976234 12.449068 4.316284 12 6 0 0.046924 10.313923 5.241098 13 6 0 0.063434 9.133613 4.239870 14 6 0 -1.258351 8.319581 4.396127 15 6 0 -1.263068 7.089960 3.487265 16 6 0 -1.428186 7.895641 5.824560 17 6 0 -2.170575 7.374891 8.072489 18 6 0 -0.877303 7.027781 7.795509 19 6 0 2.820980 4.525284 11.312736 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209758 6.269776 10.078400 22 6 0 0.686071 5.658938 10.933822 23 6 0 1.889903 5.153168 10.432327 24 6 0 2.181766 5.265497 9.070250 25 6 0 1.275993 5.876081 8.223173 26 6 0 0.193143 9.629453 2.812231 27 6 0 1.221579 9.170877 1.995449 28 6 0 1.318260 9.627106 0.694060 29 6 0 0.425110 10.532915 0.153628 30 6 0 -0.603147 11.000357 0.960305 31 6 0 -0.697124 10.542545 2.259201 32 1 0 4.028922 12.289715 4.956935 33 1 0 0.036001 12.825304 3.949058 34 1 0 0.990445 7.853045 5.328561 35 1 0 -2.085186 8.975592 4.125573 36 1 0 -2.727367 7.232359 8.982259 37 1 0 -1.128289 6.670803 10.482296 38 1 0 0.463895 5.576454 11.987649 39 1 0 3.111323 4.873569 8.683836 40 1 0 1.495424 5.957794 7.169223 41 1 0 1.937474 8.463541 2.382139 42 1 0 0.535753 10.864237 -0.867928 43 1 0 -1.327376 11.713802 0.596284 44 1 0 -0.907542 10.831619 5.209928 45 1 0 0.199398 9.921304 6.243553 46 1 0 -0.412924 6.452161 3.721837 47 1 0 -2.178820 6.518865 3.627760 48 1 0 -1.198165 7.387794 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850249 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215435 4.784840 0.000000 5 N 5.382807 3.400848 5.619269 3.013124 0.000000 6 N 6.202784 4.663910 5.722578 3.113446 1.348698 7 N 7.487683 4.497058 5.768010 4.819950 2.185708 8 N 2.551088 5.225527 7.390170 2.792945 4.523886 9 N 9.328285 12.567930 13.213054 9.001405 10.430102 10 C 7.364975 5.124889 5.780599 4.238236 2.077108 11 C 6.296649 3.286677 5.643167 4.142634 1.342506 12 C 3.966909 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752931 3.991088 5.463544 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243970 9.474003 4.990191 5.952115 18 C 2.538353 6.275259 8.760103 4.096678 5.467539 19 C 8.171468 11.458176 12.306794 7.973112 9.426052 20 C 3.975386 7.547050 9.487651 4.770101 6.243073 21 C 4.688072 8.632360 10.856991 6.107434 7.267945 22 C 6.059508 9.846817 11.668582 6.984082 8.201929 23 C 6.748946 10.107632 11.255388 6.765991 8.246379 24 C 6.284004 9.205130 9.942976 5.590923 7.362011 25 C 4.971929 7.896204 8.987204 4.457687 6.311200 26 C 5.204317 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741319 3.611699 2.347519 4.931171 4.929027 30 C 6.834377 2.344107 3.602805 4.781377 4.367519 31 C 5.531718 1.355701 4.055129 3.669497 3.334047 32 H 8.284689 6.170103 6.161556 4.913806 3.115324 33 H 6.208073 2.657116 5.897485 4.684044 2.125843 34 H 4.137658 4.753115 5.717188 0.972676 3.452658 35 H 2.845102 2.360038 6.090269 3.348731 4.011039 36 H 2.442264 7.133291 10.547548 6.047194 6.851725 37 H 4.410330 8.650149 11.382809 6.624755 7.513529 38 H 6.752841 10.705391 12.721173 8.010931 9.060309 39 H 7.106807 9.641917 9.785816 5.757290 7.679501 40 H 4.915323 7.282733 7.965527 3.580375 5.776121 41 H 6.501103 4.497448 2.583663 2.248762 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888823 43 H 7.270601 2.557632 4.499343 5.745425 5.019599 44 H 3.696740 2.323966 6.411783 3.345492 2.051406 45 H 3.625282 3.890269 6.706596 2.568937 2.057890 46 H 4.223619 4.805386 5.409387 2.567834 5.214090 47 H 3.538190 4.576883 6.401154 3.903554 5.931368 48 H 4.648472 3.724714 4.678648 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851014 6.688511 0.000000 9 N 9.807976 12.012807 7.606751 0.000000 10 C 1.318946 1.355915 6.152882 10.864191 0.000000 11 C 2.201330 1.318749 5.760659 11.720421 2.083028 12 C 2.440485 3.587388 3.289173 9.909697 3.468228 13 C 3.197765 4.419905 2.953631 9.960094 4.223814 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690634 6.889103 3.133009 10.287457 6.726471 16 C 4.972329 6.463628 1.301575 8.865604 6.189586 17 C 6.464706 8.097738 2.300820 7.744351 7.717018 18 C 5.742067 7.617905 1.376355 6.843680 7.046247 19 C 8.883560 11.096311 6.464995 1.159436 9.994148 20 C 6.221869 8.289710 2.455755 5.377741 7.517185 21 C 7.231121 9.255791 3.729670 4.819526 8.484303 22 C 7.973827 10.081015 4.867850 3.501386 9.183025 23 C 7.832047 10.037436 5.070809 2.586411 9.013129 24 C 6.911537 9.155965 4.228662 3.501481 8.109348 25 C 6.047888 8.245622 2.849227 4.820530 7.316962 26 C 3.619718 4.165592 4.409663 11.309559 4.257387 27 C 3.999041 4.543957 5.166957 11.523269 4.468952 28 C 4.960934 4.962655 6.509670 12.847507 5.122915 29 C 5.548092 5.067738 7.178360 13.907607 5.570610 30 C 5.277854 4.721641 6.658255 13.739232 5.396386 31 C 4.364521 4.257594 5.336225 12.502406 4.760024 32 H 2.094568 2.144718 6.883993 10.893666 1.077452 33 H 3.224338 2.147066 6.088769 12.467179 3.140598 34 H 3.498950 5.419224 1.960036 8.142844 4.746546 35 H 5.062976 5.866220 3.314876 10.914292 6.005418 36 H 7.352386 8.954734 3.340584 7.705763 8.583075 37 H 7.627509 9.513500 4.076026 5.620161 8.860601 38 H 8.843787 10.900970 5.825752 3.483337 10.020847 39 H 7.088637 9.347287 4.861748 3.484027 8.221191 40 H 5.504814 7.690533 2.492040 5.631846 6.768312 41 H 3.953462 4.920322 4.918828 10.748130 4.542336 42 H 6.459390 5.753509 8.246826 14.915407 6.336261 43 H 6.033134 5.189935 7.413490 14.629177 6.054666 44 H 3.283956 3.899513 3.763503 10.633270 4.107162 45 H 2.619192 4.195461 2.695976 8.930532 3.815041 46 H 5.622616 7.075336 2.924494 9.531893 6.711383 47 H 6.651651 7.841267 3.442858 10.486663 7.717979 48 H 5.879074 6.795460 4.132713 11.228076 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892138 2.503747 1.499663 2.477768 17 C 7.053989 4.644565 4.772093 3.903874 4.682845 18 C 6.703056 4.263559 4.238169 3.656465 4.325927 19 C 10.730320 8.835638 8.880664 8.881278 9.192116 20 C 7.544532 5.242679 5.249534 4.912653 5.438131 21 C 8.531835 6.310348 6.508812 6.131025 6.724970 22 C 9.485877 7.381362 7.567697 7.321287 7.829315 23 C 9.564044 7.548432 7.584620 7.508221 7.869325 24 C 8.698115 6.686296 6.540813 6.558144 6.809205 25 C 7.652307 5.486148 5.286636 5.199987 5.509007 26 C 3.290233 2.527701 1.516850 2.516213 3.004205 27 C 4.024053 3.636015 2.525889 3.554998 3.567801 28 C 4.604450 4.771118 3.793533 4.696152 4.571910 29 C 4.615527 5.106206 4.334308 5.072641 5.081045 30 C 3.981936 4.383945 3.832051 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563236 33 H 1.077240 2.824274 3.703229 4.709221 5.898729 34 H 4.706202 2.637007 1.919494 2.478744 3.008487 35 H 4.633972 2.753438 2.157453 1.089591 2.153817 36 H 7.918462 5.584712 5.821820 4.936868 5.688533 37 H 8.708449 6.490270 6.815682 6.306888 7.008874 38 H 10.312379 8.254297 8.534742 8.253610 8.805091 39 H 9.001239 7.130248 6.869239 7.025204 7.145071 40 H 7.109533 4.979124 4.551652 4.566330 4.737921 41 H 4.533137 3.895092 2.722534 3.780234 3.653970 42 H 5.438913 6.153210 5.413662 6.115910 6.037270 43 H 4.436850 5.042088 4.676264 5.095518 5.453606 44 H 2.638817 1.086271 2.183352 2.663770 4.134486 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498470 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722552 10.257517 6.734457 27 C 4.827999 7.187676 6.529844 10.533349 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829316 8.135355 7.910533 12.681642 9.046930 31 C 4.500260 6.782287 6.560239 11.425891 7.714577 32 H 7.059794 8.502702 7.734112 10.106518 8.040410 33 H 5.473840 7.181829 7.017163 11.439851 8.010375 34 H 2.469333 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598751 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851442 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756444 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102205 6.268090 9.800307 6.919756 42 H 7.580172 9.971499 9.579679 13.920242 10.585969 43 H 6.474827 8.685089 8.601755 13.554555 9.808966 44 H 3.044472 4.662454 4.599491 9.534988 5.743873 45 H 2.632090 3.930140 3.455478 7.854065 4.314695 46 H 2.745148 4.782149 4.140265 8.473060 5.014230 47 H 2.699054 4.526419 4.395802 9.382496 5.560959 48 H 3.427902 5.713563 5.374888 10.150475 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015421 9.053630 8.999000 7.884259 6.673729 27 C 8.706274 9.618472 9.368541 8.137983 7.045792 28 C 10.083270 10.999943 10.732043 9.483134 8.411868 29 C 10.820282 11.833695 11.693543 10.504174 9.355622 30 C 10.279728 11.387006 11.407197 10.315793 9.085077 31 C 8.923786 10.050468 10.126110 9.084362 7.825474 32 H 8.968583 9.532315 9.245844 8.346915 7.705948 33 H 8.977983 10.028276 10.214275 9.379851 8.252111 34 H 5.148611 6.027080 5.843525 4.702646 3.516916 35 H 6.802561 8.064262 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267344 5.289222 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704388 7.417412 6.422630 42 H 11.894828 12.899575 12.733648 11.524870 10.396046 43 H 10.990769 12.148252 12.253185 11.211726 9.951178 44 H 6.708154 7.877766 8.206337 7.444973 6.197163 45 H 5.311038 6.356355 6.568011 5.796253 4.630528 46 H 6.362424 7.338238 7.212564 6.061858 4.842142 47 H 6.749075 7.894658 8.044985 7.085644 5.785043 48 H 7.780550 8.868217 8.852699 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137115 5.136022 5.710453 6.256642 6.252325 33 H 3.395663 4.310106 4.740007 4.451038 3.559717 34 H 3.181704 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256364 9.528702 9.938637 9.113829 37 H 8.326446 9.154170 10.513558 11.135993 10.473258 38 H 10.034361 10.646033 12.028419 12.830123 12.335300 39 H 8.099997 8.171445 9.468248 10.583401 10.535073 40 H 5.844690 6.096461 7.444661 8.443689 8.269348 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360042 3.611569 4.716429 5.485158 5.324315 47 H 3.995880 4.610892 5.522438 5.912921 5.448103 48 H 2.664137 3.038786 3.795161 4.214833 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715407 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390222 5.247605 0.000000 35 H 2.804532 7.004063 4.398962 3.488095 0.000000 36 H 7.763938 9.350269 8.015632 5.249465 5.199872 37 H 9.099208 9.417995 9.050782 5.696290 6.829030 38 H 10.984203 10.354141 10.832722 7.057164 8.936677 39 H 9.376433 8.350509 9.752221 4.963191 8.037915 40 H 7.066508 7.169802 7.724123 2.689798 5.584952 41 H 3.358345 5.063925 5.009572 3.154517 4.414018 42 H 3.376745 6.939975 5.224833 6.904383 5.947381 43 H 2.129402 6.930864 3.786202 6.532395 4.530777 44 H 2.972310 5.153516 2.540639 3.533884 2.451021 45 H 4.130950 4.682949 3.704675 2.395968 3.255693 46 H 4.353311 7.438582 6.392973 2.552153 3.054041 47 H 4.500931 8.579364 6.691773 3.836275 2.508405 48 H 3.199535 7.594384 5.775812 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685994 2.449231 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769023 4.285873 4.942337 2.465913 0.000000 41 H 8.175459 8.844510 10.137678 7.346918 5.421287 42 H 10.993847 12.213988 13.900779 11.565373 9.465197 43 H 9.610821 11.099762 13.062882 11.484743 9.181686 44 H 5.522401 6.720044 8.685338 7.982335 5.776440 45 H 4.826686 5.504131 7.207102 6.317747 4.271530 46 H 5.799776 6.801718 8.358189 6.287584 3.971230 47 H 5.429608 6.936236 8.818153 7.500435 5.133891 48 H 6.718163 8.072207 9.856831 7.990608 5.625313 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715953 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371173 6.436795 6.187904 4.651743 4.332314 47 H 4.719875 6.816331 6.074715 4.766471 4.906617 48 H 3.315582 5.103893 4.705189 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842402232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443871416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000009 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1212 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000137 0.000005841 0.000002360 2 9 0.000002994 0.000004390 0.000002057 3 9 -0.000002886 -0.000002585 -0.000001336 4 8 -0.000000968 -0.000001347 -0.000000783 5 7 0.000005025 -0.000001257 0.000000078 6 7 0.000004735 -0.000003862 -0.000000990 7 7 0.000007710 -0.000003171 -0.000000364 8 7 -0.000001475 0.000001330 0.000000256 9 7 -0.000003712 -0.000007614 -0.000003415 10 6 0.000006373 -0.000004870 -0.000001154 11 6 0.000006551 -0.000001099 0.000000371 12 6 0.000003279 0.000000654 0.000000624 13 6 0.000000042 0.000000669 0.000000341 14 6 -0.000001124 0.000003330 0.000001108 15 6 -0.000004226 0.000003493 0.000000868 16 6 -0.000000884 0.000003318 0.000001256 17 6 -0.000000360 0.000004227 0.000001622 18 6 -0.000001090 0.000001852 0.000000542 19 6 -0.000003239 -0.000006005 -0.000002723 20 6 -0.000001621 -0.000000252 -0.000000266 21 6 -0.000000915 0.000000048 -0.000000054 22 6 -0.000001419 -0.000001896 -0.000000860 23 6 -0.000002653 -0.000004098 -0.000001905 24 6 -0.000003465 -0.000004305 -0.000002070 25 6 -0.000003000 -0.000002374 -0.000001323 26 6 0.000000198 0.000000780 0.000000406 27 6 -0.000001311 -0.000000955 -0.000000538 28 6 -0.000001461 -0.000000816 -0.000000489 29 6 -0.000000088 0.000000959 0.000000372 30 6 0.000001340 0.000002806 0.000001225 31 6 0.000001338 0.000002765 0.000001214 32 1 0.000006804 -0.000006949 -0.000001934 33 1 0.000007052 0.000000956 0.000001168 34 1 -0.000001436 -0.000001293 -0.000000562 35 1 -0.000000116 0.000004895 0.000001895 36 1 0.000000153 0.000005078 0.000001985 37 1 0.000000223 0.000001640 0.000000675 38 1 -0.000000768 -0.000001687 -0.000000728 39 1 -0.000004553 -0.000005981 -0.000002870 40 1 -0.000003604 -0.000002572 -0.000001430 41 1 -0.000002416 -0.000002390 -0.000001206 42 1 -0.000000259 0.000001008 0.000000357 43 1 0.000002469 0.000004226 0.000001942 44 1 0.000004198 0.000002452 0.000001435 45 1 0.000003238 0.000000082 0.000000411 46 1 -0.000005217 0.000001796 0.000000111 47 1 -0.000005177 0.000005201 0.000001439 48 1 -0.000004418 0.000003583 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007710 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000038 Search for a local minimum. Step number 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= -5.46D-12 DEPred=-1.42D-11 R= 3.85D-01 Trust test= 3.85D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00184 0.00234 0.00315 0.00353 0.00694 Eigenvalues --- 0.00860 0.01140 0.01355 0.01686 0.01770 Eigenvalues --- 0.01829 0.01896 0.01954 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02239 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02303 0.02313 0.02317 0.02330 0.02553 Eigenvalues --- 0.02610 0.02676 0.03402 0.03850 0.04732 Eigenvalues --- 0.04839 0.04982 0.05401 0.05459 0.05597 Eigenvalues --- 0.05697 0.05942 0.05980 0.06570 0.06984 Eigenvalues --- 0.07584 0.08351 0.08455 0.09609 0.12757 Eigenvalues --- 0.14874 0.15563 0.15872 0.15896 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16036 0.16081 0.16182 0.16503 0.17111 Eigenvalues --- 0.19229 0.19538 0.20973 0.22051 0.22250 Eigenvalues --- 0.22855 0.22904 0.23119 0.23649 0.24080 Eigenvalues --- 0.24272 0.24707 0.24967 0.25011 0.25054 Eigenvalues --- 0.25256 0.25680 0.25861 0.26509 0.26648 Eigenvalues --- 0.29558 0.30078 0.30554 0.31375 0.32615 Eigenvalues --- 0.33812 0.34147 0.34834 0.34950 0.34998 Eigenvalues --- 0.35065 0.35129 0.35395 0.35853 0.35951 Eigenvalues --- 0.35989 0.36010 0.36044 0.36064 0.36178 Eigenvalues --- 0.36416 0.36500 0.36649 0.37402 0.38574 Eigenvalues --- 0.39277 0.40411 0.41427 0.42477 0.42926 Eigenvalues --- 0.43292 0.44002 0.46135 0.46264 0.47012 Eigenvalues --- 0.47119 0.47336 0.47644 0.47976 0.48352 Eigenvalues --- 0.48846 0.49552 0.50852 0.52112 0.52904 Eigenvalues --- 0.53602 0.53925 0.54676 0.55784 0.60190 Eigenvalues --- 0.63702 0.67163 1.29230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.52786989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83913908D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.012445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902696 8.103401 6.707355 2 9 0 -1.696995 11.031349 3.033325 3 9 0 2.321672 9.168294 -0.073682 4 8 0 1.177102 8.315075 4.493227 5 7 0 1.079511 11.286944 4.980475 6 7 0 2.365787 11.070334 5.323345 7 7 0 2.157537 13.025845 4.211448 8 7 0 -0.480710 7.326360 6.511800 9 7 0 3.577548 4.015336 12.028172 10 6 0 2.968094 12.140436 4.841965 11 6 0 0.976254 12.449064 4.316294 12 6 0 0.046943 10.313916 5.241101 13 6 0 0.063434 9.133608 4.239870 14 6 0 -1.258356 8.319589 4.396131 15 6 0 -1.263092 7.089972 3.487263 16 6 0 -1.428190 7.895643 5.824563 17 6 0 -2.170592 7.374858 8.072479 18 6 0 -0.877311 7.027772 7.795508 19 6 0 2.820988 4.525320 11.312752 20 6 0 0.069019 6.385150 8.712404 21 6 0 -0.209795 6.269715 10.078391 22 6 0 0.686038 5.658889 10.933818 23 6 0 1.889907 5.153190 10.432339 24 6 0 2.181801 5.265578 9.070274 25 6 0 1.276024 5.876149 8.223192 26 6 0 0.193141 9.629452 2.812232 27 6 0 1.221567 9.170867 1.995442 28 6 0 1.318246 9.627099 0.694054 29 6 0 0.425103 10.532919 0.153630 30 6 0 -0.603144 11.000371 0.960315 31 6 0 -0.697119 10.542556 2.259210 32 1 0 4.028954 12.289674 4.956876 33 1 0 0.036017 12.825314 3.949092 34 1 0 0.990441 7.853032 5.328555 35 1 0 -2.085187 8.975610 4.125584 36 1 0 -2.727389 7.232311 8.982243 37 1 0 -1.128356 6.670684 10.482277 38 1 0 0.463835 5.576358 11.987635 39 1 0 3.111387 4.873705 8.683871 40 1 0 1.495482 5.957907 7.169251 41 1 0 1.937456 8.463520 2.382125 42 1 0 0.535744 10.864244 -0.867925 43 1 0 -1.327367 11.713825 0.596301 44 1 0 -0.907519 10.831619 5.209941 45 1 0 0.199424 9.921295 6.243553 46 1 0 -0.412951 6.452166 3.721824 47 1 0 -2.178848 6.518885 3.627763 48 1 0 -1.198196 7.387812 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382846 3.400839 5.619266 3.013129 0.000000 6 N 6.202829 4.663895 5.722552 3.113442 1.348698 7 N 7.487721 4.497044 5.768013 4.819960 2.185708 8 N 2.551088 5.225522 7.390171 2.792943 4.523878 9 N 9.328286 12.567916 13.213064 9.001404 10.430077 10 C 7.365019 5.124872 5.780578 4.238238 2.077108 11 C 6.296683 3.286668 5.643181 4.142646 1.342506 12 C 3.966945 2.903499 5.893535 2.414941 1.442534 13 C 3.993462 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752910 3.991087 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301392 17 C 1.711817 6.243981 9.474006 4.990201 5.952149 18 C 2.538354 6.275261 8.760107 4.096684 5.467551 19 C 8.171469 11.458163 12.306803 7.973113 9.426030 20 C 3.975386 7.547046 9.487657 4.770105 6.243074 21 C 4.688071 8.632374 10.857010 6.107457 7.267988 22 C 6.059508 9.846825 11.668601 6.984101 8.201958 23 C 6.748948 10.107623 11.255397 6.765993 8.246363 24 C 6.284007 9.205103 9.942971 5.590904 7.361953 25 C 4.971932 7.896179 8.987197 4.457665 6.311144 26 C 5.204327 2.363643 3.615496 2.349790 2.869532 27 C 6.352255 3.613391 2.343398 2.640698 3.661746 28 C 7.503185 4.066421 1.344167 4.021821 4.602769 29 C 7.741325 3.611699 2.347519 4.931170 4.929019 30 C 6.834387 2.344108 3.602805 4.781377 4.367510 31 C 5.531730 1.355701 4.055130 3.669497 3.334038 32 H 8.284735 6.170084 6.161521 4.913804 3.115324 33 H 6.208100 2.657117 5.897519 4.684060 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133304 10.547551 6.047205 6.851766 37 H 4.410328 8.650181 11.382838 6.624792 7.513611 38 H 6.752839 10.705409 12.721199 8.010959 9.060361 39 H 7.106810 9.641877 9.785800 5.757255 7.679408 40 H 4.915329 7.282692 7.965504 3.580323 5.776021 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970892 5.888815 43 H 7.270613 2.557633 4.499343 5.745425 5.019589 44 H 3.696777 2.323967 6.411785 3.345492 2.051405 45 H 3.625328 3.890269 6.706594 2.568937 2.057892 46 H 4.223601 4.805384 5.409378 2.567832 5.214089 47 H 3.538154 4.576884 6.401151 3.903553 5.931368 48 H 4.648452 3.724711 4.678647 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688505 0.000000 9 N 9.807959 12.012780 7.606753 0.000000 10 C 1.318946 1.355915 6.152879 10.864172 0.000000 11 C 2.201330 1.318749 5.760650 11.720391 2.083028 12 C 2.440485 3.587388 3.289162 9.909673 3.468228 13 C 3.197757 4.419907 2.953626 9.960088 4.223811 14 C 4.643354 5.818185 2.463187 10.008027 5.714938 15 C 5.690627 6.889102 3.133022 10.287483 6.726465 16 C 4.972338 6.463633 1.301575 8.865605 6.189594 17 C 6.464752 8.097773 2.300820 7.744352 7.717062 18 C 5.742088 7.617918 1.376355 6.843682 7.046267 19 C 8.883548 11.096289 6.464997 1.159436 9.994134 20 C 6.221881 8.289713 2.455756 5.377742 7.517196 21 C 7.231184 9.255840 3.729674 4.819526 8.484367 22 C 7.973876 10.081052 4.867854 3.501386 9.183076 23 C 7.832042 10.037421 5.070811 2.586411 9.013122 24 C 6.911477 9.155901 4.228662 3.501482 8.109286 25 C 6.047830 8.245563 2.849226 4.820530 7.316904 26 C 3.619699 4.165591 4.409661 11.309556 4.257373 27 C 3.999019 4.543961 5.166956 11.523272 4.468936 28 C 4.960907 4.962654 6.509670 12.847511 5.122892 29 C 5.548064 5.067730 7.178359 13.907607 5.570583 30 C 5.277829 4.721628 6.658253 13.739227 5.396360 31 C 4.364500 4.257583 5.336222 12.502399 4.760003 32 H 2.094568 2.144718 6.883992 10.893652 1.077452 33 H 3.224338 2.147066 6.088758 12.467144 3.140598 34 H 3.498948 5.419229 1.960035 8.142844 4.746547 35 H 5.062970 5.866215 3.314875 10.914292 6.005412 36 H 7.352442 8.954777 3.340584 7.705767 8.583130 37 H 7.627616 9.513594 4.076033 5.620160 8.860711 38 H 8.843865 10.901035 5.825757 3.483337 10.020929 39 H 7.088530 9.347181 4.861746 3.484028 8.221080 40 H 5.504699 7.690427 2.492035 5.631846 6.768198 41 H 3.953444 4.920332 4.918829 10.748137 4.542327 42 H 6.459362 5.753499 8.246826 14.915409 6.336232 43 H 6.033110 5.189917 7.413488 14.629169 6.054638 44 H 3.283958 3.899511 3.763488 10.633241 4.107162 45 H 2.619199 4.195461 2.695964 8.930503 3.815045 46 H 5.622609 7.075338 2.924513 9.531927 6.711378 47 H 6.651646 7.841266 3.442871 10.486692 7.717975 48 H 5.879063 6.795459 4.132725 11.228104 6.760460 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867012 3.896916 2.550007 1.529059 0.000000 16 C 5.365619 2.892143 2.503748 1.499663 2.477768 17 C 7.054016 4.644591 4.772104 3.903873 4.682833 18 C 6.703062 4.263565 4.238173 3.656467 4.325930 19 C 10.730294 8.835617 8.880659 8.881282 9.192140 20 C 7.544529 5.242674 5.249535 4.912656 5.438142 21 C 8.531871 6.310377 6.508830 6.131031 6.724971 22 C 9.485902 7.381378 7.567711 7.321293 7.829322 23 C 9.564024 7.548415 7.584617 7.508225 7.869346 24 C 8.698054 6.686247 6.540791 6.558146 6.809238 25 C 7.652250 5.486099 5.286612 5.199988 5.509038 26 C 3.290241 2.527700 1.516850 2.516212 3.004203 27 C 4.024066 3.636014 2.525889 3.554996 3.567797 28 C 4.604461 4.771117 3.793533 4.696151 4.571907 29 C 4.615533 5.106204 4.334308 5.072640 5.081042 30 C 3.981935 4.383944 3.832050 4.406896 4.702363 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118613 6.635636 7.563228 33 H 1.077241 2.824274 3.703241 4.709225 5.898738 34 H 4.706207 2.637003 1.919493 2.478745 3.008492 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918496 5.584743 5.821833 4.936867 5.688518 37 H 8.708525 6.490331 6.815718 6.306897 7.008864 38 H 10.312426 8.254331 8.534765 8.253617 8.805091 39 H 9.001144 7.130174 6.869202 7.025204 7.145113 40 H 7.109437 4.979040 4.551606 4.566329 4.737968 41 H 4.533154 3.895092 2.722534 3.780232 3.653967 42 H 5.438918 6.153209 5.413662 6.115910 6.037267 43 H 4.436845 5.042087 4.676264 5.095519 5.453605 44 H 2.638813 1.086271 2.183353 2.663770 4.134486 45 H 3.272218 1.087342 2.157242 2.846674 4.213369 46 H 6.184341 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827998 7.187681 6.529847 10.533353 7.362483 28 C 6.071488 8.466743 7.874491 11.876158 8.738691 29 C 6.522990 8.911742 8.507681 12.897966 9.517530 30 C 5.829318 8.135363 7.910536 12.681638 9.046931 31 C 4.500261 6.782296 6.560241 11.425884 7.714577 32 H 7.059803 8.502751 7.734137 10.106510 8.040427 33 H 5.473842 7.181846 7.017163 11.439819 8.010364 34 H 2.469335 4.213063 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934348 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800314 6.919762 42 H 7.580172 9.971504 9.579682 13.920244 10.585972 43 H 6.474828 8.685097 8.601757 13.554549 9.808965 44 H 3.044473 4.662476 4.599492 9.534961 5.743863 45 H 2.632099 3.930176 3.455488 7.854039 4.314690 46 H 2.745150 4.782140 4.140272 8.473092 5.014247 47 H 2.699051 4.526396 4.395801 9.382522 5.560968 48 H 3.427902 5.713552 5.374892 10.150501 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053644 8.998998 7.884241 6.673710 27 C 8.706293 9.618489 9.368545 8.137971 7.045778 28 C 10.083289 10.999960 10.732048 9.483124 8.411856 29 C 10.820299 11.833710 11.693545 10.504161 9.355608 30 C 10.279744 11.387018 11.407194 10.315775 9.085059 31 C 8.923802 10.050480 10.126105 9.084342 7.825453 32 H 8.968657 9.532378 9.245843 8.346852 7.705890 33 H 8.978007 10.028288 10.214249 9.379792 8.252057 34 H 5.148631 6.027097 5.843527 4.702629 3.516895 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086443 8.704395 7.417403 6.422619 42 H 11.894846 12.899590 12.733651 11.524858 10.396033 43 H 10.990784 12.148264 12.253181 11.211707 9.951159 44 H 6.708174 7.877775 8.206315 7.444924 6.197114 45 H 5.311071 6.356373 6.567989 5.796194 4.630469 46 H 6.362430 7.338251 7.212594 6.061901 4.842184 47 H 6.749064 7.894656 8.045008 7.085687 5.785086 48 H 7.780553 8.868226 8.852722 7.736817 6.467274 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137095 5.135998 5.710420 6.256604 6.252291 33 H 3.395685 4.310135 4.740038 4.451066 3.559738 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234972 8.256370 9.528706 9.938643 9.113837 37 H 8.326479 9.154202 10.513589 11.136024 10.473290 38 H 10.034384 10.646059 12.028445 12.830147 12.335321 39 H 8.099965 8.171420 9.468225 10.583375 10.535042 40 H 5.844652 6.096428 7.444633 8.443659 8.269315 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433324 5.668796 6.124719 5.451709 46 H 3.360037 3.611561 4.716421 5.485152 5.324310 47 H 3.995879 4.610889 5.522437 5.912921 5.448104 48 H 2.664136 3.038786 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715382 0.000000 33 H 2.933287 4.152841 0.000000 34 H 4.416138 5.390223 5.247612 0.000000 35 H 2.804533 7.004055 4.398963 3.488095 0.000000 36 H 7.763949 9.350331 8.015654 5.249476 5.199870 37 H 9.099241 9.418118 9.050842 5.696323 6.829037 38 H 10.984224 10.354238 10.832754 7.057188 8.936681 39 H 9.376399 8.350390 9.752134 4.963159 8.037909 40 H 7.066471 7.169683 7.724037 2.689745 5.584947 41 H 3.358345 5.063907 5.009601 3.154517 4.414017 42 H 3.376745 6.939934 5.224861 6.904383 5.947382 43 H 2.129402 6.930829 3.786216 6.532395 4.530779 44 H 2.972312 5.153517 2.540633 3.533879 2.451020 45 H 4.130950 4.682954 3.704670 2.395964 3.255697 46 H 4.353307 7.438574 6.392984 2.552160 3.054041 47 H 4.500932 8.579356 6.691780 3.836278 2.508405 48 H 3.199533 7.594371 5.775824 3.651992 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844542 10.137706 7.346896 5.421256 42 H 10.993852 12.214018 13.900803 11.565349 9.465170 43 H 9.610831 11.099793 13.062902 11.484710 9.181653 44 H 5.522429 6.720095 8.685363 7.982264 5.776364 45 H 4.826727 5.504203 7.207140 6.317661 4.271431 46 H 5.799764 6.801712 8.358195 6.287640 3.971293 47 H 5.429579 6.936205 8.818140 7.500496 5.133959 48 H 6.718147 8.072201 9.856835 7.990650 5.625356 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181600 6.118474 1.767023 0.000000 46 H 3.371165 6.436789 6.187900 4.651742 4.332318 47 H 4.719871 6.816330 6.074717 4.766471 4.906621 48 H 3.315582 5.103890 4.705186 4.427658 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841191632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442660821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000008 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3042 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1302 830. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000119 0.000005936 0.000002289 2 9 0.000002939 0.000004442 0.000002071 3 9 -0.000002910 -0.000002562 -0.000001347 4 8 -0.000001179 -0.000001432 -0.000000515 5 7 0.000004737 -0.000001371 0.000000101 6 7 0.000004828 -0.000003868 -0.000000910 7 7 0.000007554 -0.000003247 -0.000000349 8 7 -0.000001534 0.000001320 0.000000433 9 7 -0.000003684 -0.000007637 -0.000003411 10 6 0.000006438 -0.000004856 -0.000001193 11 6 0.000006747 -0.000000889 0.000000253 12 6 0.000003215 0.000000542 0.000000594 13 6 0.000000366 0.000000954 0.000000325 14 6 -0.000001143 0.000003280 0.000001185 15 6 -0.000004225 0.000003457 0.000000893 16 6 -0.000001025 0.000003200 0.000001134 17 6 -0.000000120 0.000004206 0.000001628 18 6 -0.000001129 0.000001714 0.000000580 19 6 -0.000003295 -0.000006005 -0.000002725 20 6 -0.000001699 -0.000000150 -0.000000281 21 6 -0.000000785 -0.000000011 -0.000000098 22 6 -0.000001360 -0.000001827 -0.000000937 23 6 -0.000002764 -0.000004027 -0.000001887 24 6 -0.000003610 -0.000004303 -0.000002131 25 6 -0.000002930 -0.000002440 -0.000001242 26 6 0.000000104 0.000000887 0.000000267 27 6 -0.000001368 -0.000000938 -0.000000481 28 6 -0.000001473 -0.000000813 -0.000000534 29 6 -0.000000124 0.000001003 0.000000376 30 6 0.000001376 0.000002740 0.000001296 31 6 0.000001566 0.000002581 0.000001131 32 1 0.000006802 -0.000006916 -0.000001913 33 1 0.000007111 0.000000878 0.000001185 34 1 -0.000001343 -0.000001156 -0.000000733 35 1 -0.000000143 0.000004905 0.000001912 36 1 0.000000180 0.000005051 0.000002026 37 1 0.000000202 0.000001735 0.000000698 38 1 -0.000000740 -0.000001666 -0.000000754 39 1 -0.000004547 -0.000006018 -0.000002873 40 1 -0.000003622 -0.000002608 -0.000001422 41 1 -0.000002413 -0.000002355 -0.000001195 42 1 -0.000000247 0.000000997 0.000000372 43 1 0.000002437 0.000004244 0.000001936 44 1 0.000004240 0.000002394 0.000001448 45 1 0.000003286 0.000000062 0.000000379 46 1 -0.000005254 0.000001815 0.000000097 47 1 -0.000005181 0.000005190 0.000001432 48 1 -0.000004398 0.000003564 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007637 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000041 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= 0.00D+00 DEPred=-2.01D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00217 0.00233 0.00289 0.00350 0.00698 Eigenvalues --- 0.00870 0.01136 0.01355 0.01687 0.01767 Eigenvalues --- 0.01828 0.01894 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02239 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02303 0.02313 0.02317 0.02330 0.02552 Eigenvalues --- 0.02611 0.02675 0.03402 0.03834 0.04730 Eigenvalues --- 0.04836 0.04989 0.05390 0.05457 0.05597 Eigenvalues --- 0.05697 0.05936 0.05976 0.06566 0.06954 Eigenvalues --- 0.07570 0.08323 0.08498 0.09607 0.12761 Eigenvalues --- 0.14848 0.15548 0.15883 0.15898 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16022 Eigenvalues --- 0.16036 0.16084 0.16183 0.16503 0.17113 Eigenvalues --- 0.19229 0.19555 0.21063 0.22053 0.22251 Eigenvalues --- 0.22874 0.22903 0.23105 0.23651 0.24112 Eigenvalues --- 0.24296 0.24709 0.24967 0.25007 0.25061 Eigenvalues --- 0.25262 0.25687 0.25850 0.26501 0.26615 Eigenvalues --- 0.29504 0.30104 0.30527 0.31322 0.32597 Eigenvalues --- 0.33845 0.34369 0.34820 0.34955 0.34997 Eigenvalues --- 0.35063 0.35146 0.35393 0.35856 0.35950 Eigenvalues --- 0.35989 0.36011 0.36048 0.36063 0.36177 Eigenvalues --- 0.36416 0.36501 0.36704 0.37405 0.38521 Eigenvalues --- 0.39311 0.40703 0.41463 0.42492 0.42936 Eigenvalues --- 0.43273 0.44012 0.46142 0.46260 0.47053 Eigenvalues --- 0.47125 0.47343 0.47643 0.47979 0.48346 Eigenvalues --- 0.48848 0.49588 0.50852 0.52120 0.52992 Eigenvalues --- 0.53574 0.53989 0.54668 0.55798 0.60216 Eigenvalues --- 0.63744 0.67256 1.29280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.11852663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16549942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 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-0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.331898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103434 6.707364 2 9 0 -1.697011 11.031329 3.033307 3 9 0 2.321697 9.168310 -0.073668 4 8 0 1.177108 8.315094 4.493238 5 7 0 1.079487 11.286958 4.980482 6 7 0 2.365758 11.070365 5.323383 7 7 0 2.157513 13.025860 4.211456 8 7 0 -0.480709 7.326350 6.511795 9 7 0 3.577536 4.015288 12.028151 10 6 0 2.968064 12.140467 4.842004 11 6 0 0.976234 12.449069 4.316284 12 6 0 0.046923 10.313924 5.241098 13 6 0 0.063434 9.133614 4.239870 14 6 0 -1.258350 8.319581 4.396127 15 6 0 -1.263067 7.089960 3.487265 16 6 0 -1.428186 7.895641 5.824560 17 6 0 -2.170575 7.374892 8.072489 18 6 0 -0.877303 7.027782 7.795509 19 6 0 2.820979 4.525283 11.312735 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209756 6.269777 10.078400 22 6 0 0.686072 5.658939 10.933822 23 6 0 1.889903 5.153166 10.432327 24 6 0 2.181765 5.265494 9.070249 25 6 0 1.275992 5.876078 8.223172 26 6 0 0.193143 9.629454 2.812231 27 6 0 1.221579 9.170878 1.995450 28 6 0 1.318260 9.627106 0.694060 29 6 0 0.425110 10.532914 0.153628 30 6 0 -0.603147 11.000356 0.960304 31 6 0 -0.697124 10.542545 2.259200 32 1 0 4.028921 12.289717 4.956937 33 1 0 0.036001 12.825304 3.949056 34 1 0 0.990445 7.853045 5.328562 35 1 0 -2.085186 8.975592 4.125572 36 1 0 -2.727366 7.232360 8.982260 37 1 0 -1.128287 6.670806 10.482297 38 1 0 0.463896 5.576456 11.987649 39 1 0 3.111321 4.873564 8.683835 40 1 0 1.495422 5.957790 7.169222 41 1 0 1.937475 8.463542 2.382140 42 1 0 0.535753 10.864236 -0.867928 43 1 0 -1.327377 11.713800 0.596283 44 1 0 -0.907543 10.831619 5.209927 45 1 0 0.199397 9.921306 6.243553 46 1 0 -0.412923 6.452161 3.721837 47 1 0 -2.178819 6.518865 3.627760 48 1 0 -1.198164 7.387794 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850248 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215435 4.784840 0.000000 5 N 5.382806 3.400849 5.619269 3.013124 0.000000 6 N 6.202783 4.663910 5.722580 3.113446 1.348698 7 N 7.487682 4.497059 5.768010 4.819950 2.185708 8 N 2.551088 5.225528 7.390170 2.792945 4.523886 9 N 9.328285 12.567931 13.213054 9.001405 10.430104 10 C 7.364974 5.124890 5.780600 4.238235 2.077108 11 C 6.296648 3.286677 5.643166 4.142634 1.342506 12 C 3.966908 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066477 5.789313 2.437398 3.822601 15 C 3.752932 3.991088 5.463544 2.909878 5.033096 16 C 1.731084 4.206649 7.104252 2.955658 4.301386 17 C 1.711817 6.243970 9.474003 4.990190 5.952115 18 C 2.538353 6.275259 8.760103 4.096678 5.467539 19 C 8.171467 11.458177 12.306794 7.973113 9.426054 20 C 3.975386 7.547050 9.487651 4.770101 6.243074 21 C 4.688072 8.632360 10.856990 6.107434 7.267945 22 C 6.059508 9.846817 11.668582 6.984082 8.201929 23 C 6.748946 10.107633 11.255388 6.765991 8.246380 24 C 6.284004 9.205131 9.942977 5.590924 7.362014 25 C 4.971929 7.896205 8.987205 4.457688 6.311203 26 C 5.204317 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741319 3.611699 2.347519 4.931171 4.929028 30 C 6.834377 2.344107 3.602805 4.781377 4.367520 31 C 5.531718 1.355701 4.055129 3.669497 3.334047 32 H 8.284688 6.170104 6.161557 4.913805 3.115324 33 H 6.208072 2.657116 5.897484 4.684043 2.125843 34 H 4.137658 4.753115 5.717188 0.972676 3.452658 35 H 2.845102 2.360038 6.090269 3.348731 4.011040 36 H 2.442264 7.133291 10.547548 6.047193 6.851724 37 H 4.410330 8.650148 11.382808 6.624753 7.513527 38 H 6.752841 10.705391 12.721172 8.010930 9.060308 39 H 7.106806 9.641919 9.785817 5.757292 7.679505 40 H 4.915323 7.282735 7.965528 3.580377 5.776125 41 H 6.501103 4.497448 2.583663 2.248762 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888823 43 H 7.270601 2.557632 4.499343 5.745425 5.019600 44 H 3.696740 2.323966 6.411783 3.345492 2.051406 45 H 3.625281 3.890269 6.706596 2.568937 2.057890 46 H 4.223619 4.805386 5.409387 2.567835 5.214090 47 H 3.538191 4.576882 6.401154 3.903555 5.931368 48 H 4.648473 3.724713 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851014 6.688511 0.000000 9 N 9.807977 12.012809 7.606751 0.000000 10 C 1.318946 1.355915 6.152882 10.864193 0.000000 11 C 2.201330 1.318749 5.760660 11.720423 2.083028 12 C 2.440485 3.587388 3.289173 9.909698 3.468228 13 C 3.197765 4.419904 2.953631 9.960095 4.223814 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133008 10.287456 6.726471 16 C 4.972329 6.463628 1.301575 8.865604 6.189586 17 C 6.464705 8.097738 2.300820 7.744351 7.717017 18 C 5.742066 7.617906 1.376355 6.843680 7.046246 19 C 8.883561 11.096313 6.464994 1.159436 9.994150 20 C 6.221869 8.289711 2.455755 5.377741 7.517185 21 C 7.231120 9.255790 3.729670 4.819526 8.484302 22 C 7.973826 10.081015 4.867850 3.501386 9.183025 23 C 7.832048 10.037438 5.070809 2.586411 9.013130 24 C 6.911540 9.155968 4.228662 3.501481 8.109351 25 C 6.047890 8.245625 2.849228 4.820530 7.316965 26 C 3.619719 4.165592 4.409663 11.309560 4.257388 27 C 3.999042 4.543957 5.166957 11.523269 4.468953 28 C 4.960935 4.962655 6.509670 12.847507 5.122916 29 C 5.548093 5.067738 7.178360 13.907607 5.570612 30 C 5.277856 4.721642 6.658255 13.739233 5.396388 31 C 4.364522 4.257594 5.336225 12.502407 4.760025 32 H 2.094568 2.144718 6.883993 10.893667 1.077452 33 H 3.224338 2.147066 6.088769 12.467182 3.140598 34 H 3.498950 5.419223 1.960036 8.142844 4.746546 35 H 5.062976 5.866220 3.314876 10.914292 6.005418 36 H 7.352385 8.954734 3.340584 7.705763 8.583074 37 H 7.627506 9.513497 4.076026 5.620161 8.860597 38 H 8.843785 10.900969 5.825752 3.483337 10.020845 39 H 7.088641 9.347291 4.861748 3.484027 8.221196 40 H 5.504819 7.690537 2.492040 5.631846 6.768317 41 H 3.953463 4.920321 4.918828 10.748129 4.542337 42 H 6.459392 5.753509 8.246826 14.915407 6.336263 43 H 6.033136 5.189936 7.413491 14.629178 6.054668 44 H 3.283956 3.899513 3.763504 10.633272 4.107162 45 H 2.619192 4.195461 2.695977 8.930534 3.815040 46 H 5.622617 7.075336 2.924493 9.531891 6.711383 47 H 6.651652 7.841267 3.442857 10.486662 7.717979 48 H 5.879074 6.795460 4.132713 11.228075 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.696000 2.528857 1.560186 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892138 2.503747 1.499663 2.477768 17 C 7.053989 4.644565 4.772092 3.903874 4.682845 18 C 6.703056 4.263559 4.238169 3.656465 4.325927 19 C 10.730322 8.835640 8.880664 8.881278 9.192115 20 C 7.544533 5.242680 5.249535 4.912653 5.438131 21 C 8.531835 6.310348 6.508811 6.131025 6.724970 22 C 9.485878 7.381362 7.567697 7.321287 7.829315 23 C 9.564046 7.548434 7.584621 7.508221 7.869325 24 C 8.698118 6.686299 6.540814 6.558144 6.809203 25 C 7.652310 5.486151 5.286637 5.199987 5.509005 26 C 3.290233 2.527701 1.516850 2.516213 3.004205 27 C 4.024053 3.636015 2.525889 3.554998 3.567801 28 C 4.604449 4.771118 3.793533 4.696152 4.571910 29 C 4.615527 5.106206 4.334308 5.072641 5.081045 30 C 3.981936 4.383946 3.832051 4.406896 4.702364 31 C 3.265969 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563237 33 H 1.077240 2.824274 3.703228 4.709220 5.898728 34 H 4.706202 2.637007 1.919494 2.478744 3.008486 35 H 4.633973 2.753437 2.157453 1.089591 2.153817 36 H 7.918462 5.584712 5.821820 4.936868 5.688533 37 H 8.708447 6.490269 6.815681 6.306888 7.008875 38 H 10.312378 8.254297 8.534742 8.253609 8.805091 39 H 9.001243 7.130251 6.869240 7.025204 7.145069 40 H 7.109537 4.979128 4.551654 4.566331 4.737919 41 H 4.533136 3.895092 2.722534 3.780234 3.653970 42 H 5.438912 6.153210 5.413662 6.115910 6.037270 43 H 4.436850 5.042089 4.676264 5.095518 5.453606 44 H 2.638817 1.086271 2.183352 2.663771 4.134486 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184337 4.175263 2.772267 2.157932 1.088373 47 H 6.752462 4.686071 3.498470 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598111 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761378 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722552 10.257517 6.734457 27 C 4.827999 7.187676 6.529843 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829316 8.135355 7.910533 12.681643 9.046930 31 C 4.500260 6.782286 6.560239 11.425891 7.714577 32 H 7.059794 8.502701 7.734112 10.106520 8.040410 33 H 5.473840 7.181829 7.017164 11.439853 8.010376 34 H 2.469333 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598751 2.934346 37 H 4.825420 2.718322 2.721995 4.570515 2.155849 38 H 6.851442 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667717 3.397246 40 H 3.756444 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102205 6.268090 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585969 43 H 6.474827 8.685089 8.601755 13.554556 9.808966 44 H 3.044472 4.662454 4.599492 9.534990 5.743874 45 H 2.632090 3.930140 3.455478 7.854067 4.314696 46 H 2.745148 4.782149 4.140264 8.473058 5.014229 47 H 2.699054 4.526419 4.395802 9.382495 5.560958 48 H 3.427902 5.713563 5.374888 10.150474 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015420 9.053629 8.999000 7.884260 6.673730 27 C 8.706273 9.618471 9.368541 8.137983 7.045793 28 C 10.083270 10.999943 10.732043 9.483135 8.411868 29 C 10.820282 11.833695 11.693544 10.504175 9.355622 30 C 10.279728 11.387005 11.407197 10.315794 9.085078 31 C 8.923786 10.050468 10.126110 9.084363 7.825475 32 H 8.968581 9.532314 9.245845 8.346918 7.705951 33 H 8.977983 10.028277 10.214277 9.379854 8.252114 34 H 5.148610 6.027080 5.843525 4.702647 3.516917 35 H 6.802560 8.064262 8.377794 7.511427 6.139611 36 H 2.909716 4.235069 5.267344 5.289222 4.294483 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086423 8.704388 7.417412 6.422631 42 H 11.894828 12.899575 12.733648 11.524871 10.396046 43 H 10.990769 12.148252 12.253186 11.211727 9.951179 44 H 6.708155 7.877767 8.206339 7.444976 6.197165 45 H 5.311037 6.356355 6.568013 5.796256 4.630531 46 H 6.362423 7.338237 7.212563 6.061856 4.842140 47 H 6.749075 7.894658 8.044984 7.085642 5.785042 48 H 7.780550 8.868216 8.852698 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137116 5.136023 5.710455 6.256644 6.252326 33 H 3.395662 4.310104 4.740005 4.451037 3.559716 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326445 9.154169 10.513557 11.135993 10.473258 38 H 10.034360 10.646032 12.028418 12.830122 12.335299 39 H 8.099999 8.171446 9.468248 10.583402 10.535074 40 H 5.844691 6.096462 7.444662 8.443690 8.269349 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443717 4.433326 5.668798 6.124720 5.451710 46 H 3.360042 3.611569 4.716429 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912921 5.448103 48 H 2.664136 3.038786 3.795161 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715409 0.000000 33 H 2.933269 4.152841 0.000000 34 H 4.416138 5.390222 5.247605 0.000000 35 H 2.804532 7.004063 4.398962 3.488095 0.000000 36 H 7.763938 9.350267 8.015632 5.249465 5.199872 37 H 9.099207 9.417991 9.050781 5.696288 6.829029 38 H 10.984203 10.354138 10.832722 7.057163 8.936677 39 H 9.376434 8.350514 9.752225 4.963192 8.037915 40 H 7.066509 7.169806 7.724127 2.689800 5.584952 41 H 3.358345 5.063926 5.009571 3.154517 4.414018 42 H 3.376744 6.939977 5.224832 6.904383 5.947381 43 H 2.129402 6.930866 3.786201 6.532395 4.530777 44 H 2.972310 5.153516 2.540639 3.533884 2.451021 45 H 4.130950 4.682948 3.704675 2.395969 3.255693 46 H 4.353311 7.438582 6.392973 2.552153 3.054041 47 H 4.500930 8.579364 6.691773 3.836275 2.508404 48 H 3.199534 7.594384 5.775811 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263296 0.000000 38 H 4.685994 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769022 4.285873 4.942337 2.465913 0.000000 41 H 8.175459 8.844509 10.137678 7.346919 5.421288 42 H 10.993847 12.213988 13.900778 11.565374 9.465198 43 H 9.610821 11.099761 13.062881 11.484745 9.181687 44 H 5.522402 6.720043 8.685338 7.982338 5.776443 45 H 4.826685 5.504130 7.207102 6.317751 4.271534 46 H 5.799776 6.801718 8.358189 6.287582 3.971227 47 H 5.429608 6.936237 8.818153 7.500433 5.133889 48 H 6.718163 8.072207 9.856830 7.990606 5.625311 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715953 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371174 6.436795 6.187904 4.651743 4.332314 47 H 4.719875 6.816330 6.074715 4.766471 4.906617 48 H 3.315582 5.103892 4.705189 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842030157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443499348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000008 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000135 0.000005834 0.000002362 2 9 0.000002996 0.000004403 0.000002057 3 9 -0.000002892 -0.000002583 -0.000001335 4 8 -0.000000982 -0.000001357 -0.000000780 5 7 0.000004991 -0.000001275 0.000000087 6 7 0.000004719 -0.000003858 -0.000001028 7 7 0.000007714 -0.000003203 -0.000000364 8 7 -0.000001489 0.000001337 0.000000227 9 7 -0.000003729 -0.000007605 -0.000003430 10 6 0.000006394 -0.000004823 -0.000001141 11 6 0.000006566 -0.000001122 0.000000387 12 6 0.000003304 0.000000659 0.000000618 13 6 0.000000013 0.000000650 0.000000329 14 6 -0.000001103 0.000003354 0.000001115 15 6 -0.000004233 0.000003496 0.000000875 16 6 -0.000000858 0.000003306 0.000001258 17 6 -0.000000376 0.000004225 0.000001621 18 6 -0.000001085 0.000001856 0.000000562 19 6 -0.000003216 -0.000006014 -0.000002701 20 6 -0.000001614 -0.000000257 -0.000000266 21 6 -0.000000913 0.000000043 -0.000000064 22 6 -0.000001430 -0.000001892 -0.000000875 23 6 -0.000002640 -0.000004109 -0.000001896 24 6 -0.000003473 -0.000004300 -0.000002064 25 6 -0.000003014 -0.000002362 -0.000001327 26 6 0.000000203 0.000000784 0.000000398 27 6 -0.000001317 -0.000000958 -0.000000519 28 6 -0.000001451 -0.000000820 -0.000000492 29 6 -0.000000081 0.000000959 0.000000362 30 6 0.000001333 0.000002806 0.000001241 31 6 0.000001337 0.000002766 0.000001213 32 1 0.000006806 -0.000006948 -0.000001936 33 1 0.000007053 0.000000967 0.000001172 34 1 -0.000001431 -0.000001287 -0.000000563 35 1 -0.000000117 0.000004894 0.000001895 36 1 0.000000155 0.000005084 0.000001983 37 1 0.000000223 0.000001634 0.000000676 38 1 -0.000000766 -0.000001689 -0.000000722 39 1 -0.000004548 -0.000005980 -0.000002870 40 1 -0.000003601 -0.000002569 -0.000001431 41 1 -0.000002416 -0.000002386 -0.000001207 42 1 -0.000000256 0.000001008 0.000000354 43 1 0.000002469 0.000004226 0.000001942 44 1 0.000004182 0.000002451 0.000001426 45 1 0.000003241 0.000000078 0.000000420 46 1 -0.000005211 0.000001798 0.000000112 47 1 -0.000005177 0.000005197 0.000001439 48 1 -0.000004416 0.000003582 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007714 RMS 0.000002881 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 0.000000043 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= 2.23D-11 DEPred=-2.33D-11 R=-9.56D-01 Trust test=-9.56D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 Eigenvalues --- 0.00177 0.00234 0.00316 0.00358 0.00693 Eigenvalues --- 0.00883 0.01140 0.01359 0.01687 0.01768 Eigenvalues --- 0.01822 0.01894 0.01954 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02240 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02303 0.02313 0.02317 0.02330 0.02558 Eigenvalues --- 0.02613 0.02676 0.03403 0.03863 0.04731 Eigenvalues --- 0.04838 0.04979 0.05391 0.05457 0.05597 Eigenvalues --- 0.05697 0.05941 0.05983 0.06576 0.06989 Eigenvalues --- 0.07591 0.08319 0.08514 0.09617 0.12768 Eigenvalues --- 0.14867 0.15569 0.15896 0.15897 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16024 Eigenvalues --- 0.16039 0.16084 0.16180 0.16515 0.17078 Eigenvalues --- 0.19217 0.19592 0.21005 0.22052 0.22241 Eigenvalues --- 0.22878 0.22899 0.23118 0.23653 0.24095 Eigenvalues --- 0.24275 0.24693 0.24967 0.25006 0.25039 Eigenvalues --- 0.25268 0.25675 0.25871 0.26518 0.26649 Eigenvalues --- 0.29563 0.30125 0.30530 0.31300 0.32627 Eigenvalues --- 0.33845 0.34659 0.34848 0.34966 0.34998 Eigenvalues --- 0.35064 0.35176 0.35432 0.35858 0.35951 Eigenvalues --- 0.35988 0.36013 0.36047 0.36067 0.36179 Eigenvalues --- 0.36416 0.36501 0.36801 0.37414 0.38506 Eigenvalues --- 0.39296 0.40700 0.41479 0.42495 0.42938 Eigenvalues --- 0.43314 0.44012 0.46137 0.46248 0.47040 Eigenvalues --- 0.47154 0.47333 0.47642 0.47979 0.48351 Eigenvalues --- 0.48845 0.49596 0.50861 0.52132 0.53057 Eigenvalues --- 0.53598 0.53965 0.54684 0.55795 0.60246 Eigenvalues --- 0.63741 0.67473 1.29302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.55619600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77343847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13285 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00001 -0.00001 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24524 D6 -0.84945 -0.00000 0.00000 -0.00001 -0.00001 -0.84946 D7 -2.93283 0.00000 0.00000 -0.00001 -0.00001 -2.93284 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00002 0.00002 -1.34610 D15 2.79844 0.00000 0.00000 0.00002 0.00002 2.79846 D16 0.75155 0.00000 0.00000 0.00002 0.00002 0.75157 D17 1.70919 0.00000 0.00000 0.00002 0.00002 1.70921 D18 -0.42943 0.00000 0.00000 0.00002 0.00002 -0.42941 D19 -2.47632 -0.00000 0.00000 0.00002 0.00002 -2.47630 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 0.00000 0.00000 0.00000 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D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000051 0.000004 NO Predicted change in Energy=-2.757458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902699 8.103394 6.707353 2 9 0 -1.696992 11.031352 3.033328 3 9 0 2.321669 9.168292 -0.073684 4 8 0 1.177101 8.315070 4.493225 5 7 0 1.079515 11.286942 4.980474 6 7 0 2.365793 11.070328 5.323334 7 7 0 2.157538 13.025845 4.211447 8 7 0 -0.480710 7.326361 6.511801 9 7 0 3.577549 4.015345 12.028177 10 6 0 2.968098 12.140431 4.841956 11 6 0 0.976255 12.449065 4.316299 12 6 0 0.046947 10.313914 5.241101 13 6 0 0.063435 9.133607 4.239869 14 6 0 -1.258357 8.319590 4.396132 15 6 0 -1.263096 7.089974 3.487262 16 6 0 -1.428191 7.895642 5.824562 17 6 0 -2.170594 7.374851 8.072477 18 6 0 -0.877312 7.027770 7.795507 19 6 0 2.820988 4.525326 11.312756 20 6 0 0.069018 6.385150 8.712404 21 6 0 -0.209800 6.269708 10.078390 22 6 0 0.686033 5.658884 10.933818 23 6 0 1.889907 5.153194 10.432342 24 6 0 2.181806 5.265589 9.070278 25 6 0 1.276028 5.876158 8.223195 26 6 0 0.193141 9.629451 2.812232 27 6 0 1.221565 9.170865 1.995441 28 6 0 1.318244 9.627099 0.694054 29 6 0 0.425103 10.532922 0.153632 30 6 0 -0.603143 11.000374 0.960317 31 6 0 -0.697117 10.542558 2.259212 32 1 0 4.028959 12.289667 4.956860 33 1 0 0.036016 12.825318 3.949104 34 1 0 0.990441 7.853029 5.328553 35 1 0 -2.085187 8.975613 4.125586 36 1 0 -2.727393 7.232302 8.982240 37 1 0 -1.128365 6.670670 10.482274 38 1 0 0.463827 5.576348 11.987634 39 1 0 3.111395 4.873723 8.683878 40 1 0 1.495489 5.957920 7.169256 41 1 0 1.937454 8.463517 2.382123 42 1 0 0.535743 10.864248 -0.867923 43 1 0 -1.327364 11.713831 0.596305 44 1 0 -0.907515 10.831618 5.209944 45 1 0 0.199430 9.921292 6.243554 46 1 0 -0.412956 6.452166 3.721821 47 1 0 -2.178853 6.518888 3.627762 48 1 0 -1.198201 7.387815 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850270 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646712 4.215435 4.784838 0.000000 5 N 5.382853 3.400836 5.619264 3.013130 0.000000 6 N 6.202838 4.663889 5.722542 3.113441 1.348698 7 N 7.487727 4.497040 5.768015 4.819964 2.185708 8 N 2.551088 5.225521 7.390172 2.792943 4.523877 9 N 9.328286 12.567913 13.213067 9.001405 10.430073 10 C 7.365027 5.124866 5.780570 4.238239 2.077108 11 C 6.296687 3.286666 5.643187 4.142651 1.342506 12 C 3.966951 2.903498 5.893535 2.414941 1.442534 13 C 3.993465 2.855920 4.869041 1.405149 2.493544 14 C 2.844704 3.066478 5.789312 2.437397 3.822601 15 C 3.752906 3.991087 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301393 17 C 1.711817 6.243982 9.474006 4.990203 5.952155 18 C 2.538354 6.275260 8.760108 4.096685 5.467553 19 C 8.171469 11.458160 12.306806 7.973113 9.426027 20 C 3.975387 7.547045 9.487658 4.770106 6.243074 21 C 4.688070 8.632374 10.857013 6.107460 7.267993 22 C 6.059508 9.846824 11.668605 6.984104 8.201961 23 C 6.748948 10.107620 11.255399 6.765993 8.246361 24 C 6.284007 9.205099 9.942972 5.590902 7.361945 25 C 4.971933 7.896175 8.987197 4.457663 6.311136 26 C 5.204329 2.363643 3.615496 2.349790 2.869530 27 C 6.352256 3.613391 2.343398 2.640698 3.661745 28 C 7.503186 4.066421 1.344167 4.021821 4.602767 29 C 7.741326 3.611699 2.347519 4.931170 4.929016 30 C 6.834388 2.344108 3.602805 4.781377 4.367506 31 C 5.531732 1.355701 4.055130 3.669497 3.334035 32 H 8.284744 6.170077 6.161509 4.913805 3.115324 33 H 6.208102 2.657118 5.897531 4.684066 2.125844 34 H 4.137669 4.753113 5.717189 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011036 36 H 2.442263 7.133306 10.547552 6.047208 6.851773 37 H 4.410328 8.650183 11.382842 6.624797 7.513622 38 H 6.752839 10.705410 12.721204 8.010963 9.060367 39 H 7.106810 9.641871 9.785800 5.757251 7.679395 40 H 4.915330 7.282687 7.965503 3.580316 5.776008 41 H 6.501106 4.497448 2.583663 2.248761 3.931821 42 H 8.765272 4.498088 2.587781 5.970892 5.888812 43 H 7.270614 2.557633 4.499343 5.745424 5.019585 44 H 3.696782 2.323967 6.411786 3.345492 2.051405 45 H 3.625336 3.890269 6.706593 2.568937 2.057892 46 H 4.223597 4.805384 5.409378 2.567832 5.214090 47 H 3.538148 4.576884 6.401151 3.903553 5.931368 48 H 4.648448 3.724711 4.678647 3.272334 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688505 0.000000 9 N 9.807959 12.012777 7.606754 0.000000 10 C 1.318946 1.355915 6.152880 10.864172 0.000000 11 C 2.201330 1.318749 5.760649 11.720385 2.083028 12 C 2.440485 3.587388 3.289159 9.909667 3.468228 13 C 3.197755 4.419909 2.953625 9.960087 4.223810 14 C 4.643353 5.818186 2.463188 10.008028 5.714937 15 C 5.690625 6.889103 3.133024 10.287488 6.726464 16 C 4.972341 6.463635 1.301575 8.865606 6.189596 17 C 6.464762 8.097778 2.300819 7.744352 7.717071 18 C 5.742094 7.617920 1.376355 6.843682 7.046272 19 C 8.883548 11.096287 6.464997 1.159436 9.994135 20 C 6.221886 8.289714 2.455756 5.377742 7.517200 21 C 7.231195 9.255847 3.729674 4.819526 8.484378 22 C 7.973885 10.081057 4.867854 3.501386 9.183086 23 C 7.832043 10.037420 5.070811 2.586411 9.013124 24 C 6.911471 9.155895 4.228662 3.501482 8.109280 25 C 6.047825 8.245557 2.849226 4.820530 7.316899 26 C 3.619693 4.165591 4.409661 11.309555 4.257368 27 C 3.999011 4.543962 5.166957 11.523274 4.468931 28 C 4.960897 4.962655 6.509671 12.847513 5.122885 29 C 5.548054 5.067727 7.178359 13.907607 5.570574 30 C 5.277820 4.721624 6.658253 13.739226 5.396351 31 C 4.364493 4.257580 5.336222 12.502398 4.759996 32 H 2.094568 2.144718 6.883994 10.893654 1.077452 33 H 3.224338 2.147066 6.088755 12.467136 3.140598 34 H 3.498947 5.419231 1.960035 8.142844 4.746548 35 H 5.062969 5.866214 3.314875 10.914292 6.005410 36 H 7.352454 8.954784 3.340584 7.705767 8.583141 37 H 7.627634 9.513605 4.076033 5.620160 8.860728 38 H 8.843878 10.901043 5.825757 3.483337 10.020942 39 H 7.088518 9.347169 4.861746 3.484028 8.221068 40 H 5.504686 7.690416 2.492035 5.631846 6.768186 41 H 3.953437 4.920336 4.918829 10.748140 4.542324 42 H 6.459351 5.753496 8.246826 14.915410 6.336222 43 H 6.033101 5.189911 7.413488 14.629168 6.054629 44 H 3.283958 3.899510 3.763485 10.633234 4.107162 45 H 2.619201 4.195461 2.695962 8.930496 3.815046 46 H 5.622607 7.075340 2.924516 9.531935 6.711378 47 H 6.651644 7.841266 3.442874 10.486699 7.717973 48 H 5.879059 6.795459 4.132727 11.228110 6.760457 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439672 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867014 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892144 2.503748 1.499663 2.477768 17 C 7.054019 4.644596 4.772105 3.903873 4.682831 18 C 6.703063 4.263565 4.238174 3.656467 4.325931 19 C 10.730289 8.835612 8.880657 8.881283 9.192145 20 C 7.544527 5.242673 5.249535 4.912656 5.438145 21 C 8.531874 6.310379 6.508832 6.131032 6.724972 22 C 9.485903 7.381379 7.567712 7.321294 7.829324 23 C 9.564020 7.548411 7.584616 7.508226 7.869351 24 C 8.698046 6.686240 6.540788 6.558147 6.809244 25 C 7.652242 5.486091 5.286609 5.199988 5.509044 26 C 3.290244 2.527700 1.516850 2.516212 3.004203 27 C 4.024071 3.636014 2.525888 3.554996 3.567797 28 C 4.604466 4.771117 3.793533 4.696151 4.571907 29 C 4.615536 5.106204 4.334308 5.072641 5.081043 30 C 3.981936 4.383943 3.832050 4.406896 4.702363 31 C 3.265968 3.081813 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118611 6.635635 7.563225 33 H 1.077241 2.824274 3.703245 4.709227 5.898742 34 H 4.706209 2.637002 1.919492 2.478746 3.008494 35 H 4.633969 2.753438 2.157452 1.089591 2.153816 36 H 7.918500 5.584749 5.821835 4.936867 5.688515 37 H 8.708532 6.490337 6.815722 6.306898 7.008864 38 H 10.312430 8.254333 8.534768 8.253617 8.805093 39 H 9.001132 7.130163 6.869198 7.025204 7.145121 40 H 7.109425 4.979029 4.551600 4.566329 4.737976 41 H 4.533160 3.895092 2.722534 3.780232 3.653966 42 H 5.438920 6.153208 5.413662 6.115910 6.037267 43 H 4.436844 5.042086 4.676264 5.095519 5.453605 44 H 2.638811 1.086272 2.183353 2.663769 4.134485 45 H 3.272217 1.087342 2.157242 2.846675 4.213370 46 H 6.184344 4.175263 2.772264 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714148 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305746 5.195421 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753469 2.446477 2.417718 25 C 4.140598 3.761383 2.479113 3.709048 1.398310 26 C 3.835224 6.191982 5.722556 10.257514 6.734458 27 C 4.827999 7.187683 6.529848 10.533354 7.362484 28 C 6.071488 8.466743 7.874492 11.876160 8.738692 29 C 6.522990 8.911743 8.507681 12.897966 9.517531 30 C 5.829318 8.135364 7.910536 12.681637 9.046930 31 C 4.500261 6.782297 6.560242 11.425883 7.714577 32 H 7.059805 8.502762 7.734144 10.106513 8.040434 33 H 5.473842 7.181846 7.017161 11.439812 8.010361 34 H 2.469336 4.213065 3.202408 7.087679 3.801859 35 H 2.117664 4.260009 4.326821 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598755 2.934348 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851446 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876127 4.619405 2.667718 3.397246 40 H 3.756443 4.032824 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800316 6.919763 42 H 7.580173 9.971505 9.579683 13.920245 10.585973 43 H 6.474829 8.685098 8.601757 13.554547 9.808965 44 H 3.044472 4.662478 4.599490 9.534955 5.743860 45 H 2.632102 3.930183 3.455489 7.854033 4.314688 46 H 2.745150 4.782139 4.140274 8.473099 5.014251 47 H 2.699051 4.526393 4.395802 9.382529 5.560971 48 H 3.427901 5.713550 5.374893 10.150507 6.474985 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015441 9.053646 8.998998 7.884239 6.673708 27 C 8.706296 9.618492 9.368546 8.137970 7.045778 28 C 10.083291 10.999963 10.732049 9.483124 8.411855 29 C 10.820302 11.833712 11.693545 10.504160 9.355607 30 C 10.279746 11.387019 11.407194 10.315773 9.085057 31 C 8.923803 10.050480 10.126104 9.084339 7.825451 32 H 8.968671 9.532391 9.245848 8.346848 7.705886 33 H 8.978006 10.028286 10.214243 9.379783 8.252049 34 H 5.148634 6.027099 5.843527 4.702627 3.516892 35 H 6.802564 8.064265 8.377794 7.511423 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285893 9.086446 8.704397 7.417403 6.422619 42 H 11.894848 12.899592 12.733652 11.524858 10.396032 43 H 10.990785 12.148264 12.253180 11.211704 9.951157 44 H 6.708174 7.877773 8.206309 7.444915 6.197106 45 H 5.311074 6.356373 6.567984 5.796185 4.630459 46 H 6.362432 7.338254 7.212600 6.061910 4.842192 47 H 6.749064 7.894658 8.045013 7.085696 5.785094 48 H 7.780555 8.868229 8.852727 7.736823 6.467279 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137089 5.135990 5.710408 6.256591 6.252279 33 H 3.395693 4.310145 4.740049 4.451076 3.559746 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039188 36 H 7.234974 8.256371 9.528707 9.938644 9.113839 37 H 8.326483 9.154206 10.513593 11.136028 10.473293 38 H 10.034387 10.646062 12.028448 12.830149 12.335323 39 H 8.099962 8.171418 9.468224 10.583373 10.535038 40 H 5.844647 6.096425 7.444631 8.443657 8.269311 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263853 45 H 3.443716 4.433324 5.668796 6.124718 5.451709 46 H 3.360037 3.611561 4.716421 5.485152 5.324310 47 H 3.995879 4.610889 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715373 0.000000 33 H 2.933294 4.152841 0.000000 34 H 4.416138 5.390224 5.247615 0.000000 35 H 2.804533 7.004053 4.398963 3.488095 0.000000 36 H 7.763950 9.350344 8.015654 5.249478 5.199870 37 H 9.099244 9.418138 9.050844 5.696328 6.829037 38 H 10.984226 10.354256 10.832753 7.057192 8.936681 39 H 9.376395 8.350378 9.752123 4.963155 8.037909 40 H 7.066466 7.169671 7.724026 2.689739 5.584947 41 H 3.358345 5.063902 5.009611 3.154518 4.414017 42 H 3.376745 6.939919 5.224871 6.904383 5.947382 43 H 2.129402 6.930817 3.786221 6.532395 4.530779 44 H 2.972312 5.153517 2.540631 3.533878 2.451020 45 H 4.130949 4.682956 3.704668 2.395962 3.255698 46 H 4.353307 7.438573 6.392988 2.552162 3.054041 47 H 4.500932 8.579355 6.691783 3.836280 2.508405 48 H 3.199533 7.594366 5.775829 3.651994 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263277 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304234 4.943563 4.291632 0.000000 40 H 4.769035 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844546 10.137710 7.346895 5.421253 42 H 10.993853 12.214022 13.900806 11.565348 9.465168 43 H 9.610832 11.099795 13.062903 11.484707 9.181649 44 H 5.522432 6.720099 8.685363 7.982253 5.776353 45 H 4.826735 5.504211 7.207143 6.317648 4.271417 46 H 5.799762 6.801712 8.358198 6.287650 3.971303 47 H 5.429575 6.936202 8.818141 7.500507 5.133970 48 H 6.718145 8.072200 9.856836 7.990658 5.625363 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246961 4.715956 0.000000 45 H 4.478447 7.181600 6.118473 1.767023 0.000000 46 H 3.371165 6.436789 6.187900 4.651741 4.332319 47 H 4.719871 6.816331 6.074717 4.766470 4.906623 48 H 3.315582 5.103891 4.705187 4.427657 4.777179 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841165875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442635064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 -0.000020 0.000024 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 841. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1098 588. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000113 0.000005936 0.000002292 2 9 0.000002936 0.000004436 0.000002066 3 9 -0.000002899 -0.000002566 -0.000001354 4 8 -0.000001154 -0.000001438 -0.000000493 5 7 0.000004693 -0.000001373 0.000000109 6 7 0.000004854 -0.000003864 -0.000000880 7 7 0.000007559 -0.000003243 -0.000000329 8 7 -0.000001518 0.000001326 0.000000438 9 7 -0.000003667 -0.000007653 -0.000003401 10 6 0.000006444 -0.000004850 -0.000001211 11 6 0.000006740 -0.000000921 0.000000199 12 6 0.000003189 0.000000530 0.000000600 13 6 0.000000345 0.000001006 0.000000330 14 6 -0.000001122 0.000003290 0.000001184 15 6 -0.000004231 0.000003448 0.000000887 16 6 -0.000001040 0.000003201 0.000001141 17 6 -0.000000092 0.000004218 0.000001632 18 6 -0.000001148 0.000001700 0.000000584 19 6 -0.000003322 -0.000005984 -0.000002743 20 6 -0.000001714 -0.000000139 -0.000000299 21 6 -0.000000777 -0.000000014 -0.000000082 22 6 -0.000001363 -0.000001822 -0.000000931 23 6 -0.000002767 -0.000004025 -0.000001885 24 6 -0.000003616 -0.000004304 -0.000002145 25 6 -0.000002910 -0.000002452 -0.000001238 26 6 0.000000103 0.000000893 0.000000265 27 6 -0.000001364 -0.000000943 -0.000000482 28 6 -0.000001503 -0.000000793 -0.000000545 29 6 -0.000000113 0.000000995 0.000000381 30 6 0.000001375 0.000002737 0.000001304 31 6 0.000001574 0.000002577 0.000001114 32 1 0.000006801 -0.000006918 -0.000001907 33 1 0.000007116 0.000000882 0.000001189 34 1 -0.000001353 -0.000001167 -0.000000744 35 1 -0.000000144 0.000004905 0.000001911 36 1 0.000000179 0.000005051 0.000002031 37 1 0.000000202 0.000001739 0.000000701 38 1 -0.000000741 -0.000001661 -0.000000760 39 1 -0.000004549 -0.000006021 -0.000002878 40 1 -0.000003621 -0.000002614 -0.000001423 41 1 -0.000002414 -0.000002353 -0.000001195 42 1 -0.000000247 0.000000996 0.000000376 43 1 0.000002434 0.000004245 0.000001934 44 1 0.000004267 0.000002387 0.000001464 45 1 0.000003292 0.000000053 0.000000371 46 1 -0.000005252 0.000001816 0.000000099 47 1 -0.000005176 0.000005196 0.000001435 48 1 -0.000004397 0.000003558 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007653 RMS 0.000002883 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 0.000000049 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= -6.37D-12 DEPred=-2.76D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 Eigenvalues --- 0.00220 0.00233 0.00288 0.00350 0.00705 Eigenvalues --- 0.00884 0.01138 0.01357 0.01688 0.01766 Eigenvalues --- 0.01825 0.01896 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02239 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02291 Eigenvalues --- 0.02304 0.02313 0.02317 0.02331 0.02552 Eigenvalues --- 0.02611 0.02673 0.03402 0.03873 0.04729 Eigenvalues --- 0.04839 0.04988 0.05380 0.05455 0.05594 Eigenvalues --- 0.05697 0.05929 0.05984 0.06563 0.06956 Eigenvalues --- 0.07578 0.08304 0.08497 0.09609 0.12767 Eigenvalues --- 0.14814 0.15533 0.15897 0.15901 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16023 Eigenvalues --- 0.16038 0.16082 0.16180 0.16510 0.17088 Eigenvalues --- 0.19219 0.19567 0.21122 0.22053 0.22263 Eigenvalues --- 0.22879 0.22926 0.23122 0.23654 0.24076 Eigenvalues --- 0.24285 0.24688 0.24964 0.25005 0.25059 Eigenvalues --- 0.25270 0.25702 0.25848 0.26519 0.26594 Eigenvalues --- 0.29499 0.30110 0.30512 0.31269 0.32584 Eigenvalues --- 0.33841 0.34726 0.34891 0.34995 0.35005 Eigenvalues --- 0.35062 0.35205 0.35498 0.35859 0.35951 Eigenvalues --- 0.35990 0.36012 0.36049 0.36067 0.36175 Eigenvalues --- 0.36417 0.36501 0.36852 0.37431 0.38602 Eigenvalues --- 0.39276 0.40633 0.41453 0.42493 0.42934 Eigenvalues --- 0.43279 0.43994 0.46131 0.46234 0.47011 Eigenvalues --- 0.47128 0.47329 0.47636 0.47981 0.48341 Eigenvalues --- 0.48847 0.49554 0.50864 0.52145 0.53005 Eigenvalues --- 0.53561 0.53882 0.54675 0.55778 0.60295 Eigenvalues --- 0.63698 0.67946 1.29270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.08143366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19891556D-03 Quartic linear search produced a step of -0.40517. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 -0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 0.00000 -0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 -0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 -0.00000 0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.139115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103411 6.707358 2 9 0 -1.696999 11.031343 3.033319 3 9 0 2.321680 9.168298 -0.073677 4 8 0 1.177104 8.315080 4.493231 5 7 0 1.079503 11.286948 4.980477 6 7 0 2.365778 11.070343 5.323356 7 7 0 2.157528 13.025850 4.211450 8 7 0 -0.480710 7.326357 6.511798 9 7 0 3.577544 4.015320 12.028165 10 6 0 2.968084 12.140446 4.841977 11 6 0 0.976247 12.449066 4.316291 12 6 0 0.046937 10.313918 5.241100 13 6 0 0.063434 9.133610 4.239870 14 6 0 -1.258354 8.319587 4.396130 15 6 0 -1.263085 7.089969 3.487263 16 6 0 -1.428189 7.895642 5.824562 17 6 0 -2.170586 7.374869 8.072483 18 6 0 -0.877308 7.027775 7.795508 19 6 0 2.820985 4.525308 11.312747 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209783 6.269734 10.078394 22 6 0 0.686048 5.658904 10.933819 23 6 0 1.889906 5.153183 10.432335 24 6 0 2.181790 5.265553 9.070266 25 6 0 1.276014 5.876128 8.223186 26 6 0 0.193142 9.629452 2.812232 27 6 0 1.221571 9.170870 1.995445 28 6 0 1.318251 9.627101 0.694056 29 6 0 0.425106 10.532918 0.153630 30 6 0 -0.603144 11.000366 0.960311 31 6 0 -0.697120 10.542552 2.259207 32 1 0 4.028943 12.289689 4.956894 33 1 0 0.036010 12.825311 3.949082 34 1 0 0.990442 7.853036 5.328557 35 1 0 -2.085186 8.975605 4.125581 36 1 0 -2.727381 7.232327 8.982249 37 1 0 -1.128335 6.670721 10.482283 38 1 0 0.463854 5.576387 11.987639 39 1 0 3.111367 4.873663 8.683860 40 1 0 1.495464 5.957872 7.169243 41 1 0 1.937462 8.463526 2.382130 42 1 0 0.535748 10.864242 -0.867926 43 1 0 -1.327369 11.713818 0.596295 44 1 0 -0.907526 10.831618 5.209937 45 1 0 0.199417 9.921297 6.243553 46 1 0 -0.412943 6.452165 3.721827 47 1 0 -2.178840 6.518879 3.627763 48 1 0 -1.198188 7.387806 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646707 4.215435 4.784839 0.000000 5 N 5.382834 3.400842 5.619267 3.013128 0.000000 6 N 6.202815 4.663899 5.722560 3.113444 1.348698 7 N 7.487709 4.497047 5.768013 4.819958 2.185708 8 N 2.551088 5.225524 7.390171 2.792944 4.523880 9 N 9.328286 12.567920 13.213060 9.001404 10.430085 10 C 7.365005 5.124876 5.780584 4.238238 2.077108 11 C 6.296672 3.286670 5.643177 4.142643 1.342506 12 C 3.966933 2.903500 5.893535 2.414941 1.442534 13 C 3.993458 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789313 2.437397 3.822601 15 C 3.752916 3.991087 5.463543 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301390 17 C 1.711817 6.243978 9.474005 4.990197 5.952138 18 C 2.538353 6.275260 8.760106 4.096682 5.467547 19 C 8.171468 11.458167 12.306800 7.973112 9.426037 20 C 3.975386 7.547047 9.487655 4.770104 6.243073 21 C 4.688071 8.632370 10.857004 6.107450 7.267975 22 C 6.059508 9.846822 11.668595 6.984095 8.201949 23 C 6.748947 10.107626 11.255394 6.765992 8.246368 24 C 6.284006 9.205111 9.942972 5.590909 7.361971 25 C 4.971931 7.896187 8.987199 4.457671 6.311161 26 C 5.204324 2.363644 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640699 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929022 30 C 6.834384 2.344107 3.602805 4.781377 4.367512 31 C 5.531727 1.355701 4.055130 3.669497 3.334040 32 H 8.284721 6.170088 6.161532 4.913806 3.115324 33 H 6.208091 2.657116 5.897509 4.684055 2.125844 34 H 4.137664 4.753114 5.717189 0.972676 3.452658 35 H 2.845103 2.360038 6.090269 3.348731 4.011037 36 H 2.442263 7.133300 10.547550 6.047201 6.851752 37 H 4.410329 8.650171 11.382829 6.624780 7.513586 38 H 6.752839 10.705404 12.721191 8.010950 9.060345 39 H 7.106809 9.641889 9.785804 5.757265 7.679437 40 H 4.915327 7.282705 7.965511 3.580338 5.776052 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888817 43 H 7.270609 2.557632 4.499343 5.745425 5.019591 44 H 3.696764 2.323967 6.411785 3.345492 2.051405 45 H 3.625314 3.890270 6.706594 2.568936 2.057891 46 H 4.223607 4.805384 5.409381 2.567833 5.214090 47 H 3.538165 4.576884 6.401154 3.903554 5.931368 48 H 4.648458 3.724712 4.678649 3.272335 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688507 0.000000 9 N 9.807965 12.012790 7.606753 0.000000 10 C 1.318946 1.355915 6.152881 10.864180 0.000000 11 C 2.201330 1.318749 5.760653 11.720401 2.083028 12 C 2.440485 3.587388 3.289165 9.909680 3.468228 13 C 3.197760 4.419907 2.953627 9.960090 4.223812 14 C 4.643355 5.818185 2.463187 10.008025 5.714939 15 C 5.690630 6.889103 3.133018 10.287475 6.726467 16 C 4.972336 6.463632 1.301575 8.865605 6.189592 17 C 6.464737 8.097761 2.300820 7.744352 7.717048 18 C 5.742082 7.617914 1.376355 6.843681 7.046261 19 C 8.883553 11.096297 6.464996 1.159436 9.994140 20 C 6.221878 8.289712 2.455755 5.377742 7.517193 21 C 7.231165 9.255825 3.729672 4.819526 8.484348 22 C 7.973861 10.081041 4.867853 3.501386 9.183062 23 C 7.832044 10.037427 5.070810 2.586411 9.013125 24 C 6.911497 9.155922 4.228662 3.501481 8.109306 25 C 6.047848 8.245582 2.849226 4.820530 7.316922 26 C 3.619705 4.165591 4.409662 11.309557 4.257377 27 C 3.999025 4.543960 5.166956 11.523271 4.468941 28 C 4.960915 4.962655 6.509670 12.847510 5.122899 29 C 5.548072 5.067732 7.178359 13.907606 5.570591 30 C 5.277836 4.721631 6.658254 13.739228 5.396367 31 C 4.364506 4.257586 5.336223 12.502401 4.760009 32 H 2.094568 2.144718 6.883993 10.893659 1.077452 33 H 3.224338 2.147066 6.088761 12.467156 3.140598 34 H 3.498949 5.419228 1.960035 8.142843 4.746548 35 H 5.062971 5.866216 3.314875 10.914292 6.005413 36 H 7.352424 8.954763 3.340584 7.705765 8.583112 37 H 7.627584 9.513565 4.076031 5.620160 8.860677 38 H 8.843842 10.901016 5.825755 3.483337 10.020905 39 H 7.088564 9.347215 4.861746 3.484027 8.221116 40 H 5.504735 7.690460 2.492037 5.631846 6.768234 41 H 3.953449 4.920329 4.918828 10.748134 4.542330 42 H 6.459370 5.753502 8.246826 14.915408 6.336240 43 H 6.033117 5.189921 7.413489 14.629172 6.054646 44 H 3.283957 3.899512 3.763492 10.633249 4.107162 45 H 2.619196 4.195461 2.695968 8.930511 3.815043 46 H 5.622612 7.075337 2.924508 9.531917 6.711381 47 H 6.651648 7.841266 3.442866 10.486683 7.717976 48 H 5.879068 6.795460 4.132722 11.228096 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867011 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503748 1.499663 2.477768 17 C 7.054006 4.644582 4.772100 3.903873 4.682837 18 C 6.703060 4.263562 4.238172 3.656466 4.325929 19 C 10.730303 8.835623 8.880660 8.881281 9.192133 20 C 7.544529 5.242675 5.249534 4.912655 5.438139 21 C 8.531860 6.310368 6.508824 6.131029 6.724971 22 C 9.485894 7.381373 7.567707 7.321291 7.829320 23 C 9.564031 7.548420 7.584618 7.508224 7.869340 24 C 8.698073 6.686262 6.540797 6.558145 6.809228 25 C 7.652267 5.486113 5.286619 5.199987 5.509029 26 C 3.290238 2.527701 1.516850 2.516212 3.004204 27 C 4.024063 3.636015 2.525889 3.554997 3.567799 28 C 4.604458 4.771117 3.793533 4.696152 4.571908 29 C 4.615531 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702363 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118615 6.635637 7.563231 33 H 1.077240 2.824274 3.703237 4.709223 5.898735 34 H 4.706206 2.637004 1.919493 2.478745 3.008491 35 H 4.633969 2.753437 2.157452 1.089591 2.153816 36 H 7.918484 5.584733 5.821829 4.936867 5.688523 37 H 8.708501 6.490312 6.815707 6.306895 7.008867 38 H 10.312412 8.254320 8.534758 8.253614 8.805091 39 H 9.001174 7.130196 6.869213 7.025204 7.145101 40 H 7.109466 4.979066 4.551620 4.566329 4.737954 41 H 4.533149 3.895092 2.722534 3.780233 3.653969 42 H 5.438916 6.153209 5.413662 6.115910 6.037268 43 H 4.436846 5.042088 4.676264 5.095519 5.453605 44 H 2.638814 1.086271 2.183353 2.663769 4.134485 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734458 27 C 4.827999 7.187680 6.529846 10.533351 7.362481 28 C 6.071488 8.466741 7.874490 11.876157 8.738690 29 C 6.522990 8.911741 8.507680 12.897965 9.517529 30 C 5.829317 8.135360 7.910535 12.681639 9.046930 31 C 4.500261 6.782293 6.560241 11.425886 7.714577 32 H 7.059801 8.502735 7.734130 10.106515 8.040423 33 H 5.473841 7.181839 7.017162 11.439829 8.010367 34 H 2.469334 4.213059 3.202405 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718317 2.721996 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268092 9.800311 6.919760 42 H 7.580173 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685095 8.601756 13.554551 9.808965 44 H 3.044472 4.662467 4.599490 9.534969 5.743865 45 H 2.632097 3.930165 3.455484 7.854046 4.314691 46 H 2.745149 4.782144 4.140271 8.473083 5.014243 47 H 2.699052 4.526403 4.395801 9.382513 5.560965 48 H 3.427902 5.713555 5.374891 10.150494 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015433 9.053640 8.998999 7.884246 6.673715 27 C 8.706287 9.618483 9.368543 8.137974 7.045782 28 C 10.083283 10.999955 10.732046 9.483127 8.411859 29 C 10.820294 11.833705 11.693544 10.504165 9.355612 30 C 10.279739 11.387014 11.407195 10.315780 9.085065 31 C 8.923797 10.050476 10.126106 9.084348 7.825459 32 H 8.968635 9.532360 9.245845 8.346873 7.705909 33 H 8.977999 10.028285 10.214257 9.379810 8.252073 34 H 5.148624 6.027091 5.843526 4.702634 3.516901 35 H 6.802563 8.064264 8.377793 7.511424 6.139609 36 H 2.909712 4.235067 5.267346 5.289227 4.294488 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136409 1.079647 41 H 8.285884 9.086437 8.704392 7.417405 6.422622 42 H 11.894840 12.899585 12.733650 11.524861 10.396037 43 H 10.990780 12.148260 12.253182 11.211713 9.951165 44 H 6.708167 7.877771 8.206320 7.444938 6.197128 45 H 5.311060 6.356367 6.567995 5.796212 4.630486 46 H 6.362429 7.338247 7.212586 6.061889 4.842172 47 H 6.749067 7.894656 8.045000 7.085674 5.785072 48 H 7.780553 8.868224 8.852716 7.736808 6.467265 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137101 5.136006 5.710430 6.256615 6.252301 33 H 3.395678 4.310126 4.740029 4.451058 3.559731 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234969 8.256368 9.528705 9.938642 9.113835 37 H 8.326469 9.154192 10.513579 11.136015 10.473280 38 H 10.034377 10.646050 12.028437 12.830139 12.335315 39 H 8.099975 8.171427 9.468232 10.583383 10.535051 40 H 5.844663 6.096438 7.444641 8.443668 8.269325 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433324 5.668797 6.124719 5.451710 46 H 3.360038 3.611563 4.716423 5.485153 5.324310 47 H 3.995880 4.610891 5.522438 5.912922 5.448104 48 H 2.664137 3.038787 3.795162 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715389 0.000000 33 H 2.933282 4.152841 0.000000 34 H 4.416138 5.390224 5.247610 0.000000 35 H 2.804533 7.004057 4.398961 3.488095 0.000000 36 H 7.763945 9.350311 8.015645 5.249472 5.199871 37 H 9.099231 9.418081 9.050823 5.696313 6.829035 38 H 10.984218 10.354209 10.832744 7.057180 8.936680 39 H 9.376409 8.350429 9.752161 4.963169 8.037911 40 H 7.066482 7.169721 7.724063 2.689761 5.584948 41 H 3.358345 5.063914 5.009593 3.154517 4.414018 42 H 3.376744 6.939945 5.224853 6.904383 5.947382 43 H 2.129402 6.930839 3.786211 6.532395 4.530778 44 H 2.972312 5.153516 2.540635 3.533880 2.451019 45 H 4.130950 4.682952 3.704672 2.395964 3.255695 46 H 4.353307 7.438578 6.392980 2.552158 3.054041 47 H 4.500932 8.579360 6.691778 3.836278 2.508406 48 H 3.199533 7.594376 5.775820 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685989 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844532 10.137697 7.346903 5.421265 42 H 10.993851 12.214009 13.900795 11.565356 9.465178 43 H 9.610828 11.099783 13.062895 11.484720 9.181663 44 H 5.522418 6.720078 8.685354 7.982285 5.776386 45 H 4.826714 5.504181 7.207128 6.317687 4.271461 46 H 5.799769 6.801714 8.358194 6.287623 3.971274 47 H 5.429588 6.936214 8.818143 7.500477 5.133938 48 H 6.718153 8.072203 9.856834 7.990638 5.625343 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371168 6.436790 6.187901 4.651741 4.332317 47 H 4.719873 6.816332 6.074717 4.766470 4.906620 48 H 3.315584 5.103892 4.705187 4.427658 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841674630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443143814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2903 2703. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000005918 0.000002355 2 9 0.000002969 0.000004403 0.000002068 3 9 -0.000002909 -0.000002571 -0.000001332 4 8 -0.000001102 -0.000001373 -0.000000686 5 7 0.000004941 -0.000001283 0.000000054 6 7 0.000004734 -0.000003829 -0.000000976 7 7 0.000007656 -0.000003204 -0.000000373 8 7 -0.000001488 0.000001334 0.000000302 9 7 -0.000003734 -0.000007587 -0.000003439 10 6 0.000006434 -0.000004900 -0.000001143 11 6 0.000006626 -0.000000992 0.000000377 12 6 0.000003267 0.000000614 0.000000608 13 6 0.000000209 0.000000749 0.000000323 14 6 -0.000001192 0.000003268 0.000001143 15 6 -0.000004179 0.000003514 0.000000898 16 6 -0.000000890 0.000003261 0.000001194 17 6 -0.000000327 0.000004197 0.000001606 18 6 -0.000001098 0.000001825 0.000000545 19 6 -0.000003171 -0.000006090 -0.000002644 20 6 -0.000001629 -0.000000235 -0.000000231 21 6 -0.000000881 0.000000062 -0.000000096 22 6 -0.000001429 -0.000001863 -0.000000876 23 6 -0.000002710 -0.000004050 -0.000001918 24 6 -0.000003502 -0.000004298 -0.000002129 25 6 -0.000002999 -0.000002414 -0.000001311 26 6 0.000000158 0.000000821 0.000000365 27 6 -0.000001333 -0.000000942 -0.000000536 28 6 -0.000001423 -0.000000855 -0.000000480 29 6 -0.000000126 0.000000995 0.000000366 30 6 0.000001358 0.000002792 0.000001219 31 6 0.000001415 0.000002701 0.000001224 32 1 0.000006808 -0.000006932 -0.000001936 33 1 0.000007059 0.000000906 0.000001166 34 1 -0.000001394 -0.000001235 -0.000000635 35 1 -0.000000142 0.000004887 0.000001891 36 1 0.000000167 0.000005051 0.000001993 37 1 0.000000222 0.000001680 0.000000681 38 1 -0.000000755 -0.000001686 -0.000000720 39 1 -0.000004542 -0.000005994 -0.000002865 40 1 -0.000003615 -0.000002577 -0.000001417 41 1 -0.000002415 -0.000002379 -0.000001210 42 1 -0.000000254 0.000001004 0.000000356 43 1 0.000002460 0.000004230 0.000001943 44 1 0.000004197 0.000002442 0.000001440 45 1 0.000003249 0.000000063 0.000000413 46 1 -0.000005238 0.000001796 0.000000107 47 1 -0.000005188 0.000005192 0.000001430 48 1 -0.000004408 0.000003582 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007656 RMS 0.000002881 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 0.000000018 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= -3.77D-11 DEPred=-2.14D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00185 0.00233 0.00303 0.00359 0.00701 Eigenvalues --- 0.00890 0.01140 0.01365 0.01689 0.01769 Eigenvalues --- 0.01827 0.01901 0.01955 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02255 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02313 0.02317 0.02330 0.02559 Eigenvalues --- 0.02611 0.02674 0.03402 0.03866 0.04733 Eigenvalues --- 0.04854 0.04986 0.05387 0.05464 0.05597 Eigenvalues --- 0.05697 0.05945 0.05980 0.06590 0.06998 Eigenvalues --- 0.07589 0.08370 0.08510 0.09625 0.12789 Eigenvalues --- 0.14912 0.15578 0.15899 0.15903 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16028 Eigenvalues --- 0.16040 0.16087 0.16207 0.16522 0.17141 Eigenvalues --- 0.19205 0.19585 0.21166 0.22057 0.22249 Eigenvalues --- 0.22888 0.22965 0.23174 0.23656 0.24100 Eigenvalues --- 0.24269 0.24665 0.24980 0.25006 0.25058 Eigenvalues --- 0.25280 0.25715 0.25863 0.26533 0.26629 Eigenvalues --- 0.29563 0.30120 0.30513 0.31273 0.32618 Eigenvalues --- 0.33870 0.34746 0.34958 0.34998 0.35055 Eigenvalues --- 0.35131 0.35231 0.35501 0.35860 0.35951 Eigenvalues --- 0.35989 0.36013 0.36049 0.36073 0.36180 Eigenvalues --- 0.36416 0.36501 0.36864 0.37484 0.38852 Eigenvalues --- 0.39250 0.40669 0.41567 0.42495 0.42948 Eigenvalues --- 0.43313 0.44020 0.46137 0.46224 0.47114 Eigenvalues --- 0.47210 0.47385 0.47636 0.48002 0.48355 Eigenvalues --- 0.48846 0.49704 0.50863 0.52269 0.53125 Eigenvalues --- 0.53591 0.53871 0.54702 0.55809 0.60358 Eigenvalues --- 0.63722 0.68414 1.29409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.46405201D-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= 1.84933082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 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0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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=-9.366054D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103404 6.707355 2 9 0 -1.696997 11.031347 3.033323 3 9 0 2.321673 9.168296 -0.073682 4 8 0 1.177103 8.315077 4.493227 5 7 0 1.079509 11.286945 4.980477 6 7 0 2.365784 11.070336 5.323352 7 7 0 2.157536 13.025845 4.211449 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577546 4.015333 12.028171 10 6 0 2.968091 12.140438 4.841972 11 6 0 0.976253 12.449063 4.316293 12 6 0 0.046941 10.313916 5.241101 13 6 0 0.063434 9.133609 4.239869 14 6 0 -1.258355 8.319588 4.396130 15 6 0 -1.263089 7.089971 3.487263 16 6 0 -1.428190 7.895642 5.824562 17 6 0 -2.170590 7.374861 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820987 4.525317 11.312752 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209790 6.269723 10.078392 22 6 0 0.686042 5.658896 10.933818 23 6 0 1.889907 5.153188 10.432338 24 6 0 2.181797 5.265569 9.070272 25 6 0 1.276020 5.876141 8.223190 26 6 0 0.193141 9.629452 2.812231 27 6 0 1.221567 9.170868 1.995442 28 6 0 1.318246 9.627101 0.694054 29 6 0 0.425103 10.532920 0.153630 30 6 0 -0.603145 11.000370 0.960314 31 6 0 -0.697120 10.542555 2.259209 32 1 0 4.028951 12.289677 4.956887 33 1 0 0.036017 12.825312 3.949087 34 1 0 0.990441 7.853033 5.328554 35 1 0 -2.085187 8.975608 4.125582 36 1 0 -2.727387 7.232316 8.982245 37 1 0 -1.128349 6.670699 10.482279 38 1 0 0.463842 5.576371 11.987637 39 1 0 3.111380 4.873690 8.683868 40 1 0 1.495475 5.957893 7.169248 41 1 0 1.937457 8.463523 2.382125 42 1 0 0.535743 10.864245 -0.867925 43 1 0 -1.327369 11.713824 0.596300 44 1 0 -0.907521 10.831619 5.209940 45 1 0 0.199422 9.921294 6.243553 46 1 0 -0.412948 6.452165 3.721825 47 1 0 -2.178844 6.518882 3.627762 48 1 0 -1.198192 7.387809 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382842 3.400841 5.619267 3.013128 0.000000 6 N 6.202823 4.663897 5.722558 3.113442 1.348698 7 N 7.487717 4.497046 5.768013 4.819957 2.185708 8 N 2.551088 5.225523 7.390172 2.792944 4.523878 9 N 9.328286 12.567917 13.213065 9.001405 10.430078 10 C 7.365013 5.124874 5.780583 4.238237 2.077108 11 C 6.296679 3.286669 5.643179 4.142643 1.342506 12 C 3.966940 2.903499 5.893536 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752912 3.991088 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243979 9.474006 4.990200 5.952144 18 C 2.538354 6.275260 8.760107 4.096683 5.467548 19 C 8.171469 11.458164 12.306804 7.973114 9.426031 20 C 3.975386 7.547046 9.487657 4.770105 6.243072 21 C 4.688070 8.632371 10.857008 6.107455 7.267981 22 C 6.059508 9.846823 11.668601 6.984100 8.201953 23 C 6.748948 10.107623 11.255397 6.765993 8.246363 24 C 6.284006 9.205107 9.942974 5.590907 7.361958 25 C 4.971932 7.896182 8.987199 4.457668 6.311149 26 C 5.204326 2.363644 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602770 29 C 7.741324 3.611699 2.347519 4.931170 4.929021 30 C 6.834386 2.344107 3.602805 4.781377 4.367512 31 C 5.531729 1.355701 4.055130 3.669497 3.334040 32 H 8.284729 6.170087 6.161529 4.913804 3.115324 33 H 6.208098 2.657116 5.897512 4.684057 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452657 35 H 2.845103 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133303 10.547551 6.047204 6.851760 37 H 4.410328 8.650176 11.382835 6.624788 7.513600 38 H 6.752839 10.705406 12.721198 8.010956 9.060353 39 H 7.106810 9.641882 9.785804 5.757260 7.679417 40 H 4.915329 7.282698 7.965508 3.580330 5.776031 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970893 5.888817 43 H 7.270611 2.557633 4.499343 5.745425 5.019591 44 H 3.696772 2.323967 6.411786 3.345492 2.051405 45 H 3.625322 3.890269 6.706595 2.568936 2.057891 46 H 4.223603 4.805385 5.409380 2.567832 5.214089 47 H 3.538158 4.576885 6.401151 3.903553 5.931368 48 H 4.648455 3.724713 4.678646 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688505 0.000000 9 N 9.807958 12.012780 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864171 0.000000 11 C 2.201330 1.318749 5.760650 11.720392 2.083028 12 C 2.440485 3.587388 3.289162 9.909674 3.468228 13 C 3.197759 4.419906 2.953627 9.960089 4.223811 14 C 4.643355 5.818185 2.463187 10.008027 5.714939 15 C 5.690628 6.889102 3.133020 10.287481 6.726466 16 C 4.972337 6.463632 1.301575 8.865605 6.189593 17 C 6.464745 8.097768 2.300820 7.744352 7.717055 18 C 5.742084 7.617915 1.376355 6.843682 7.046263 19 C 8.883546 11.096289 6.464997 1.159436 9.994133 20 C 6.221878 8.289711 2.455756 5.377742 7.517193 21 C 7.231174 9.255832 3.729673 4.819526 8.484357 22 C 7.973867 10.081046 4.867854 3.501386 9.183067 23 C 7.832039 10.037420 5.070811 2.586411 9.013120 24 C 6.911482 9.155907 4.228662 3.501482 8.109291 25 C 6.047835 8.245568 2.849226 4.820530 7.316908 26 C 3.619703 4.165591 4.409662 11.309557 4.257376 27 C 3.999024 4.543960 5.166957 11.523273 4.468940 28 C 4.960913 4.962655 6.509671 12.847512 5.122897 29 C 5.548070 5.067731 7.178360 13.907608 5.570589 30 C 5.277834 4.721630 6.658254 13.739228 5.396365 31 C 4.364505 4.257585 5.336223 12.502400 4.760007 32 H 2.094568 2.144718 6.883991 10.893649 1.077452 33 H 3.224338 2.147066 6.088759 12.467147 3.140598 34 H 3.498947 5.419227 1.960036 8.142844 4.746546 35 H 5.062971 5.866216 3.314875 10.914292 6.005413 36 H 7.352434 8.954772 3.340584 7.705766 8.583122 37 H 7.627601 9.513580 4.076032 5.620160 8.860695 38 H 8.843853 10.901025 5.825756 3.483337 10.020916 39 H 7.088541 9.347191 4.861746 3.484027 8.221090 40 H 5.504711 7.690438 2.492036 5.631846 6.768210 41 H 3.953448 4.920330 4.918829 10.748138 4.542329 42 H 6.459368 5.753501 8.246826 14.915410 6.336238 43 H 6.033115 5.189920 7.413489 14.629171 6.054644 44 H 3.283957 3.899511 3.763489 10.633243 4.107162 45 H 2.619197 4.195461 2.695965 8.930504 3.815044 46 H 5.622610 7.075337 2.924510 9.531924 6.711378 47 H 6.651647 7.841266 3.442869 10.486690 7.717975 48 H 5.879065 6.795459 4.132724 11.228101 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867011 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054012 4.644588 4.772102 3.903873 4.682834 18 C 6.703061 4.263563 4.238173 3.656466 4.325930 19 C 10.730295 8.835618 8.880660 8.881282 9.192138 20 C 7.544528 5.242674 5.249535 4.912656 5.438141 21 C 8.531866 6.310372 6.508828 6.131030 6.724971 22 C 9.485897 7.381375 7.567709 7.321293 7.829322 23 C 9.564025 7.548416 7.584618 7.508225 7.869345 24 C 8.698060 6.686252 6.540794 6.558146 6.809234 25 C 7.652255 5.486104 5.286615 5.199988 5.509035 26 C 3.290239 2.527701 1.516850 2.516212 3.004203 27 C 4.024064 3.636015 2.525889 3.554996 3.567798 28 C 4.604459 4.771118 3.793533 4.696151 4.571907 29 C 4.615532 5.106205 4.334308 5.072641 5.081043 30 C 3.981935 4.383944 3.832050 4.406896 4.702363 31 C 3.265967 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635636 7.563229 33 H 1.077240 2.824275 3.703238 4.709224 5.898737 34 H 4.706205 2.637003 1.919493 2.478745 3.008491 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918492 5.584739 5.821831 4.936867 5.688520 37 H 8.708514 6.490322 6.815713 6.306896 7.008865 38 H 10.312419 8.254325 8.534762 8.253616 8.805091 39 H 9.001154 7.130182 6.869207 7.025204 7.145109 40 H 7.109447 4.979050 4.551612 4.566330 4.737963 41 H 4.533150 3.895093 2.722534 3.780232 3.653966 42 H 5.438917 6.153209 5.413662 6.115910 6.037268 43 H 4.436846 5.042087 4.676264 5.095519 5.453606 44 H 2.638814 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184340 4.175262 2.772264 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191980 5.722556 10.257515 6.734458 27 C 4.827999 7.187681 6.529847 10.533354 7.362483 28 C 6.071488 8.466742 7.874491 11.876159 8.738692 29 C 6.522990 8.911742 8.507681 12.897967 9.517531 30 C 5.829318 8.135362 7.910535 12.681639 9.046931 31 C 4.500261 6.782294 6.560241 11.425885 7.714577 32 H 7.059801 8.502744 7.734133 10.106507 8.040423 33 H 5.473842 7.181845 7.017163 11.439822 8.010365 34 H 2.469335 4.213062 3.202406 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919762 42 H 7.580172 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685096 8.601757 13.554550 9.808965 44 H 3.044473 4.662472 4.599491 9.534963 5.743863 45 H 2.632098 3.930172 3.455486 7.854040 4.314689 46 H 2.745149 4.782141 4.140271 8.473089 5.014245 47 H 2.699051 4.526399 4.395801 9.382520 5.560967 48 H 3.427902 5.713553 5.374891 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998999 7.884244 6.673713 27 C 8.706291 9.618488 9.368546 8.137974 7.045781 28 C 10.083287 10.999959 10.732049 9.483127 8.411858 29 C 10.820297 11.833709 11.693546 10.504164 9.355610 30 C 10.279742 11.387017 11.407195 10.315778 9.085062 31 C 8.923800 10.050478 10.126106 9.084345 7.825456 32 H 8.968645 9.532367 9.245840 8.346856 7.705894 33 H 8.978003 10.028286 10.214251 9.379798 8.252062 34 H 5.148629 6.027095 5.843527 4.702632 3.516898 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909710 4.235066 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285888 9.086442 8.704396 7.417406 6.422622 42 H 11.894844 12.899589 12.733652 11.524861 10.396036 43 H 10.990782 12.148262 12.253181 11.211710 9.951162 44 H 6.708170 7.877772 8.206316 7.444928 6.197119 45 H 5.311065 6.356369 6.567990 5.796199 4.630474 46 H 6.362429 7.338249 7.212591 6.061897 4.842179 47 H 6.749065 7.894657 8.045006 7.085683 5.785081 48 H 7.780553 8.868225 8.852720 7.736813 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137099 5.136003 5.710427 6.256612 6.252298 33 H 3.395680 4.310129 4.740032 4.451061 3.559734 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938643 9.113836 37 H 8.326475 9.154198 10.513585 11.136020 10.473285 38 H 10.034381 10.646056 12.028442 12.830144 12.335319 39 H 8.099970 8.171425 9.468230 10.583380 10.535047 40 H 5.844657 6.096434 7.444638 8.443664 8.269320 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360038 3.611563 4.716423 5.485153 5.324311 47 H 3.995879 4.610889 5.522436 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715387 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390222 5.247610 0.000000 35 H 2.804533 7.004057 4.398963 3.488095 0.000000 36 H 7.763947 9.350321 8.015652 5.249475 5.199871 37 H 9.099236 9.418100 9.050834 5.696320 6.829036 38 H 10.984221 10.354223 10.832749 7.057186 8.936680 39 H 9.376404 8.350401 9.752143 4.963164 8.037911 40 H 7.066476 7.169695 7.724046 2.689752 5.584948 41 H 3.358345 5.063912 5.009595 3.154518 4.414016 42 H 3.376745 6.939942 5.224856 6.904383 5.947381 43 H 2.129402 6.930836 3.786213 6.532395 4.530778 44 H 2.972312 5.153517 2.540635 3.533879 2.451021 45 H 4.130950 4.682953 3.704672 2.395963 3.255696 46 H 4.353308 7.438575 6.392982 2.552158 3.054041 47 H 4.500932 8.579358 6.691779 3.836278 2.508405 48 H 3.199534 7.594373 5.775822 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844539 10.137704 7.346901 5.421261 42 H 10.993851 12.214015 13.900800 11.565354 9.465174 43 H 9.610829 11.099788 13.062899 11.484715 9.181658 44 H 5.522424 6.720087 8.685358 7.982271 5.776373 45 H 4.826722 5.504192 7.207133 6.317669 4.271442 46 H 5.799765 6.801712 8.358195 6.287634 3.971286 47 H 5.429583 6.936209 8.818142 7.500490 5.133952 48 H 6.718150 8.072201 9.856834 7.990646 5.625351 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436790 6.187902 4.651742 4.332316 47 H 4.719871 6.816331 6.074717 4.766471 4.906620 48 H 3.315581 5.103891 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841171259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442640454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000124 0.000005905 0.000002362 2 9 0.000002960 0.000004403 0.000002069 3 9 -0.000002962 -0.000002536 -0.000001284 4 8 -0.000001102 -0.000001361 -0.000000644 5 7 0.000005042 -0.000001408 0.000000123 6 7 0.000004679 -0.000003767 -0.000000968 7 7 0.000007708 -0.000003160 -0.000000372 8 7 -0.000001513 0.000001340 0.000000270 9 7 -0.000003703 -0.000007628 -0.000003417 10 6 0.000006398 -0.000004957 -0.000001156 11 6 0.000006607 -0.000000968 0.000000329 12 6 0.000003290 0.000000646 0.000000608 13 6 0.000000227 0.000000714 0.000000377 14 6 -0.000001204 0.000003271 0.000001144 15 6 -0.000004200 0.000003482 0.000000894 16 6 -0.000000853 0.000003199 0.000001251 17 6 -0.000000353 0.000004266 0.000001654 18 6 -0.000001111 0.000001835 0.000000402 19 6 -0.000003375 -0.000005937 -0.000002819 20 6 -0.000001591 -0.000000247 -0.000000205 21 6 -0.000000892 0.000000052 -0.000000022 22 6 -0.000001282 -0.000001887 -0.000000909 23 6 -0.000002630 -0.000004102 -0.000001889 24 6 -0.000003567 -0.000004341 -0.000001995 25 6 -0.000002915 -0.000002444 -0.000001309 26 6 0.000000199 0.000000796 0.000000382 27 6 -0.000001277 -0.000000943 -0.000000602 28 6 -0.000001380 -0.000000874 -0.000000523 29 6 -0.000000129 0.000000985 0.000000396 30 6 0.000001387 0.000002786 0.000001153 31 6 0.000001340 0.000002755 0.000001214 32 1 0.000006797 -0.000006915 -0.000001919 33 1 0.000007028 0.000000908 0.000001138 34 1 -0.000001380 -0.000001228 -0.000000639 35 1 -0.000000139 0.000004911 0.000001898 36 1 0.000000175 0.000005062 0.000002010 37 1 0.000000223 0.000001718 0.000000682 38 1 -0.000000754 -0.000001653 -0.000000734 39 1 -0.000004587 -0.000006012 -0.000002877 40 1 -0.000003644 -0.000002600 -0.000001428 41 1 -0.000002417 -0.000002367 -0.000001194 42 1 -0.000000256 0.000001004 0.000000366 43 1 0.000002453 0.000004224 0.000001947 44 1 0.000004173 0.000002425 0.000001431 45 1 0.000003247 0.000000072 0.000000399 46 1 -0.000005250 0.000001802 0.000000100 47 1 -0.000005185 0.000005194 0.000001430 48 1 -0.000004410 0.000003581 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007708 RMS 0.000002883 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 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 Trust test= 0.00D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00224 0.00235 0.00285 0.00355 0.00701 Eigenvalues --- 0.00890 0.01134 0.01363 0.01689 0.01765 Eigenvalues --- 0.01825 0.01898 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02255 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02304 0.02313 0.02317 0.02331 0.02551 Eigenvalues --- 0.02606 0.02670 0.03402 0.03864 0.04734 Eigenvalues --- 0.04855 0.04982 0.05392 0.05461 0.05593 Eigenvalues --- 0.05698 0.05933 0.05987 0.06575 0.06968 Eigenvalues --- 0.07585 0.08365 0.08456 0.09627 0.12785 Eigenvalues --- 0.14863 0.15570 0.15897 0.15902 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16038 0.16083 0.16210 0.16518 0.17140 Eigenvalues --- 0.19210 0.19550 0.21191 0.22059 0.22255 Eigenvalues --- 0.22890 0.22969 0.23160 0.23654 0.24105 Eigenvalues --- 0.24280 0.24658 0.24979 0.25004 0.25053 Eigenvalues --- 0.25287 0.25699 0.25865 0.26535 0.26589 Eigenvalues --- 0.29513 0.30106 0.30486 0.31232 0.32583 Eigenvalues --- 0.33841 0.34742 0.34953 0.34996 0.35057 Eigenvalues --- 0.35133 0.35236 0.35498 0.35860 0.35950 Eigenvalues --- 0.35989 0.36013 0.36045 0.36071 0.36177 Eigenvalues --- 0.36416 0.36501 0.36845 0.37444 0.39013 Eigenvalues --- 0.39245 0.40540 0.41544 0.42499 0.42946 Eigenvalues --- 0.43312 0.44031 0.46128 0.46209 0.47099 Eigenvalues --- 0.47211 0.47404 0.47634 0.48005 0.48344 Eigenvalues --- 0.48845 0.49646 0.50890 0.52273 0.53082 Eigenvalues --- 0.53556 0.53834 0.54700 0.55831 0.60393 Eigenvalues --- 0.63748 0.68736 1.29395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.80845882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23563565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 -0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 -0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00001 0.00001 -3.12112 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24526 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08221 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70919 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 -0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 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3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000052 0.000004 NO Predicted change in Energy=-3.104276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902675 8.103444 6.707369 2 9 0 -1.697015 11.031323 3.033300 3 9 0 2.321709 9.168313 -0.073659 4 8 0 1.177109 8.315099 4.493244 5 7 0 1.079479 11.286964 4.980482 6 7 0 2.365749 11.070374 5.323388 7 7 0 2.157502 13.025867 4.211457 8 7 0 -0.480709 7.326348 6.511794 9 7 0 3.577534 4.015273 12.028142 10 6 0 2.968054 12.140477 4.842009 11 6 0 0.976224 12.449073 4.316282 12 6 0 0.046916 10.313927 5.241097 13 6 0 0.063433 9.133615 4.239872 14 6 0 -1.258350 8.319579 4.396127 15 6 0 -1.263062 7.089957 3.487267 16 6 0 -1.428186 7.895642 5.824561 17 6 0 -2.170570 7.374903 8.072494 18 6 0 -0.877301 7.027785 7.795510 19 6 0 2.820978 4.525270 11.312728 20 6 0 0.069026 6.385150 8.712400 21 6 0 -0.209745 6.269793 10.078403 22 6 0 0.686083 5.658951 10.933823 23 6 0 1.889903 5.153158 10.432322 24 6 0 2.181755 5.265469 9.070241 25 6 0 1.275982 5.876058 8.223166 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221585 9.170880 1.995454 28 6 0 1.318269 9.627107 0.694065 29 6 0 0.425117 10.532910 0.153628 30 6 0 -0.603145 11.000350 0.960300 31 6 0 -0.697124 10.542540 2.259197 32 1 0 4.028910 12.289731 4.956945 33 1 0 0.035991 12.825304 3.949050 34 1 0 0.990444 7.853048 5.328566 35 1 0 -2.085187 8.975589 4.125570 36 1 0 -2.727359 7.232374 8.982266 37 1 0 -1.128267 6.670839 10.482304 38 1 0 0.463915 5.576481 11.987653 39 1 0 3.111302 4.873524 8.683822 40 1 0 1.495405 5.957757 7.169213 41 1 0 1.937482 8.463547 2.382148 42 1 0 0.535762 10.864231 -0.867928 43 1 0 -1.327375 11.713791 0.596276 44 1 0 -0.907551 10.831621 5.209922 45 1 0 0.199388 9.921312 6.243553 46 1 0 -0.412917 6.452161 3.721841 47 1 0 -2.178813 6.518861 3.627760 48 1 0 -1.198158 7.387791 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850244 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646696 4.215436 4.784840 0.000000 5 N 5.382795 3.400851 5.619267 3.013124 0.000000 6 N 6.202771 4.663913 5.722578 3.113446 1.348698 7 N 7.487671 4.497062 5.768008 4.819950 2.185708 8 N 2.551088 5.225529 7.390168 2.792943 4.523890 9 N 9.328284 12.567936 13.213043 9.001402 10.430114 10 C 7.364962 5.124893 5.780598 4.238236 2.077108 11 C 6.296638 3.286680 5.643164 4.142634 1.342506 12 C 3.966898 2.903502 5.893535 2.414940 1.442534 13 C 3.993444 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066476 5.789315 2.437398 3.822602 15 C 3.752938 3.991085 5.463547 2.909879 5.033096 16 C 1.731084 4.206649 7.104252 2.955657 4.301385 17 C 1.711817 6.243968 9.474002 4.990186 5.952107 18 C 2.538353 6.275260 8.760100 4.096674 5.467538 19 C 8.171467 11.458181 12.306784 7.973109 9.426063 20 C 3.975386 7.547052 9.487646 4.770098 6.243076 21 C 4.688072 8.632358 10.856982 6.107425 7.267936 22 C 6.059509 9.846817 11.668572 6.984074 8.201924 23 C 6.748946 10.107637 11.255380 6.765988 8.246388 24 C 6.284003 9.205139 9.942972 5.590926 7.362033 25 C 4.971929 7.896213 8.987202 4.457692 6.311221 26 C 5.204315 2.363644 3.615496 2.349790 2.869536 27 C 6.352250 3.613392 2.343398 2.640699 3.661748 28 C 7.503182 4.066421 1.344167 4.021822 4.602773 29 C 7.741319 3.611699 2.347519 4.931171 4.929027 30 C 6.834376 2.344107 3.602805 4.781377 4.367520 31 C 5.531715 1.355701 4.055130 3.669497 3.334048 32 H 8.284676 6.170107 6.161556 4.913806 3.115323 33 H 6.208063 2.657118 5.897481 4.684042 2.125843 34 H 4.137653 4.753116 5.717187 0.972676 3.452661 35 H 2.845102 2.360037 6.090271 3.348732 4.011039 36 H 2.442264 7.133289 10.547547 6.047188 6.851714 37 H 4.410331 8.650142 11.382797 6.624741 7.513507 38 H 6.752842 10.705389 12.721160 8.010920 9.060296 39 H 7.106806 9.641929 9.785814 5.757299 7.679534 40 H 4.915321 7.282746 7.965529 3.580389 5.776156 41 H 6.501102 4.497448 2.583663 2.248762 3.931818 42 H 8.765268 4.498087 2.587781 5.970893 5.888823 43 H 7.270600 2.557632 4.499343 5.745425 5.019601 44 H 3.696730 2.323966 6.411782 3.345492 2.051406 45 H 3.625267 3.890269 6.706596 2.568938 2.057891 46 H 4.223625 4.805384 5.409389 2.567836 5.214091 47 H 3.538201 4.576879 6.401157 3.903556 5.931368 48 H 4.648479 3.724710 4.678651 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688515 0.000000 9 N 9.807987 12.012821 7.606750 0.000000 10 C 1.318946 1.355915 6.152885 10.864203 0.000000 11 C 2.201330 1.318749 5.760663 11.720435 2.083029 12 C 2.440485 3.587388 3.289178 9.909707 3.468227 13 C 3.197765 4.419905 2.953631 9.960095 4.223815 14 C 4.643358 5.818187 2.463184 10.008020 5.714942 15 C 5.690635 6.889103 3.133005 10.287449 6.726472 16 C 4.972327 6.463627 1.301575 8.865603 6.189584 17 C 6.464695 8.097729 2.300820 7.744351 7.717007 18 C 5.742063 7.617904 1.376355 6.843680 7.046243 19 C 8.883570 11.096324 6.464994 1.159436 9.994159 20 C 6.221870 8.289713 2.455755 5.377740 7.517186 21 C 7.231107 9.255779 3.729669 4.819526 8.484289 22 C 7.973817 10.081009 4.867850 3.501386 9.183016 23 C 7.832055 10.037446 5.070808 2.586411 9.013137 24 C 6.911561 9.155989 4.228662 3.501481 8.109374 25 C 6.047911 8.245645 2.849228 4.820529 7.316986 26 C 3.619720 4.165593 4.409663 11.309558 4.257389 27 C 3.999042 4.543956 5.166955 11.523263 4.468952 28 C 4.960935 4.962654 6.509668 12.847500 5.122915 29 C 5.548093 5.067738 7.178359 13.907602 5.570612 30 C 5.277857 4.721643 6.658255 13.739232 5.396389 31 C 4.364524 4.257596 5.336226 12.502408 4.760026 32 H 2.094568 2.144718 6.883995 10.893678 1.077452 33 H 3.224338 2.147066 6.088773 12.467193 3.140598 34 H 3.498954 5.419226 1.960034 8.142842 4.746549 35 H 5.062976 5.866220 3.314877 10.914292 6.005418 36 H 7.352373 8.954722 3.340584 7.705763 8.583061 37 H 7.627481 9.513474 4.076024 5.620161 8.860571 38 H 8.843769 10.900955 5.825751 3.483337 10.020827 39 H 7.088676 9.347325 4.861749 3.484026 8.221232 40 H 5.504854 7.690570 2.492040 5.631847 6.768353 41 H 3.953462 4.920320 4.918825 10.748121 4.542336 42 H 6.459392 5.753509 8.246825 14.915402 6.336263 43 H 6.033137 5.189938 7.413491 14.629179 6.054670 44 H 3.283956 3.899513 3.763509 10.633283 4.107162 45 H 2.619192 4.195461 2.695983 8.930545 3.815041 46 H 5.622618 7.075337 2.924489 9.531881 6.711385 47 H 6.651652 7.841267 3.442853 10.486653 7.717980 48 H 5.879075 6.795460 4.132709 11.228066 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560186 0.000000 15 C 5.867009 3.896915 2.550008 1.529058 0.000000 16 C 5.365615 2.892137 2.503746 1.499663 2.477768 17 C 7.053981 4.644558 4.772089 3.903874 4.682849 18 C 6.703055 4.263559 4.238167 3.656464 4.325926 19 C 10.730332 8.835648 8.880664 8.881276 9.192108 20 C 7.544536 5.242683 5.249534 4.912652 5.438127 21 C 8.531826 6.310342 6.508806 6.131024 6.724970 22 C 9.485873 7.381359 7.567693 7.321286 7.829313 23 C 9.564054 7.548440 7.584621 7.508220 7.869318 24 C 8.698137 6.686315 6.540819 6.558143 6.809193 25 C 7.652328 5.486166 5.286642 5.199986 5.508996 26 C 3.290233 2.527701 1.516850 2.516213 3.004205 27 C 4.024052 3.636014 2.525889 3.554999 3.567802 28 C 4.604448 4.771117 3.793533 4.696153 4.571911 29 C 4.615526 5.106205 4.334308 5.072642 5.081045 30 C 3.981936 4.383945 3.832051 4.406896 4.702364 31 C 3.265970 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118620 6.635641 7.563238 33 H 1.077241 2.824273 3.703228 4.709220 5.898727 34 H 4.706205 2.637010 1.919494 2.478743 3.008484 35 H 4.633972 2.753437 2.157453 1.089591 2.153817 36 H 7.918452 5.584704 5.821816 4.936869 5.688538 37 H 8.708427 6.490254 6.815671 6.306886 7.008878 38 H 10.312367 8.254290 8.534735 8.253608 8.805090 39 H 9.001273 7.130274 6.869249 7.025204 7.145056 40 H 7.109567 4.979153 4.551666 4.566330 4.737905 41 H 4.533135 3.895091 2.722534 3.780236 3.653973 42 H 5.438912 6.153210 5.413663 6.115911 6.037270 43 H 4.436852 5.042089 4.676264 5.095518 5.453605 44 H 2.638817 1.086272 2.183353 2.663771 4.134486 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184337 4.175263 2.772267 2.157932 1.088373 47 H 6.752462 4.686070 3.498470 2.163383 1.088343 48 H 5.818619 4.236242 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222901 1.367390 0.000000 19 C 7.715878 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218305 0.000000 21 C 4.714144 3.014925 2.496354 3.708396 1.398922 22 C 5.964686 4.392284 3.763892 2.446749 2.417197 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761378 2.479112 3.709048 1.398310 26 C 3.835223 6.191970 5.722551 10.257515 6.734455 27 C 4.827999 7.187674 6.529841 10.533344 7.362476 28 C 6.071488 8.466737 7.874485 11.876147 8.738684 29 C 6.522989 8.911736 8.507676 12.897961 9.517526 30 C 5.829317 8.135354 7.910533 12.681642 9.046930 31 C 4.500260 6.782285 6.560238 11.425892 7.714578 32 H 7.059792 8.502690 7.734108 10.106529 8.040410 33 H 5.473840 7.181823 7.017164 11.439863 8.010380 34 H 2.469330 4.213048 3.202396 7.087676 3.801851 35 H 2.117665 4.260011 4.326821 9.773997 5.691223 36 H 3.478344 1.076111 2.207479 6.598751 2.934346 37 H 4.825419 2.718324 2.721995 4.570515 2.155849 38 H 6.851442 5.050079 4.634566 2.667642 3.396640 39 H 6.157558 5.876121 4.619404 2.667717 3.397246 40 H 3.756444 4.032814 2.677114 4.580162 2.144446 41 H 4.847725 7.102202 6.268086 9.800298 6.919751 42 H 7.580172 9.971499 9.579677 13.920238 10.585967 43 H 6.474827 8.685089 8.601755 13.554557 9.808967 44 H 3.044472 4.662449 4.599494 9.535000 5.743880 45 H 2.632088 3.930130 3.455478 7.854077 4.314700 46 H 2.745148 4.782152 4.140262 8.473049 5.014224 47 H 2.699055 4.526426 4.395802 9.382486 5.560955 48 H 3.427902 5.713566 5.374887 10.150467 6.474967 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015414 9.053624 8.998998 7.884263 6.673733 27 C 8.706266 9.618464 9.368536 8.137983 7.045793 28 C 10.083262 10.999935 10.732038 9.483133 8.411867 29 C 10.820276 11.833689 11.693540 10.504175 9.355623 30 C 10.279724 11.387002 11.407197 10.315797 9.085082 31 C 8.923782 10.050465 10.126111 9.084368 7.825479 32 H 8.968566 9.532303 9.245851 8.346941 7.705972 33 H 8.977977 10.028275 10.214286 9.379872 8.252131 34 H 5.148602 6.027073 5.843523 4.702650 3.516921 35 H 6.802560 8.064262 8.377794 7.511427 6.139612 36 H 2.909718 4.235071 5.267344 5.289221 4.294482 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285860 9.086413 8.704380 7.417409 6.422629 42 H 11.894822 12.899568 12.733644 11.524870 10.396047 43 H 10.990766 12.148250 12.253187 11.211732 9.951183 44 H 6.708152 7.877768 8.206348 7.444992 6.197181 45 H 5.311031 6.356353 6.568022 5.796275 4.630551 46 H 6.362422 7.338233 7.212554 6.061843 4.842128 47 H 6.749078 7.894658 8.044977 7.085629 5.785029 48 H 7.780549 8.868214 8.852692 7.736773 6.467234 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390020 2.373280 2.710990 2.385988 1.380419 32 H 5.137117 5.136023 5.710455 6.256644 6.252328 33 H 3.395661 4.310102 4.740003 4.451035 3.559716 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709832 3.938308 4.876803 4.950071 4.039188 36 H 7.234960 8.256361 9.528700 9.938636 9.113828 37 H 8.326435 9.154159 10.513547 11.135984 10.473250 38 H 10.034353 10.646022 12.028409 12.830114 12.335294 39 H 8.100005 8.171448 9.468249 10.583405 10.535080 40 H 5.844700 6.096467 7.444666 8.443694 8.269356 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237494 4.263850 45 H 3.443717 4.433326 5.668798 6.124720 5.451710 46 H 3.360042 3.611570 4.716430 5.485158 5.324314 47 H 3.995880 4.610893 5.522440 5.912922 5.448102 48 H 2.664136 3.038788 3.795163 4.214833 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715411 0.000000 33 H 2.933269 4.152842 0.000000 34 H 4.416138 5.390225 5.247606 0.000000 35 H 2.804532 7.004063 4.398961 3.488094 0.000000 36 H 7.763936 9.350253 8.015624 5.249459 5.199873 37 H 9.099200 9.417962 9.050765 5.696276 6.829028 38 H 10.984198 10.354118 10.832714 7.057154 8.936677 39 H 9.376442 8.350553 9.752252 4.963200 8.037916 40 H 7.066518 7.169844 7.724153 2.689813 5.584953 41 H 3.358345 5.063925 5.009568 3.154516 4.414020 42 H 3.376745 6.939977 5.224830 6.904382 5.947383 43 H 2.129402 6.930868 3.786201 6.532395 4.530778 44 H 2.972309 5.153516 2.540638 3.533886 2.451020 45 H 4.130951 4.682949 3.704675 2.395972 3.255691 46 H 4.353309 7.438584 6.392972 2.552151 3.054042 47 H 4.500929 8.579365 6.691772 3.836273 2.508404 48 H 3.199532 7.594386 5.775809 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263301 0.000000 38 H 4.685997 2.449232 0.000000 39 H 6.304222 4.943564 4.291632 0.000000 40 H 4.769019 4.285873 4.942338 2.465913 0.000000 41 H 8.175456 8.844498 10.137666 7.346919 5.421292 42 H 10.993847 12.213979 13.900770 11.565376 9.465201 43 H 9.610821 11.099755 13.062877 11.484752 9.181695 44 H 5.522396 6.720032 8.685335 7.982360 5.776466 45 H 4.826674 5.504112 7.207094 6.317778 4.271565 46 H 5.799780 6.801720 8.358187 6.287565 3.971209 47 H 5.429616 6.936246 8.818157 7.500415 5.133868 48 H 6.718167 8.072209 9.856829 7.990593 5.625298 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246957 4.715952 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371176 6.436795 6.187903 4.651743 4.332315 47 H 4.719877 6.816332 6.074714 4.766470 4.906616 48 H 3.315585 5.103893 4.705187 4.427657 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842793997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444263168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000011 0.000020 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2224 1320. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000110 0.000005878 0.000002237 2 9 0.000003041 0.000004424 0.000002020 3 9 -0.000002755 -0.000002649 -0.000001461 4 8 -0.000001028 -0.000001436 -0.000000722 5 7 0.000004664 -0.000001225 0.000000031 6 7 0.000004849 -0.000004000 -0.000000915 7 7 0.000007592 -0.000003283 -0.000000357 8 7 -0.000001582 0.000001270 0.000000519 9 7 -0.000003653 -0.000007663 -0.000003360 10 6 0.000006433 -0.000004634 -0.000001222 11 6 0.000006668 -0.000001125 0.000000362 12 6 0.000003223 0.000000538 0.000000592 13 6 0.000000078 0.000000923 0.000000200 14 6 -0.000000984 0.000003413 0.000001133 15 6 -0.000004272 0.000003438 0.000000850 16 6 -0.000001049 0.000003365 0.000001064 17 6 0.000000012 0.000004105 0.000001528 18 6 -0.000001049 0.000001702 0.000000947 19 6 -0.000003195 -0.000006015 -0.000002691 20 6 -0.000001782 -0.000000119 -0.000000442 21 6 -0.000000742 -0.000000031 -0.000000197 22 6 -0.000001503 -0.000001844 -0.000000914 23 6 -0.000002799 -0.000004040 -0.000001865 24 6 -0.000003484 -0.000004275 -0.000002155 25 6 -0.000003146 -0.000002309 -0.000001223 26 6 0.000000043 0.000000943 0.000000248 27 6 -0.000001477 -0.000000916 -0.000000307 28 6 -0.000001643 -0.000000684 -0.000000453 29 6 -0.000000070 0.000000965 0.000000332 30 6 0.000001326 0.000002719 0.000001481 31 6 0.000001629 0.000002539 0.000001149 32 1 0.000006805 -0.000006957 -0.000001932 33 1 0.000007178 0.000000951 0.000001232 34 1 -0.000001381 -0.000001257 -0.000000605 35 1 -0.000000130 0.000004864 0.000001929 36 1 0.000000150 0.000005098 0.000001994 37 1 0.000000194 0.000001633 0.000000702 38 1 -0.000000743 -0.000001697 -0.000000774 39 1 -0.000004515 -0.000005989 -0.000002870 40 1 -0.000003561 -0.000002582 -0.000001448 41 1 -0.000002399 -0.000002393 -0.000001216 42 1 -0.000000254 0.000001002 0.000000363 43 1 0.000002452 0.000004249 0.000001915 44 1 0.000004268 0.000002426 0.000001431 45 1 0.000003280 0.000000102 0.000000399 46 1 -0.000005210 0.000001816 0.000000114 47 1 -0.000005179 0.000005186 0.000001440 48 1 -0.000004411 0.000003573 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007663 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000069 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= -3.50D-11 DEPred=-3.10D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00180 0.00234 0.00316 0.00357 0.00694 Eigenvalues --- 0.00890 0.01144 0.01374 0.01688 0.01768 Eigenvalues --- 0.01823 0.01899 0.01954 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02255 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02331 0.02559 Eigenvalues --- 0.02609 0.02671 0.03403 0.03885 0.04721 Eigenvalues --- 0.04867 0.04991 0.05418 0.05461 0.05596 Eigenvalues --- 0.05698 0.05943 0.05984 0.06576 0.06966 Eigenvalues --- 0.07589 0.08436 0.08460 0.09622 0.12787 Eigenvalues --- 0.14889 0.15585 0.15899 0.15904 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16028 Eigenvalues --- 0.16042 0.16086 0.16205 0.16524 0.17138 Eigenvalues --- 0.19204 0.19589 0.21167 0.22060 0.22250 Eigenvalues --- 0.22885 0.22962 0.23157 0.23654 0.24112 Eigenvalues --- 0.24276 0.24657 0.24976 0.25002 0.25048 Eigenvalues --- 0.25280 0.25699 0.25883 0.26562 0.26671 Eigenvalues --- 0.29567 0.30104 0.30476 0.31225 0.32561 Eigenvalues --- 0.33833 0.34750 0.34956 0.34996 0.35059 Eigenvalues --- 0.35122 0.35233 0.35486 0.35861 0.35951 Eigenvalues --- 0.35990 0.36013 0.36048 0.36076 0.36179 Eigenvalues --- 0.36423 0.36500 0.36831 0.37485 0.39022 Eigenvalues --- 0.39281 0.40619 0.41599 0.42503 0.42955 Eigenvalues --- 0.43293 0.44002 0.46138 0.46222 0.47127 Eigenvalues --- 0.47209 0.47423 0.47633 0.48004 0.48368 Eigenvalues --- 0.48853 0.49718 0.50871 0.52237 0.53061 Eigenvalues --- 0.53610 0.53847 0.54690 0.55846 0.60402 Eigenvalues --- 0.63699 0.68877 1.29403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.46620763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49325 0.50675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 0.00000 -0.00000 0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -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 0.000028 0.000004 NO Predicted change in Energy=-2.920842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103426 6.707363 2 9 0 -1.697006 11.031336 3.033311 3 9 0 2.321690 9.168302 -0.073671 4 8 0 1.177106 8.315089 4.493236 5 7 0 1.079494 11.286955 4.980480 6 7 0 2.365766 11.070356 5.323374 7 7 0 2.157522 13.025854 4.211452 8 7 0 -0.480710 7.326354 6.511797 9 7 0 3.577541 4.015302 12.028155 10 6 0 2.968074 12.140457 4.841994 11 6 0 0.976241 12.449067 4.316284 12 6 0 0.046928 10.313923 5.241098 13 6 0 0.063433 9.133613 4.239870 14 6 0 -1.258353 8.319584 4.396129 15 6 0 -1.263075 7.089964 3.487266 16 6 0 -1.428188 7.895643 5.824562 17 6 0 -2.170580 7.374883 8.072488 18 6 0 -0.877306 7.027780 7.795509 19 6 0 2.820983 4.525293 11.312739 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209770 6.269753 10.078397 22 6 0 0.686060 5.658918 10.933820 23 6 0 1.889905 5.153173 10.432329 24 6 0 2.181778 5.265524 9.070256 25 6 0 1.276003 5.876104 8.223178 26 6 0 0.193142 9.629453 2.812231 27 6 0 1.221575 9.170873 1.995448 28 6 0 1.318256 9.627102 0.694059 29 6 0 0.425109 10.532913 0.153628 30 6 0 -0.603146 11.000359 0.960306 31 6 0 -0.697123 10.542548 2.259202 32 1 0 4.028931 12.289703 4.956923 33 1 0 0.036008 12.825306 3.949062 34 1 0 0.990442 7.853042 5.328560 35 1 0 -2.085187 8.975599 4.125577 36 1 0 -2.727373 7.232348 8.982256 37 1 0 -1.128312 6.670760 10.482290 38 1 0 0.463875 5.576417 11.987643 39 1 0 3.111345 4.873615 8.683846 40 1 0 1.495444 5.957834 7.169232 41 1 0 1.937469 8.463534 2.382137 42 1 0 0.535751 10.864235 -0.867928 43 1 0 -1.327373 11.713806 0.596286 44 1 0 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6.243975 9.474003 4.990193 5.952125 18 C 2.538353 6.275261 8.760103 4.096679 5.467543 19 C 8.171468 11.458174 12.306793 7.973111 9.426047 20 C 3.975386 7.547050 9.487651 4.770102 6.243074 21 C 4.688072 8.632368 10.856996 6.107442 7.267962 22 C 6.059509 9.846823 11.668586 6.984088 8.201941 23 C 6.748947 10.107631 11.255388 6.765991 8.246376 24 C 6.284005 9.205122 9.942971 5.590915 7.361993 25 C 4.971930 7.896197 8.987198 4.457678 6.311181 26 C 5.204320 2.363644 3.615496 2.349790 2.869535 27 C 6.352252 3.613391 2.343398 2.640699 3.661748 28 C 7.503183 4.066421 1.344167 4.021821 4.602773 29 C 7.741322 3.611699 2.347519 4.931170 4.929026 30 C 6.834381 2.344107 3.602805 4.781377 4.367518 31 C 5.531722 1.355701 4.055130 3.669497 3.334045 32 H 8.284701 6.170100 6.161550 4.913805 3.115324 33 H 6.208083 2.657116 5.897491 4.684046 2.125844 34 H 4.137659 4.753115 5.717188 0.972676 3.452658 35 H 2.845103 2.360039 6.090269 3.348731 4.011039 36 H 2.442264 7.133297 10.547548 6.047196 6.851736 37 H 4.410330 8.650164 11.382818 6.624767 7.513560 38 H 6.752841 10.705401 12.721180 8.010940 9.060329 39 H 7.106808 9.641904 9.785806 5.757277 7.679470 40 H 4.915325 7.282719 7.965515 3.580355 5.776087 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888821 43 H 7.270606 2.557632 4.499343 5.745425 5.019598 44 H 3.696752 2.323966 6.411784 3.345492 2.051406 45 H 3.625293 3.890269 6.706596 2.568937 2.057891 46 H 4.223614 4.805385 5.409383 2.567834 5.214089 47 H 3.538180 4.576883 6.401153 3.903554 5.931368 48 H 4.648467 3.724713 4.678648 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851013 6.688510 0.000000 9 N 9.807970 12.012799 7.606752 0.000000 10 C 1.318946 1.355915 6.152881 10.864184 0.000000 11 C 2.201330 1.318749 5.760657 11.720414 2.083028 12 C 2.440485 3.587388 3.289171 9.909692 3.468228 13 C 3.197763 4.419905 2.953629 9.960092 4.223814 14 C 4.643357 5.818186 2.463186 10.008023 5.714941 15 C 5.690633 6.889102 3.133012 10.287463 6.726469 16 C 4.972331 6.463629 1.301575 8.865604 6.189588 17 C 6.464717 8.097749 2.300820 7.744352 7.717029 18 C 5.742072 7.617909 1.376355 6.843681 7.046252 19 C 8.883555 11.096305 6.464995 1.159436 9.994143 20 C 6.221872 8.289712 2.455755 5.377741 7.517187 21 C 7.231141 9.255809 3.729671 4.819526 8.484324 22 C 7.973842 10.081030 4.867852 3.501386 9.183042 23 C 7.832045 10.037432 5.070809 2.586411 9.013126 24 C 6.911516 9.155943 4.228662 3.501481 8.109326 25 C 6.047867 8.245602 2.849227 4.820530 7.316941 26 C 3.619715 4.165592 4.409663 11.309558 4.257385 27 C 3.999037 4.543958 5.166956 11.523268 4.468950 28 C 4.960929 4.962655 6.509669 12.847505 5.122911 29 C 5.548087 5.067736 7.178359 13.907605 5.570606 30 C 5.277850 4.721639 6.658255 13.739230 5.396382 31 C 4.364518 4.257592 5.336225 12.502405 4.760020 32 H 2.094568 2.144718 6.883992 10.893659 1.077452 33 H 3.224338 2.147066 6.088767 12.467172 3.140598 34 H 3.498950 5.419225 1.960035 8.142843 4.746546 35 H 5.062975 5.866219 3.314876 10.914292 6.005417 36 H 7.352400 8.954747 3.340584 7.705765 8.583089 37 H 7.627545 9.513535 4.076029 5.620160 8.860638 38 H 8.843813 10.900995 5.825754 3.483337 10.020875 39 H 7.088600 9.347250 4.861747 3.484027 8.221152 40 H 5.504774 7.690496 2.492037 5.631846 6.768272 41 H 3.953459 4.920324 4.918827 10.748129 4.542335 42 H 6.459386 5.753507 8.246826 14.915406 6.336256 43 H 6.033130 5.189932 7.413490 14.629175 6.054662 44 H 3.283956 3.899513 3.763501 10.633265 4.107162 45 H 2.619193 4.195461 2.695974 8.930526 3.815041 46 H 5.622614 7.075335 2.924499 9.531901 6.711381 47 H 6.651650 7.841266 3.442860 10.486669 7.717978 48 H 5.879073 6.795460 4.132716 11.228082 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053998 4.644573 4.772096 3.903873 4.682841 18 C 6.703059 4.263562 4.238171 3.656465 4.325927 19 C 10.730314 8.835634 8.880662 8.881279 9.192121 20 C 7.544533 5.242679 5.249535 4.912654 5.438133 21 C 8.531851 6.310361 6.508819 6.131027 6.724969 22 C 9.485889 7.381371 7.567703 7.321289 7.829316 23 C 9.564040 7.548429 7.584620 7.508222 7.869330 24 C 8.698095 6.686282 6.540805 6.558144 6.809213 25 C 7.652288 5.486133 5.286628 5.199986 5.509015 26 C 3.290234 2.527701 1.516850 2.516212 3.004204 27 C 4.024055 3.636015 2.525889 3.554997 3.567799 28 C 4.604451 4.771118 3.793533 4.696152 4.571908 29 C 4.615528 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118618 6.635639 7.563235 33 H 1.077241 2.824274 3.703231 4.709222 5.898730 34 H 4.706204 2.637007 1.919493 2.478743 3.008487 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918473 5.584722 5.821824 4.936868 5.688529 37 H 8.708479 6.490294 6.815696 6.306892 7.008870 38 H 10.312399 8.254312 8.534751 8.253612 8.805089 39 H 9.001207 7.130225 6.869226 7.025203 7.145082 40 H 7.109500 4.979097 4.551636 4.566329 4.737934 41 H 4.533139 3.895092 2.722534 3.780233 3.653969 42 H 5.438913 6.153210 5.413662 6.115910 6.037269 43 H 4.436849 5.042088 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184337 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722553 10.257515 6.734457 27 C 4.827998 7.187677 6.529844 10.533348 7.362479 28 C 6.071488 8.466739 7.874488 11.876153 8.738687 29 C 6.522990 8.911739 8.507679 12.897964 9.517528 30 C 5.829317 8.135358 7.910535 12.681641 9.046931 31 C 4.500261 6.782290 6.560240 11.425889 7.714578 32 H 7.059796 8.502714 7.734118 10.106513 8.040413 33 H 5.473842 7.181837 7.017166 11.439844 8.010375 34 H 2.469333 4.213055 3.202402 7.087678 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721996 4.570514 2.155850 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847724 7.102205 6.268089 9.800306 6.919756 42 H 7.580172 9.971501 9.579680 13.920241 10.585970 43 H 6.474828 8.685093 8.601757 13.554554 9.808967 44 H 3.044474 4.662462 4.599494 9.534984 5.743873 45 H 2.632092 3.930150 3.455482 7.854060 4.314696 46 H 2.745148 4.782146 4.140266 8.473067 5.014233 47 H 2.699053 4.526411 4.395800 9.382501 5.560959 48 H 3.427902 5.713559 5.374889 10.150481 6.474974 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.998999 7.884252 6.673722 27 C 8.706280 9.618476 9.368540 8.137976 7.045785 28 C 10.083276 10.999948 10.732043 9.483128 8.411861 29 C 10.820288 11.833700 11.693543 10.504168 9.355615 30 C 10.279735 11.387011 11.407196 10.315786 9.085070 31 C 8.923793 10.050473 10.126109 9.084355 7.825467 32 H 8.968606 9.532334 9.245841 8.346891 7.705926 33 H 8.977997 10.028286 10.214271 9.379833 8.252095 34 H 5.148617 6.027085 5.843525 4.702640 3.516908 35 H 6.802563 8.064264 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285875 9.086428 8.704387 7.417405 6.422624 42 H 11.894835 12.899580 12.733648 11.524864 10.396039 43 H 10.990776 12.148258 12.253185 11.211720 9.951171 44 H 6.708166 7.877774 8.206334 7.444960 6.197150 45 H 5.311052 6.356365 6.568008 5.796236 4.630510 46 H 6.362424 7.338239 7.212571 6.061869 4.842153 47 H 6.749068 7.894654 8.044989 7.085655 5.785054 48 H 7.780550 8.868218 8.852705 7.736792 6.467252 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136018 5.710448 6.256636 6.252319 33 H 3.395667 4.310111 4.740012 4.451043 3.559721 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256365 9.528703 9.938639 9.113832 37 H 8.326458 9.154181 10.513569 11.136005 10.473272 38 H 10.034370 10.646041 12.028427 12.830131 12.335309 39 H 8.099985 8.171433 9.468236 10.583390 10.535061 40 H 5.844675 6.096447 7.444648 8.443676 8.269335 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263852 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360040 3.611565 4.716425 5.485155 5.324312 47 H 3.995879 4.610891 5.522438 5.912921 5.448104 48 H 2.664136 3.038786 3.795161 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715403 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390223 5.247606 0.000000 35 H 2.804533 7.004061 4.398963 3.488094 0.000000 36 H 7.763942 9.350284 8.015641 5.249467 5.199872 37 H 9.099222 9.418034 9.050810 5.696301 6.829034 38 H 10.984213 10.354172 10.832740 7.057172 8.936680 39 H 9.376421 8.350466 9.752193 4.963179 8.037912 40 H 7.066494 7.169759 7.724094 2.689779 5.584949 41 H 3.358345 5.063922 5.009577 3.154516 4.414018 42 H 3.376745 6.939968 5.224838 6.904382 5.947382 43 H 2.129402 6.930859 3.786204 6.532395 4.530778 44 H 2.972311 5.153516 2.540638 3.533884 2.451021 45 H 4.130950 4.682949 3.704675 2.395968 3.255693 46 H 4.353309 7.438579 6.392974 2.552153 3.054041 47 H 4.500931 8.579362 6.691775 3.836274 2.508405 48 H 3.199534 7.594382 5.775813 3.651986 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175460 8.844520 10.137686 7.346907 5.421273 42 H 10.993849 12.214000 13.900787 11.565362 9.465185 43 H 9.610825 11.099776 13.062891 11.484731 9.181673 44 H 5.522411 6.720067 8.685352 7.982314 5.776416 45 H 4.826697 5.504159 7.207119 6.317721 4.271498 46 H 5.799773 6.801714 8.358188 6.287599 3.971248 47 H 5.429599 6.936224 8.818146 7.500452 5.133911 48 H 6.718158 8.072204 9.856830 7.990619 5.625325 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371169 6.436792 6.187902 4.651743 4.332315 47 H 4.719873 6.816331 6.074716 4.766471 4.906617 48 H 3.315583 5.103892 4.705188 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841669170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443138361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000011 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2191. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000140 0.000005891 0.000002320 2 9 0.000002964 0.000004410 0.000002069 3 9 -0.000002908 -0.000002569 -0.000001329 4 8 -0.000001119 -0.000001410 -0.000000680 5 7 0.000004885 -0.000001286 0.000000021 6 7 0.000004790 -0.000003852 -0.000000930 7 7 0.000007621 -0.000003185 -0.000000380 8 7 -0.000001517 0.000001343 0.000000302 9 7 -0.000003708 -0.000007616 -0.000003416 10 6 0.000006436 -0.000004906 -0.000001168 11 6 0.000006614 -0.000000981 0.000000383 12 6 0.000003213 0.000000581 0.000000604 13 6 0.000000256 0.000000836 0.000000364 14 6 -0.000001177 0.000003254 0.000001153 15 6 -0.000004193 0.000003457 0.000000863 16 6 -0.000000907 0.000003277 0.000001196 17 6 -0.000000232 0.000004197 0.000001620 18 6 -0.000001155 0.000001806 0.000000587 19 6 -0.000003206 -0.000006055 -0.000002680 20 6 -0.000001636 -0.000000210 -0.000000285 21 6 -0.000000837 0.000000018 -0.000000061 22 6 -0.000001394 -0.000001853 -0.000000888 23 6 -0.000002759 -0.000004025 -0.000001929 24 6 -0.000003535 -0.000004306 -0.000002124 25 6 -0.000002963 -0.000002420 -0.000001267 26 6 0.000000149 0.000000838 0.000000354 27 6 -0.000001346 -0.000000929 -0.000000528 28 6 -0.000001452 -0.000000827 -0.000000503 29 6 -0.000000103 0.000000974 0.000000368 30 6 0.000001370 0.000002779 0.000001220 31 6 0.000001461 0.000002660 0.000001235 32 1 0.000006806 -0.000006931 -0.000001927 33 1 0.000007091 0.000000897 0.000001168 34 1 -0.000001375 -0.000001214 -0.000000641 35 1 -0.000000137 0.000004906 0.000001902 36 1 0.000000162 0.000005066 0.000001999 37 1 0.000000207 0.000001695 0.000000685 38 1 -0.000000748 -0.000001673 -0.000000745 39 1 -0.000004556 -0.000006003 -0.000002867 40 1 -0.000003619 -0.000002591 -0.000001426 41 1 -0.000002410 -0.000002378 -0.000001210 42 1 -0.000000259 0.000001004 0.000000369 43 1 0.000002448 0.000004238 0.000001936 44 1 0.000004243 0.000002409 0.000001432 45 1 0.000003249 0.000000092 0.000000400 46 1 -0.000005254 0.000001816 0.000000102 47 1 -0.000005184 0.000005196 0.000001435 48 1 -0.000004415 0.000003583 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007621 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000010 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= 2.27D-12 DEPred=-2.92D-11 R=-7.78D-02 Trust test=-7.78D-02 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00216 0.00231 0.00284 0.00358 0.00700 Eigenvalues --- 0.00893 0.01143 0.01370 0.01689 0.01765 Eigenvalues --- 0.01819 0.01893 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02304 0.02314 0.02318 0.02332 0.02552 Eigenvalues --- 0.02606 0.02667 0.03402 0.03885 0.04722 Eigenvalues --- 0.04860 0.04986 0.05442 0.05465 0.05597 Eigenvalues --- 0.05698 0.05949 0.05987 0.06561 0.06950 Eigenvalues --- 0.07578 0.08430 0.08479 0.09623 0.12784 Eigenvalues --- 0.14870 0.15591 0.15900 0.15905 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16028 Eigenvalues --- 0.16039 0.16083 0.16203 0.16521 0.17152 Eigenvalues --- 0.19213 0.19595 0.21210 0.22059 0.22267 Eigenvalues --- 0.22913 0.22966 0.23128 0.23653 0.24117 Eigenvalues --- 0.24267 0.24683 0.24976 0.25002 0.25050 Eigenvalues --- 0.25280 0.25719 0.25881 0.26567 0.26699 Eigenvalues --- 0.29530 0.30101 0.30481 0.31217 0.32533 Eigenvalues --- 0.33806 0.34748 0.34952 0.34992 0.35061 Eigenvalues --- 0.35110 0.35265 0.35500 0.35859 0.35951 Eigenvalues --- 0.35989 0.36015 0.36047 0.36073 0.36177 Eigenvalues --- 0.36427 0.36500 0.36819 0.37554 0.38957 Eigenvalues --- 0.39299 0.40588 0.41558 0.42536 0.42955 Eigenvalues --- 0.43327 0.44006 0.46133 0.46215 0.47101 Eigenvalues --- 0.47196 0.47395 0.47635 0.48017 0.48367 Eigenvalues --- 0.48845 0.49707 0.50854 0.52158 0.53057 Eigenvalues --- 0.53589 0.53828 0.54689 0.55840 0.60406 Eigenvalues --- 0.63778 0.68835 1.29414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.91512903D-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= 2.16019042D-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 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.046787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103432 6.707364 2 9 0 -1.697008 11.031332 3.033308 3 9 0 2.321695 9.168305 -0.073668 4 8 0 1.177107 8.315092 4.493238 5 7 0 1.079489 11.286958 4.980481 6 7 0 2.365761 11.070362 5.323379 7 7 0 2.157515 13.025859 4.211454 8 7 0 -0.480710 7.326352 6.511796 9 7 0 3.577538 4.015292 12.028151 10 6 0 2.968067 12.140464 4.841999 11 6 0 0.976235 12.449069 4.316284 12 6 0 0.046925 10.313924 5.241098 13 6 0 0.063433 9.133614 4.239871 14 6 0 -1.258351 8.319582 4.396129 15 6 0 -1.263070 7.089962 3.487266 16 6 0 -1.428187 7.895643 5.824561 17 6 0 -2.170577 7.374889 8.072489 18 6 0 -0.877304 7.027781 7.795509 19 6 0 2.820981 4.525286 11.312736 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209761 6.269767 10.078399 22 6 0 0.686068 5.658930 10.933821 23 6 0 1.889904 5.153168 10.432327 24 6 0 2.181770 5.265505 9.070251 25 6 0 1.275996 5.876088 8.223174 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221578 9.170875 1.995450 28 6 0 1.318260 9.627104 0.694061 29 6 0 0.425111 10.532913 0.153628 30 6 0 -0.603146 11.000357 0.960304 31 6 0 -0.697123 10.542546 2.259201 32 1 0 4.028924 12.289713 4.956930 33 1 0 0.036002 12.825305 3.949059 34 1 0 0.990443 7.853044 5.328562 35 1 0 -2.085187 8.975595 4.125574 36 1 0 -2.727369 7.232356 8.982259 37 1 0 -1.128296 6.670788 10.482295 38 1 0 0.463889 5.576440 11.987646 39 1 0 3.111330 4.873583 8.683838 40 1 0 1.495430 5.957807 7.169225 41 1 0 1.937473 8.463538 2.382140 42 1 0 0.535754 10.864234 -0.867928 43 1 0 -1.327373 11.713802 0.596284 44 1 0 -0.907541 10.831621 5.209928 45 1 0 0.199399 9.921306 6.243553 46 1 0 -0.412926 6.452163 3.721837 47 1 0 -2.178823 6.518868 3.627762 48 1 0 -1.198169 7.387796 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850252 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215435 4.784839 0.000000 5 N 5.382811 3.400848 5.619269 3.013124 0.000000 6 N 6.202788 4.663908 5.722576 3.113446 1.348698 7 N 7.487687 4.497057 5.768011 4.819951 2.185708 8 N 2.551088 5.225528 7.390169 2.792944 4.523886 9 N 9.328285 12.567930 13.213051 9.001403 10.430102 10 C 7.364979 5.124887 5.780597 4.238236 2.077108 11 C 6.296652 3.286676 5.643168 4.142635 1.342506 12 C 3.966912 2.903501 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752929 3.991088 5.463543 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955658 4.301387 17 C 1.711817 6.243972 9.474003 4.990191 5.952119 18 C 2.538353 6.275261 8.760102 4.096678 5.467542 19 C 8.171468 11.458176 12.306791 7.973111 9.426052 20 C 3.975386 7.547051 9.487650 4.770101 6.243075 21 C 4.688072 8.632364 10.856991 6.107436 7.267952 22 C 6.059509 9.846820 11.668582 6.984084 8.201935 23 C 6.748947 10.107633 11.255386 6.765990 8.246380 24 C 6.284004 9.205128 9.942972 5.590919 7.362007 25 C 4.971930 7.896202 8.987200 4.457684 6.311195 26 C 5.204318 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021821 4.602774 29 C 7.741321 3.611699 2.347519 4.931170 4.929027 30 C 6.834379 2.344107 3.602805 4.781377 4.367519 31 C 5.531720 1.355701 4.055130 3.669497 3.334046 32 H 8.284693 6.170101 6.161553 4.913805 3.115324 33 H 6.208076 2.657116 5.897489 4.684045 2.125844 34 H 4.137658 4.753115 5.717187 0.972676 3.452659 35 H 2.845103 2.360039 6.090269 3.348731 4.011039 36 H 2.442264 7.133294 10.547547 6.047194 6.851729 37 H 4.410330 8.650155 11.382811 6.624758 7.513541 38 H 6.752841 10.705396 12.721173 8.010933 9.060317 39 H 7.106807 9.641913 9.785810 5.757285 7.679492 40 H 4.915324 7.282729 7.965521 3.580368 5.776111 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888822 43 H 7.270604 2.557632 4.499343 5.745425 5.019598 44 H 3.696745 2.323966 6.411784 3.345492 2.051406 45 H 3.625286 3.890269 6.706596 2.568937 2.057891 46 H 4.223618 4.805386 5.409384 2.567834 5.214089 47 H 3.538187 4.576883 6.401154 3.903554 5.931368 48 H 4.648470 3.724713 4.678648 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688511 0.000000 9 N 9.807976 12.012807 7.606751 0.000000 10 C 1.318946 1.355915 6.152882 10.864191 0.000000 11 C 2.201330 1.318749 5.760659 11.720421 2.083028 12 C 2.440485 3.587388 3.289173 9.909696 3.468228 13 C 3.197764 4.419905 2.953630 9.960093 4.223814 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133009 10.287458 6.726470 16 C 4.972330 6.463628 1.301575 8.865604 6.189587 17 C 6.464711 8.097742 2.300820 7.744351 7.717022 18 C 5.742069 7.617908 1.376355 6.843681 7.046249 19 C 8.883561 11.096312 6.464995 1.159436 9.994149 20 C 6.221871 8.289713 2.455755 5.377741 7.517187 21 C 7.231130 9.255799 3.729670 4.819526 8.484312 22 C 7.973834 10.081022 4.867851 3.501386 9.183033 23 C 7.832048 10.037437 5.070809 2.586411 9.013130 24 C 6.911532 9.155960 4.228662 3.501481 8.109343 25 C 6.047883 8.245617 2.849227 4.820530 7.316957 26 C 3.619716 4.165592 4.409663 11.309558 4.257386 27 C 3.999039 4.543958 5.166956 11.523267 4.468951 28 C 4.960932 4.962655 6.509669 12.847504 5.122913 29 C 5.548090 5.067737 7.178359 13.907605 5.570608 30 C 5.277852 4.721640 6.658255 13.739231 5.396384 31 C 4.364520 4.257593 5.336225 12.502406 4.760022 32 H 2.094568 2.144718 6.883993 10.893666 1.077452 33 H 3.224338 2.147066 6.088769 12.467179 3.140598 34 H 3.498952 5.419225 1.960035 8.142843 4.746548 35 H 5.062975 5.866219 3.314876 10.914292 6.005417 36 H 7.352391 8.954739 3.340584 7.705765 8.583080 37 H 7.627523 9.513513 4.076027 5.620161 8.860615 38 H 8.843798 10.900981 5.825753 3.483337 10.020858 39 H 7.088627 9.347277 4.861747 3.484027 8.221180 40 H 5.504802 7.690522 2.492039 5.631846 6.768301 41 H 3.953461 4.920323 4.918826 10.748127 4.542336 42 H 6.459388 5.753508 8.246826 14.915405 6.336259 43 H 6.033132 5.189933 7.413491 14.629177 6.054663 44 H 3.283956 3.899513 3.763503 10.633270 4.107162 45 H 2.619193 4.195461 2.695977 8.930532 3.815041 46 H 5.622615 7.075335 2.924495 9.531894 6.711382 47 H 6.651651 7.841266 3.442857 10.486664 7.717979 48 H 5.879073 6.795460 4.132714 11.228077 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053992 4.644568 4.772094 3.903874 4.682843 18 C 6.703058 4.263561 4.238170 3.656465 4.325927 19 C 10.730320 8.835638 8.880663 8.881278 9.192117 20 C 7.544534 5.242680 5.249535 4.912653 5.438131 21 C 8.531842 6.310354 6.508814 6.131026 6.724969 22 C 9.485883 7.381366 7.567699 7.321288 7.829315 23 C 9.564045 7.548432 7.584620 7.508221 7.869326 24 C 8.698110 6.686293 6.540810 6.558144 6.809206 25 C 7.652302 5.486144 5.286633 5.199986 5.509008 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024055 3.636015 2.525889 3.554998 3.567800 28 C 4.604451 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709221 5.898729 34 H 4.706204 2.637007 1.919494 2.478743 3.008486 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918466 5.584716 5.821821 4.936868 5.688532 37 H 8.708460 6.490280 6.815687 6.306890 7.008873 38 H 10.312387 8.254304 8.534745 8.253611 8.805089 39 H 9.001230 7.130242 6.869234 7.025203 7.145073 40 H 7.109524 4.979116 4.551646 4.566329 4.737924 41 H 4.533139 3.895092 2.722534 3.780233 3.653969 42 H 5.438913 6.153210 5.413662 6.115910 6.037269 43 H 4.436849 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663771 4.134486 45 H 3.272220 1.087342 2.157241 2.846670 4.213365 46 H 6.184336 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753468 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827998 7.187676 6.529843 10.533348 7.362478 28 C 6.071488 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911738 8.507678 12.897963 9.517528 30 C 5.829317 8.135357 7.910534 12.681641 9.046930 31 C 4.500260 6.782288 6.560240 11.425890 7.714578 32 H 7.059795 8.502706 7.734115 10.106519 8.040413 33 H 5.473841 7.181832 7.017165 11.439850 8.010376 34 H 2.469332 4.213053 3.202400 7.087678 3.801854 35 H 2.117664 4.260011 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268088 9.800304 6.919755 42 H 7.580172 9.971500 9.579679 13.920241 10.585969 43 H 6.474828 8.685091 8.601756 13.554555 9.808966 44 H 3.044473 4.662457 4.599494 9.534988 5.743875 45 H 2.632091 3.930144 3.455481 7.854065 4.314697 46 H 2.745148 4.782148 4.140265 8.473061 5.014230 47 H 2.699054 4.526416 4.395800 9.382496 5.560958 48 H 3.427902 5.713561 5.374888 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053631 8.998999 7.884256 6.673726 27 C 8.706275 9.618472 9.368539 8.137979 7.045788 28 C 10.083271 10.999944 10.732041 9.483131 8.411864 29 C 10.820284 11.833696 11.693542 10.504171 9.355618 30 C 10.279731 11.387008 11.407196 10.315790 9.085075 31 C 8.923789 10.050470 10.126109 9.084360 7.825471 32 H 8.968592 9.532324 9.245846 8.346909 7.705943 33 H 8.977989 10.028281 10.214275 9.379847 8.252107 34 H 5.148612 6.027081 5.843525 4.702644 3.516913 35 H 6.802562 8.064263 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704385 7.417407 6.422626 42 H 11.894830 12.899576 12.733647 11.524866 10.396042 43 H 10.990772 12.148255 12.253185 11.211724 9.951176 44 H 6.708160 7.877770 8.206337 7.444970 6.197160 45 H 5.311044 6.356360 6.568011 5.796249 4.630524 46 H 6.362423 7.338237 7.212565 6.061860 4.842144 47 H 6.749072 7.894656 8.044985 7.085646 5.785045 48 H 7.780550 8.868217 8.852700 7.736786 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137113 5.136020 5.710451 6.256638 6.252322 33 H 3.395665 4.310109 4.740010 4.451041 3.559719 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234964 8.256364 9.528702 9.938638 9.113831 37 H 8.326450 9.154173 10.513561 11.135998 10.473264 38 H 10.034364 10.646035 12.028421 12.830125 12.335303 39 H 8.099992 8.171439 9.468242 10.583396 10.535068 40 H 5.844684 6.096455 7.444655 8.443683 8.269343 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263852 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360041 3.611567 4.716427 5.485156 5.324313 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038786 3.795161 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715405 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390224 5.247606 0.000000 35 H 2.804533 7.004062 4.398962 3.488094 0.000000 36 H 7.763940 9.350274 8.015635 5.249465 5.199872 37 H 9.099214 9.418010 9.050793 5.696293 6.829032 38 H 10.984207 10.354153 10.832730 7.057166 8.936678 39 H 9.376428 8.350497 9.752213 4.963187 8.037914 40 H 7.066503 7.169790 7.724115 2.689791 5.584951 41 H 3.358345 5.063924 5.009575 3.154516 4.414018 42 H 3.376745 6.939971 5.224836 6.904382 5.947382 43 H 2.129402 6.930861 3.786203 6.532395 4.530778 44 H 2.972310 5.153516 2.540638 3.533884 2.451021 45 H 4.130950 4.682949 3.704675 2.395969 3.255693 46 H 4.353309 7.438581 6.392974 2.552152 3.054041 47 H 4.500931 8.579363 6.691774 3.836273 2.508405 48 H 3.199534 7.594383 5.775812 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844513 10.137679 7.346912 5.421280 42 H 10.993848 12.213993 13.900781 11.565367 9.465191 43 H 9.610824 11.099768 13.062886 11.484739 9.181681 44 H 5.522406 6.720053 8.685345 7.982329 5.776433 45 H 4.826690 5.504142 7.207109 6.317740 4.271521 46 H 5.799775 6.801716 8.358188 6.287587 3.971234 47 H 5.429604 6.936231 8.818149 7.500439 5.133896 48 H 6.718161 8.072206 9.856830 7.990610 5.625316 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371171 6.436793 6.187903 4.651743 4.332315 47 H 4.719873 6.816331 6.074716 4.766471 4.906617 48 H 3.315582 5.103892 4.705188 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842030121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443499306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 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 0.000000103 0.000005897 0.000002308 2 9 0.000002987 0.000004401 0.000002056 3 9 -0.000002873 -0.000002589 -0.000001358 4 8 -0.000001098 -0.000001403 -0.000000687 5 7 0.000004860 -0.000001295 0.000000045 6 7 0.000004767 -0.000003859 -0.000000965 7 7 0.000007649 -0.000003211 -0.000000376 8 7 -0.000001492 0.000001314 0.000000396 9 7 -0.000003711 -0.000007608 -0.000003418 10 6 0.000006440 -0.000004841 -0.000001175 11 6 0.000006643 -0.000001007 0.000000400 12 6 0.000003254 0.000000588 0.000000604 13 6 0.000000224 0.000000803 0.000000319 14 6 -0.000001159 0.000003291 0.000001129 15 6 -0.000004209 0.000003467 0.000000866 16 6 -0.000000942 0.000003297 0.000001162 17 6 -0.000000181 0.000004173 0.000001598 18 6 -0.000001088 0.000001779 0.000000641 19 6 -0.000003139 -0.000006098 -0.000002621 20 6 -0.000001678 -0.000000193 -0.000000299 21 6 -0.000000846 0.000000024 -0.000000153 22 6 -0.000001488 -0.000001845 -0.000000862 23 6 -0.000002758 -0.000004030 -0.000001929 24 6 -0.000003481 -0.000004287 -0.000002180 25 6 -0.000003057 -0.000002356 -0.000001271 26 6 0.000000118 0.000000868 0.000000332 27 6 -0.000001377 -0.000000928 -0.000000483 28 6 -0.000001470 -0.000000814 -0.000000491 29 6 -0.000000127 0.000000990 0.000000373 30 6 0.000001354 0.000002770 0.000001285 31 6 0.000001488 0.000002650 0.000001198 32 1 0.000006804 -0.000006939 -0.000001931 33 1 0.000007083 0.000000913 0.000001176 34 1 -0.000001377 -0.000001229 -0.000000622 35 1 -0.000000134 0.000004898 0.000001904 36 1 0.000000156 0.000005070 0.000001992 37 1 0.000000212 0.000001655 0.000000685 38 1 -0.000000750 -0.000001700 -0.000000733 39 1 -0.000004526 -0.000005991 -0.000002860 40 1 -0.000003597 -0.000002576 -0.000001422 41 1 -0.000002406 -0.000002387 -0.000001211 42 1 -0.000000255 0.000001005 0.000000359 43 1 0.000002461 0.000004235 0.000001935 44 1 0.000004216 0.000002423 0.000001434 45 1 0.000003247 0.000000089 0.000000410 46 1 -0.000005239 0.000001808 0.000000106 47 1 -0.000005189 0.000005192 0.000001437 48 1 -0.000004416 0.000003585 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007649 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000033 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= 4.09D-12 DEPred=-1.05D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00182 0.00236 0.00317 0.00364 0.00699 Eigenvalues --- 0.00895 0.01145 0.01373 0.01687 0.01766 Eigenvalues --- 0.01815 0.01892 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02304 0.02314 0.02318 0.02331 0.02557 Eigenvalues --- 0.02610 0.02668 0.03403 0.03891 0.04723 Eigenvalues --- 0.04871 0.04983 0.05452 0.05463 0.05599 Eigenvalues --- 0.05698 0.05954 0.05984 0.06577 0.06949 Eigenvalues --- 0.07585 0.08429 0.08486 0.09625 0.12781 Eigenvalues --- 0.14882 0.15588 0.15899 0.15906 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16085 0.16200 0.16528 0.17149 Eigenvalues --- 0.19212 0.19589 0.21194 0.22058 0.22243 Eigenvalues --- 0.22889 0.22956 0.23139 0.23654 0.24111 Eigenvalues --- 0.24268 0.24652 0.24971 0.25000 0.25045 Eigenvalues --- 0.25273 0.25712 0.25882 0.26559 0.26776 Eigenvalues --- 0.29547 0.30102 0.30475 0.31206 0.32563 Eigenvalues --- 0.33803 0.34750 0.34948 0.34994 0.35062 Eigenvalues --- 0.35094 0.35241 0.35486 0.35860 0.35951 Eigenvalues --- 0.35989 0.36014 0.36047 0.36074 0.36182 Eigenvalues --- 0.36429 0.36501 0.36800 0.37504 0.38992 Eigenvalues --- 0.39291 0.40616 0.41565 0.42524 0.42952 Eigenvalues --- 0.43300 0.44001 0.46133 0.46214 0.47149 Eigenvalues --- 0.47187 0.47394 0.47630 0.47999 0.48363 Eigenvalues --- 0.48849 0.49748 0.50898 0.52192 0.53060 Eigenvalues --- 0.53627 0.53817 0.54683 0.55842 0.60408 Eigenvalues --- 0.63737 0.68881 1.29415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.85366927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82367638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 -0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24524 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84946 D7 -2.93282 0.00000 0.00000 -0.00001 -0.00001 -2.93284 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34610 D15 2.79844 0.00000 0.00000 0.00002 0.00002 2.79846 D16 0.75155 0.00000 0.00000 0.00002 0.00002 0.75157 D17 1.70920 0.00000 0.00000 0.00001 0.00001 1.70921 D18 -0.42943 0.00000 0.00000 0.00001 0.00001 -0.42941 D19 -2.47632 -0.00000 0.00000 0.00001 0.00001 -2.47631 D20 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 0.00000 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.755470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103398 6.707354 2 9 0 -1.696995 11.031350 3.033326 3 9 0 2.321669 9.168294 -0.073684 4 8 0 1.177102 8.315073 4.493226 5 7 0 1.079513 11.286943 4.980475 6 7 0 2.365789 11.070331 5.323344 7 7 0 2.157540 13.025843 4.211447 8 7 0 -0.480710 7.326361 6.511800 9 7 0 3.577547 4.015339 12.028174 10 6 0 2.968096 12.140433 4.841964 11 6 0 0.976256 12.449063 4.316294 12 6 0 0.046945 10.313915 5.241101 13 6 0 0.063435 9.133608 4.239869 14 6 0 -1.258356 8.319589 4.396131 15 6 0 -1.263093 7.089973 3.487262 16 6 0 -1.428190 7.895643 5.824562 17 6 0 -2.170592 7.374855 8.072478 18 6 0 -0.877311 7.027772 7.795508 19 6 0 2.820987 4.525322 11.312755 20 6 0 0.069019 6.385151 8.712404 21 6 0 -0.209797 6.269712 10.078391 22 6 0 0.686035 5.658886 10.933818 23 6 0 1.889907 5.153191 10.432341 24 6 0 2.181804 5.265583 9.070276 25 6 0 1.276026 5.876154 8.223193 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221566 9.170867 1.995441 28 6 0 1.318244 9.627100 0.694053 29 6 0 0.425102 10.532920 0.153630 30 6 0 -0.603145 11.000372 0.960315 31 6 0 -0.697119 10.542557 2.259211 32 1 0 4.028957 12.289671 4.956875 33 1 0 0.036019 12.825314 3.949093 34 1 0 0.990442 7.853032 5.328554 35 1 0 -2.085187 8.975611 4.125585 36 1 0 -2.727390 7.232308 8.982242 37 1 0 -1.128360 6.670678 10.482275 38 1 0 0.463831 5.576353 11.987634 39 1 0 3.111391 4.873713 8.683875 40 1 0 1.495486 5.957914 7.169254 41 1 0 1.937455 8.463520 2.382123 42 1 0 0.535741 10.864245 -0.867925 43 1 0 -1.327368 11.713827 0.596302 44 1 0 -0.907517 10.831619 5.209941 45 1 0 0.199426 9.921294 6.243553 46 1 0 -0.412952 6.452166 3.721823 47 1 0 -2.178849 6.518886 3.627763 48 1 0 -1.198198 7.387813 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850268 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382848 3.400840 5.619266 3.013129 0.000000 6 N 6.202831 4.663895 5.722552 3.113442 1.348698 7 N 7.487724 4.497045 5.768013 4.819960 2.185708 8 N 2.551088 5.225521 7.390172 2.792944 4.523877 9 N 9.328286 12.567915 13.213067 9.001406 10.430075 10 C 7.365021 5.124872 5.780578 4.238238 2.077108 11 C 6.296685 3.286669 5.643181 4.142646 1.342506 12 C 3.966947 2.903499 5.893535 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752908 3.991087 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243981 9.474006 4.990202 5.952151 18 C 2.538354 6.275260 8.760108 4.096685 5.467551 19 C 8.171469 11.458163 12.306806 7.973114 9.426029 20 C 3.975386 7.547046 9.487658 4.770106 6.243073 21 C 4.688070 8.632374 10.857012 6.107459 7.267989 22 C 6.059508 9.846825 11.668604 6.984103 8.201959 23 C 6.748948 10.107622 11.255399 6.765994 8.246362 24 C 6.284007 9.205102 9.942973 5.590904 7.361949 25 C 4.971932 7.896178 8.987198 4.457665 6.311140 26 C 5.204328 2.363643 3.615496 2.349790 2.869532 27 C 6.352255 3.613391 2.343398 2.640698 3.661746 28 C 7.503185 4.066421 1.344167 4.021821 4.602769 29 C 7.741325 3.611699 2.347519 4.931170 4.929020 30 C 6.834387 2.344107 3.602805 4.781377 4.367510 31 C 5.531731 1.355701 4.055130 3.669497 3.334038 32 H 8.284737 6.170084 6.161521 4.913804 3.115324 33 H 6.208103 2.657118 5.897519 4.684060 2.125844 34 H 4.137668 4.753113 5.717189 0.972676 3.452657 35 H 2.845102 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133305 10.547551 6.047206 6.851767 37 H 4.410328 8.650182 11.382841 6.624795 7.513615 38 H 6.752839 10.705410 12.721203 8.010962 9.060363 39 H 7.106810 9.641875 9.785801 5.757254 7.679402 40 H 4.915329 7.282690 7.965504 3.580321 5.776014 41 H 6.501106 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970892 5.888815 43 H 7.270613 2.557633 4.499343 5.745425 5.019589 44 H 3.696779 2.323967 6.411785 3.345492 2.051405 45 H 3.625330 3.890269 6.706594 2.568937 2.057892 46 H 4.223599 4.805384 5.409379 2.567832 5.214089 47 H 3.538152 4.576884 6.401151 3.903553 5.931368 48 H 4.648450 3.724712 4.678647 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688504 0.000000 9 N 9.807958 12.012778 7.606754 0.000000 10 C 1.318946 1.355915 6.152878 10.864171 0.000000 11 C 2.201330 1.318749 5.760649 11.720389 2.083028 12 C 2.440485 3.587388 3.289161 9.909671 3.468228 13 C 3.197757 4.419907 2.953626 9.960089 4.223810 14 C 4.643354 5.818185 2.463187 10.008028 5.714938 15 C 5.690627 6.889102 3.133023 10.287485 6.726465 16 C 4.972338 6.463634 1.301575 8.865606 6.189594 17 C 6.464754 8.097775 2.300819 7.744352 7.717064 18 C 5.742089 7.617918 1.376355 6.843682 7.046267 19 C 8.883546 11.096288 6.464997 1.159436 9.994133 20 C 6.221881 8.289712 2.455756 5.377742 7.517196 21 C 7.231186 9.255842 3.729674 4.819526 8.484370 22 C 7.973878 10.081054 4.867854 3.501387 9.183078 23 C 7.832040 10.037420 5.070811 2.586412 9.013121 24 C 6.911473 9.155897 4.228662 3.501482 8.109281 25 C 6.047826 8.245559 2.849226 4.820530 7.316899 26 C 3.619699 4.165590 4.409661 11.309557 4.257373 27 C 3.999019 4.543960 5.166957 11.523274 4.468936 28 C 4.960907 4.962654 6.509671 12.847514 5.122892 29 C 5.548064 5.067730 7.178359 13.907609 5.570583 30 C 5.277830 4.721628 6.658253 13.739228 5.396360 31 C 4.364501 4.257584 5.336222 12.502400 4.760003 32 H 2.094568 2.144718 6.883991 10.893650 1.077452 33 H 3.224338 2.147066 6.088757 12.467142 3.140598 34 H 3.498946 5.419227 1.960036 8.142845 4.746546 35 H 5.062970 5.866216 3.314875 10.914292 6.005412 36 H 7.352444 8.954780 3.340584 7.705766 8.583132 37 H 7.627621 9.513598 4.076033 5.620160 8.860716 38 H 8.843868 10.901039 5.825757 3.483337 10.020933 39 H 7.088523 9.347174 4.861746 3.484028 8.221072 40 H 5.504691 7.690420 2.492035 5.631846 6.768191 41 H 3.953443 4.920331 4.918829 10.748140 4.542327 42 H 6.459362 5.753500 8.246826 14.915411 6.336233 43 H 6.033110 5.189917 7.413488 14.629170 6.054639 44 H 3.283958 3.899511 3.763487 10.633239 4.107162 45 H 2.619199 4.195461 2.695963 8.930501 3.815045 46 H 5.622609 7.075337 2.924514 9.531930 6.711378 47 H 6.651646 7.841266 3.442872 10.486695 7.717974 48 H 5.879063 6.795459 4.132726 11.228106 6.760460 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867012 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054017 4.644593 4.772104 3.903873 4.682832 18 C 6.703062 4.263565 4.238174 3.656467 4.325930 19 C 10.730292 8.835616 8.880659 8.881283 9.192142 20 C 7.544528 5.242673 5.249535 4.912656 5.438143 21 C 8.531873 6.310378 6.508831 6.131031 6.724971 22 C 9.485902 7.381379 7.567712 7.321294 7.829323 23 C 9.564022 7.548414 7.584617 7.508226 7.869348 24 C 8.698050 6.686244 6.540790 6.558146 6.809240 25 C 7.652246 5.486096 5.286611 5.199988 5.509040 26 C 3.290241 2.527700 1.516850 2.516212 3.004203 27 C 4.024066 3.636014 2.525889 3.554996 3.567798 28 C 4.604461 4.771117 3.793533 4.696151 4.571907 29 C 4.615533 5.106204 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118613 6.635636 7.563228 33 H 1.077240 2.824275 3.703241 4.709226 5.898739 34 H 4.706206 2.637002 1.919493 2.478746 3.008493 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918498 5.584745 5.821834 4.936867 5.688517 37 H 8.708529 6.490334 6.815720 6.306898 7.008863 38 H 10.312429 8.254332 8.534767 8.253617 8.805091 39 H 9.001138 7.130169 6.869201 7.025204 7.145117 40 H 7.109430 4.979035 4.551604 4.566329 4.737971 41 H 4.533153 3.895092 2.722534 3.780232 3.653967 42 H 5.438918 6.153209 5.413662 6.115909 6.037267 43 H 4.436846 5.042087 4.676264 5.095519 5.453605 44 H 2.638813 1.086271 2.183353 2.663770 4.134486 45 H 3.272218 1.087342 2.157242 2.846674 4.213369 46 H 6.184341 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257515 6.734459 27 C 4.827999 7.187682 6.529848 10.533355 7.362484 28 C 6.071488 8.466743 7.874492 11.876161 8.738692 29 C 6.522990 8.911743 8.507681 12.897968 9.517531 30 C 5.829318 8.135363 7.910536 12.681639 9.046931 31 C 4.500261 6.782296 6.560242 11.425885 7.714577 32 H 7.059803 8.502753 7.734138 10.106508 8.040427 33 H 5.473843 7.181848 7.017163 11.439818 8.010364 34 H 2.469336 4.213064 3.202408 7.087680 3.801859 35 H 2.117664 4.260009 4.326821 9.773998 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851446 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800317 6.919763 42 H 7.580172 9.971504 9.579682 13.920246 10.585973 43 H 6.474828 8.685097 8.601757 13.554549 9.808965 44 H 3.044473 4.662477 4.599491 9.534960 5.743862 45 H 2.632100 3.930178 3.455488 7.854037 4.314689 46 H 2.745150 4.782139 4.140273 8.473095 5.014249 47 H 2.699051 4.526394 4.395801 9.382524 5.560969 48 H 3.427901 5.713551 5.374892 10.150504 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015440 9.053646 8.998999 7.884241 6.673710 27 C 8.706295 9.618491 9.368547 8.137972 7.045779 28 C 10.083290 10.999963 10.732050 9.483125 8.411857 29 C 10.820301 11.833712 11.693546 10.504162 9.355608 30 C 10.279745 11.387019 11.407195 10.315775 9.085059 31 C 8.923803 10.050480 10.126105 9.084341 7.825453 32 H 8.968660 9.532380 9.245842 8.346847 7.705885 33 H 8.978008 10.028289 10.214248 9.379789 8.252053 34 H 5.148633 6.027099 5.843527 4.702629 3.516894 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909709 4.235065 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285892 9.086446 8.704397 7.417404 6.422620 42 H 11.894847 12.899592 12.733652 11.524859 10.396034 43 H 10.990785 12.148264 12.253181 11.211706 9.951159 44 H 6.708174 7.877774 8.206313 7.444920 6.197111 45 H 5.311072 6.356373 6.567988 5.796190 4.630464 46 H 6.362430 7.338252 7.212596 6.061905 4.842187 47 H 6.749063 7.894656 8.045009 7.085690 5.785089 48 H 7.780554 8.868227 8.852724 7.736819 6.467276 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137095 5.135998 5.710420 6.256605 6.252292 33 H 3.395685 4.310135 4.740038 4.451067 3.559739 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234973 8.256370 9.528707 9.938643 9.113837 37 H 8.326481 9.154204 10.513591 11.136026 10.473291 38 H 10.034386 10.646061 12.028447 12.830149 12.335323 39 H 8.099965 8.171420 9.468226 10.583376 10.535041 40 H 5.844650 6.096428 7.444633 8.443659 8.269314 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433324 5.668796 6.124719 5.451709 46 H 3.360037 3.611562 4.716421 5.485152 5.324310 47 H 3.995879 4.610889 5.522437 5.912921 5.448104 48 H 2.664136 3.038786 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715382 0.000000 33 H 2.933288 4.152841 0.000000 34 H 4.416138 5.390221 5.247611 0.000000 35 H 2.804533 7.004055 4.398963 3.488095 0.000000 36 H 7.763949 9.350333 8.015656 5.249477 5.199870 37 H 9.099242 9.418124 9.050845 5.696326 6.829037 38 H 10.984226 10.354242 10.832756 7.057190 8.936681 39 H 9.376398 8.350382 9.752129 4.963158 8.037909 40 H 7.066469 7.169675 7.724031 2.689743 5.584947 41 H 3.358345 5.063907 5.009601 3.154518 4.414017 42 H 3.376745 6.939934 5.224861 6.904383 5.947381 43 H 2.129402 6.930830 3.786217 6.532395 4.530778 44 H 2.972312 5.153517 2.540634 3.533878 2.451020 45 H 4.130950 4.682954 3.704670 2.395962 3.255697 46 H 4.353307 7.438573 6.392984 2.552161 3.054041 47 H 4.500932 8.579356 6.691781 3.836280 2.508405 48 H 3.199533 7.594370 5.775825 3.651993 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844545 10.137709 7.346898 5.421256 42 H 10.993852 12.214020 13.900805 11.565350 9.465170 43 H 9.610830 11.099794 13.062903 11.484710 9.181652 44 H 5.522430 6.720097 8.685363 7.982260 5.776359 45 H 4.826729 5.504206 7.207141 6.317656 4.271425 46 H 5.799763 6.801711 8.358196 6.287644 3.971297 47 H 5.429578 6.936203 8.818139 7.500500 5.133964 48 H 6.718147 8.072200 9.856835 7.990653 5.625359 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436789 6.187900 4.651742 4.332318 47 H 4.719871 6.816330 6.074717 4.766471 4.906621 48 H 3.315582 5.103890 4.705187 4.427658 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840736294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442205493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3260. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3486 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000161 0.000005898 0.000002317 2 9 0.000002946 0.000004435 0.000002079 3 9 -0.000002884 -0.000002574 -0.000001356 4 8 -0.000001123 -0.000001384 -0.000000582 5 7 0.000004833 -0.000001305 0.000000086 6 7 0.000004810 -0.000003869 -0.000000917 7 7 0.000007602 -0.000003228 -0.000000332 8 7 -0.000001479 0.000001312 0.000000348 9 7 -0.000003721 -0.000007612 -0.000003429 10 6 0.000006413 -0.000004879 -0.000001194 11 6 0.000006702 -0.000000934 0.000000274 12 6 0.000003225 0.000000552 0.000000594 13 6 0.000000317 0.000000888 0.000000321 14 6 -0.000001169 0.000003273 0.000001182 15 6 -0.000004208 0.000003491 0.000000899 16 6 -0.000001026 0.000003250 0.000001139 17 6 -0.000000227 0.000004234 0.000001658 18 6 -0.000001137 0.000001749 0.000000554 19 6 -0.000003234 -0.000006037 -0.000002710 20 6 -0.000001680 -0.000000181 -0.000000257 21 6 -0.000000832 0.000000012 -0.000000084 22 6 -0.000001357 -0.000001847 -0.000000901 23 6 -0.000002772 -0.000004025 -0.000001886 24 6 -0.000003558 -0.000004324 -0.000002125 25 6 -0.000002939 -0.000002430 -0.000001274 26 6 0.000000115 0.000000859 0.000000319 27 6 -0.000001346 -0.000000946 -0.000000502 28 6 -0.000001486 -0.000000818 -0.000000501 29 6 -0.000000123 0.000001007 0.000000366 30 6 0.000001364 0.000002757 0.000001272 31 6 0.000001525 0.000002612 0.000001154 32 1 0.000006796 -0.000006923 -0.000001914 33 1 0.000007070 0.000000879 0.000001164 34 1 -0.000001377 -0.000001193 -0.000000702 35 1 -0.000000132 0.000004895 0.000001906 36 1 0.000000174 0.000005053 0.000002019 37 1 0.000000215 0.000001731 0.000000694 38 1 -0.000000741 -0.000001664 -0.000000741 39 1 -0.000004548 -0.000006018 -0.000002871 40 1 -0.000003622 -0.000002605 -0.000001428 41 1 -0.000002406 -0.000002365 -0.000001200 42 1 -0.000000249 0.000000998 0.000000368 43 1 0.000002447 0.000004236 0.000001938 44 1 0.000004222 0.000002418 0.000001452 45 1 0.000003276 0.000000061 0.000000388 46 1 -0.000005250 0.000001802 0.000000099 47 1 -0.000005183 0.000005193 0.000001433 48 1 -0.000004402 0.000003565 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007612 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000034 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= 2.14D-11 DEPred=-1.76D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00218 0.00229 0.00295 0.00359 0.00703 Eigenvalues --- 0.00895 0.01143 0.01369 0.01688 0.01768 Eigenvalues --- 0.01813 0.01890 0.01953 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02304 0.02314 0.02318 0.02332 0.02550 Eigenvalues --- 0.02604 0.02667 0.03402 0.03888 0.04722 Eigenvalues --- 0.04867 0.04991 0.05448 0.05463 0.05600 Eigenvalues --- 0.05698 0.05947 0.05988 0.06586 0.06948 Eigenvalues --- 0.07584 0.08429 0.08492 0.09625 0.12778 Eigenvalues --- 0.14849 0.15595 0.15897 0.15905 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16028 Eigenvalues --- 0.16040 0.16083 0.16199 0.16520 0.17157 Eigenvalues --- 0.19209 0.19590 0.21207 0.22058 0.22277 Eigenvalues --- 0.22929 0.22957 0.23129 0.23653 0.24117 Eigenvalues --- 0.24289 0.24685 0.24972 0.25000 0.25049 Eigenvalues --- 0.25279 0.25732 0.25881 0.26580 0.26712 Eigenvalues --- 0.29525 0.30102 0.30466 0.31192 0.32564 Eigenvalues --- 0.33796 0.34746 0.34956 0.34991 0.35061 Eigenvalues --- 0.35117 0.35280 0.35496 0.35859 0.35951 Eigenvalues --- 0.35990 0.36016 0.36048 0.36073 0.36177 Eigenvalues --- 0.36428 0.36500 0.36811 0.37552 0.38995 Eigenvalues --- 0.39317 0.40611 0.41553 0.42554 0.42964 Eigenvalues --- 0.43304 0.43985 0.46137 0.46216 0.47135 Eigenvalues --- 0.47184 0.47400 0.47630 0.48005 0.48362 Eigenvalues --- 0.48849 0.49763 0.50871 0.52157 0.53024 Eigenvalues --- 0.53599 0.53816 0.54692 0.55852 0.60402 Eigenvalues --- 0.63743 0.68825 1.29415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.49359240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17605244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.162678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103433 6.707364 2 9 0 -1.697009 11.031332 3.033308 3 9 0 2.321695 9.168307 -0.073669 4 8 0 1.177108 8.315093 4.493238 5 7 0 1.079488 11.286958 4.980481 6 7 0 2.365760 11.070364 5.323380 7 7 0 2.157514 13.025860 4.211455 8 7 0 -0.480709 7.326351 6.511795 9 7 0 3.577536 4.015290 12.028152 10 6 0 2.968066 12.140466 4.842000 11 6 0 0.976234 12.449069 4.316284 12 6 0 0.046925 10.313924 5.241098 13 6 0 0.063434 9.133614 4.239871 14 6 0 -1.258350 8.319582 4.396128 15 6 0 -1.263068 7.089961 3.487266 16 6 0 -1.428186 7.895642 5.824561 17 6 0 -2.170576 7.374891 8.072489 18 6 0 -0.877304 7.027781 7.795509 19 6 0 2.820980 4.525284 11.312736 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209760 6.269771 10.078399 22 6 0 0.686069 5.658933 10.933822 23 6 0 1.889903 5.153167 10.432327 24 6 0 2.181768 5.265500 9.070251 25 6 0 1.275994 5.876084 8.223174 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221578 9.170876 1.995449 28 6 0 1.318259 9.627105 0.694060 29 6 0 0.425110 10.532913 0.153628 30 6 0 -0.603146 11.000357 0.960305 31 6 0 -0.697123 10.542546 2.259201 32 1 0 4.028923 12.289716 4.956931 33 1 0 0.036000 12.825305 3.949058 34 1 0 0.990444 7.853044 5.328561 35 1 0 -2.085186 8.975594 4.125573 36 1 0 -2.727367 7.232358 8.982259 37 1 0 -1.128293 6.670795 10.482295 38 1 0 0.463891 5.576446 11.987648 39 1 0 3.111327 4.873576 8.683837 40 1 0 1.495427 5.957800 7.169225 41 1 0 1.937473 8.463539 2.382139 42 1 0 0.535753 10.864235 -0.867928 43 1 0 -1.327375 11.713802 0.596284 44 1 0 -0.907541 10.831620 5.209928 45 1 0 0.199400 9.921305 6.243553 46 1 0 -0.412925 6.452162 3.721837 47 1 0 -2.178821 6.518867 3.627761 48 1 0 -1.198166 7.387795 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850250 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215435 4.784840 0.000000 5 N 5.382809 3.400847 5.619270 3.013124 0.000000 6 N 6.202786 4.663908 5.722578 3.113446 1.348698 7 N 7.487685 4.497056 5.768011 4.819951 2.185708 8 N 2.551088 5.225527 7.390170 2.792945 4.523886 9 N 9.328285 12.567930 13.213054 9.001405 10.430104 10 C 7.364977 5.124887 5.780599 4.238236 2.077108 11 C 6.296650 3.286675 5.643169 4.142635 1.342506 12 C 3.966910 2.903500 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752930 3.991088 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243971 9.474003 4.990191 5.952117 18 C 2.538353 6.275260 8.760103 4.096678 5.467541 19 C 8.171468 11.458176 12.306794 7.973112 9.426053 20 C 3.975386 7.547050 9.487651 4.770101 6.243075 21 C 4.688071 8.632362 10.856991 6.107436 7.267950 22 C 6.059508 9.846818 11.668583 6.984083 8.201933 23 C 6.748946 10.107632 11.255388 6.765991 8.246380 24 C 6.284004 9.205128 9.942975 5.590921 7.362010 25 C 4.971930 7.896203 8.987203 4.457686 6.311198 26 C 5.204318 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929027 30 C 6.834378 2.344107 3.602805 4.781377 4.367519 31 C 5.531719 1.355701 4.055129 3.669497 3.334046 32 H 8.284691 6.170101 6.161555 4.913806 3.115324 33 H 6.208073 2.657115 5.897488 4.684044 2.125843 34 H 4.137658 4.753115 5.717188 0.972676 3.452659 35 H 2.845102 2.360038 6.090268 3.348731 4.011039 36 H 2.442264 7.133292 10.547548 6.047194 6.851727 37 H 4.410330 8.650152 11.382810 6.624757 7.513536 38 H 6.752841 10.705394 12.721174 8.010933 9.060314 39 H 7.106807 9.641915 9.785814 5.757288 7.679498 40 H 4.915324 7.282731 7.965524 3.580371 5.776117 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888823 43 H 7.270602 2.557632 4.499343 5.745425 5.019598 44 H 3.696742 2.323966 6.411784 3.345492 2.051406 45 H 3.625284 3.890269 6.706596 2.568937 2.057891 46 H 4.223618 4.805386 5.409386 2.567835 5.214090 47 H 3.538188 4.576883 6.401153 3.903555 5.931368 48 H 4.648472 3.724714 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688512 0.000000 9 N 9.807978 12.012809 7.606752 0.000000 10 C 1.318946 1.355915 6.152883 10.864194 0.000000 11 C 2.201330 1.318749 5.760659 11.720423 2.083028 12 C 2.440485 3.587388 3.289173 9.909697 3.468228 13 C 3.197764 4.419905 2.953630 9.960094 4.223814 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133009 10.287458 6.726470 16 C 4.972330 6.463628 1.301575 8.865604 6.189587 17 C 6.464709 8.097740 2.300820 7.744351 7.717021 18 C 5.742069 7.617907 1.376355 6.843681 7.046249 19 C 8.883563 11.096314 6.464995 1.159436 9.994151 20 C 6.221872 8.289712 2.455755 5.377741 7.517187 21 C 7.231127 9.255796 3.729670 4.819526 8.484310 22 C 7.973832 10.081021 4.867851 3.501386 9.183031 23 C 7.832050 10.037438 5.070809 2.586412 9.013132 24 C 6.911536 9.155964 4.228662 3.501482 8.109348 25 C 6.047887 8.245621 2.849227 4.820530 7.316961 26 C 3.619717 4.165592 4.409663 11.309559 4.257386 27 C 3.999040 4.543958 5.166956 11.523269 4.468952 28 C 4.960933 4.962656 6.509669 12.847507 5.122914 29 C 5.548091 5.067738 7.178359 13.907607 5.570609 30 C 5.277853 4.721640 6.658255 13.739232 5.396384 31 C 4.364520 4.257592 5.336225 12.502407 4.760022 32 H 2.094568 2.144718 6.883994 10.893670 1.077452 33 H 3.224338 2.147066 6.088769 12.467180 3.140598 34 H 3.498952 5.419226 1.960036 8.142844 4.746548 35 H 5.062975 5.866219 3.314876 10.914293 6.005417 36 H 7.352390 8.954737 3.340584 7.705764 8.583078 37 H 7.627518 9.513507 4.076026 5.620161 8.860609 38 H 8.843795 10.900977 5.825753 3.483337 10.020855 39 H 7.088633 9.347283 4.861748 3.484027 8.221188 40 H 5.504809 7.690529 2.492039 5.631847 6.768308 41 H 3.953462 4.920324 4.918827 10.748129 4.542337 42 H 6.459389 5.753508 8.246826 14.915407 6.336260 43 H 6.033133 5.189933 7.413490 14.629177 6.054664 44 H 3.283956 3.899513 3.763503 10.633270 4.107162 45 H 2.619193 4.195461 2.695977 8.930532 3.815041 46 H 5.622616 7.075336 2.924494 9.531893 6.711383 47 H 6.651651 7.841266 3.442858 10.486663 7.717979 48 H 5.879073 6.795460 4.132713 11.228076 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053990 4.644566 4.772093 3.903874 4.682844 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730322 8.835639 8.880664 8.881278 9.192116 20 C 7.544534 5.242680 5.249535 4.912653 5.438131 21 C 8.531839 6.310351 6.508813 6.131025 6.724969 22 C 9.485881 7.381364 7.567698 7.321288 7.829315 23 C 9.564045 7.548433 7.584621 7.508221 7.869325 24 C 8.698113 6.686295 6.540811 6.558144 6.809205 25 C 7.652305 5.486147 5.286635 5.199987 5.509007 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024055 3.636015 2.525889 3.554997 3.567800 28 C 4.604451 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832050 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703229 4.709220 5.898729 34 H 4.706204 2.637007 1.919494 2.478743 3.008485 35 H 4.633972 2.753438 2.157453 1.089591 2.153817 36 H 7.918464 5.584714 5.821821 4.936868 5.688532 37 H 8.708455 6.490275 6.815685 6.306889 7.008873 38 H 10.312384 8.254301 8.534744 8.253610 8.805090 39 H 9.001236 7.130245 6.869237 7.025204 7.145072 40 H 7.109529 4.979120 4.551649 4.566330 4.737922 41 H 4.533139 3.895092 2.722534 3.780233 3.653969 42 H 5.438913 6.153210 5.413662 6.115910 6.037269 43 H 4.436849 5.042088 4.676264 5.095518 5.453606 44 H 2.638816 1.086271 2.183353 2.663771 4.134486 45 H 3.272221 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175263 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071487 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829316 8.135356 7.910533 12.681642 9.046930 31 C 4.500260 6.782287 6.560239 11.425891 7.714577 32 H 7.059795 8.502705 7.734115 10.106522 8.040413 33 H 5.473840 7.181830 7.017164 11.439852 8.010375 34 H 2.469333 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756444 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920242 10.585969 43 H 6.474827 8.685090 8.601755 13.554556 9.808966 44 H 3.044472 4.662455 4.599492 9.534988 5.743874 45 H 2.632091 3.930142 3.455480 7.854066 4.314696 46 H 2.745148 4.782148 4.140264 8.473060 5.014229 47 H 2.699054 4.526417 4.395801 9.382496 5.560958 48 H 3.427902 5.713562 5.374888 10.150476 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999000 7.884258 6.673728 27 C 8.706275 9.618473 9.368541 8.137981 7.045791 28 C 10.083271 10.999944 10.732043 9.483133 8.411866 29 C 10.820283 11.833696 11.693543 10.504173 9.355620 30 C 10.279730 11.387007 11.407197 10.315791 9.085076 31 C 8.923787 10.050469 10.126110 9.084361 7.825473 32 H 8.968590 9.532322 9.245848 8.346915 7.705947 33 H 8.977986 10.028279 10.214276 9.379849 8.252109 34 H 5.148612 6.027081 5.843525 4.702645 3.516915 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086424 8.704387 7.417410 6.422629 42 H 11.894829 12.899576 12.733648 11.524869 10.396044 43 H 10.990771 12.148254 12.253185 11.211725 9.951177 44 H 6.708157 7.877768 8.206337 7.444972 6.197161 45 H 5.311041 6.356358 6.568012 5.796251 4.630526 46 H 6.362423 7.338237 7.212564 6.061858 4.842142 47 H 6.749073 7.894657 8.044985 7.085645 5.785044 48 H 7.780549 8.868216 8.852699 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137114 5.136021 5.710452 6.256640 6.252322 33 H 3.395664 4.310108 4.740009 4.451040 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256364 9.528701 9.938637 9.113829 37 H 8.326448 9.154172 10.513560 11.135995 10.473261 38 H 10.034363 10.646034 12.028421 12.830125 12.335302 39 H 8.099995 8.171443 9.468245 10.583399 10.535071 40 H 5.844687 6.096458 7.444658 8.443686 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360042 3.611568 4.716428 5.485157 5.324314 47 H 3.995879 4.610891 5.522437 5.912921 5.448103 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715405 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390224 5.247606 0.000000 35 H 2.804532 7.004062 4.398961 3.488094 0.000000 36 H 7.763939 9.350273 8.015633 5.249465 5.199872 37 H 9.099211 9.418004 9.050788 5.696291 6.829031 38 H 10.984205 10.354150 10.832726 7.057166 8.936678 39 H 9.376431 8.350506 9.752218 4.963189 8.037914 40 H 7.066505 7.169797 7.724119 2.689795 5.584951 41 H 3.358345 5.063925 5.009574 3.154516 4.414018 42 H 3.376745 6.939972 5.224835 6.904383 5.947381 43 H 2.129402 6.930861 3.786202 6.532395 4.530777 44 H 2.972311 5.153516 2.540638 3.533884 2.451021 45 H 4.130950 4.682949 3.704675 2.395969 3.255693 46 H 4.353310 7.438582 6.392974 2.552152 3.054041 47 H 4.500931 8.579363 6.691773 3.836273 2.508404 48 H 3.199534 7.594383 5.775811 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449232 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465913 0.000000 41 H 8.175459 8.844512 10.137680 7.346916 5.421284 42 H 10.993847 12.213990 13.900781 11.565371 9.465194 43 H 9.610822 11.099764 13.062884 11.484741 9.181683 44 H 5.522403 6.720048 8.685341 7.982332 5.776436 45 H 4.826688 5.504137 7.207106 6.317743 4.271525 46 H 5.799775 6.801717 8.358188 6.287585 3.971232 47 H 5.429606 6.936233 8.818151 7.500437 5.133893 48 H 6.718162 8.072206 9.856830 7.990608 5.625314 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371172 6.436794 6.187904 4.651743 4.332314 47 H 4.719873 6.816330 6.074715 4.766471 4.906617 48 H 3.315581 5.103892 4.705189 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842058756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443527939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000006 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2398 2137. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 0.000005867 0.000002344 2 9 0.000002981 0.000004403 0.000002058 3 9 -0.000002898 -0.000002579 -0.000001336 4 8 -0.000001034 -0.000001397 -0.000000740 5 7 0.000004931 -0.000001320 0.000000081 6 7 0.000004715 -0.000003848 -0.000001013 7 7 0.000007697 -0.000003217 -0.000000375 8 7 -0.000001503 0.000001338 0.000000279 9 7 -0.000003708 -0.000007611 -0.000003427 10 6 0.000006426 -0.000004816 -0.000001145 11 6 0.000006595 -0.000001073 0.000000389 12 6 0.000003303 0.000000648 0.000000614 13 6 0.000000093 0.000000687 0.000000328 14 6 -0.000001129 0.000003338 0.000001124 15 6 -0.000004243 0.000003482 0.000000871 16 6 -0.000000864 0.000003277 0.000001235 17 6 -0.000000319 0.000004204 0.000001599 18 6 -0.000001082 0.000001832 0.000000599 19 6 -0.000003221 -0.000006029 -0.000002671 20 6 -0.000001629 -0.000000234 -0.000000276 21 6 -0.000000886 0.000000032 -0.000000089 22 6 -0.000001455 -0.000001869 -0.000000878 23 6 -0.000002659 -0.000004090 -0.000001925 24 6 -0.000003486 -0.000004293 -0.000002097 25 6 -0.000003016 -0.000002366 -0.000001302 26 6 0.000000182 0.000000812 0.000000373 27 6 -0.000001329 -0.000000953 -0.000000508 28 6 -0.000001436 -0.000000830 -0.000000489 29 6 -0.000000099 0.000000973 0.000000360 30 6 0.000001334 0.000002799 0.000001253 31 6 0.000001382 0.000002732 0.000001200 32 1 0.000006810 -0.000006942 -0.000001935 33 1 0.000007068 0.000000957 0.000001182 34 1 -0.000001400 -0.000001244 -0.000000588 35 1 -0.000000123 0.000004898 0.000001901 36 1 0.000000157 0.000005080 0.000001986 37 1 0.000000222 0.000001642 0.000000682 38 1 -0.000000758 -0.000001689 -0.000000724 39 1 -0.000004549 -0.000005986 -0.000002866 40 1 -0.000003601 -0.000002577 -0.000001427 41 1 -0.000002417 -0.000002379 -0.000001210 42 1 -0.000000254 0.000001007 0.000000353 43 1 0.000002465 0.000004229 0.000001940 44 1 0.000004177 0.000002442 0.000001429 45 1 0.000003247 0.000000083 0.000000410 46 1 -0.000005214 0.000001801 0.000000112 47 1 -0.000005177 0.000005197 0.000001437 48 1 -0.000004414 0.000003582 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007697 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000034 Search for a local minimum. Step number 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= 3.46D-11 DEPred=-2.16D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00239 0.00323 0.00363 0.00696 Eigenvalues --- 0.00894 0.01145 0.01374 0.01687 0.01766 Eigenvalues --- 0.01810 0.01891 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02305 0.02314 0.02318 0.02332 0.02554 Eigenvalues --- 0.02606 0.02668 0.03403 0.03893 0.04722 Eigenvalues --- 0.04883 0.04982 0.05448 0.05458 0.05600 Eigenvalues --- 0.05698 0.05957 0.05984 0.06611 0.06941 Eigenvalues --- 0.07586 0.08406 0.08486 0.09623 0.12781 Eigenvalues --- 0.14880 0.15591 0.15900 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16026 Eigenvalues --- 0.16042 0.16083 0.16199 0.16535 0.17154 Eigenvalues --- 0.19196 0.19599 0.21200 0.22057 0.22246 Eigenvalues --- 0.22898 0.22954 0.23132 0.23653 0.24111 Eigenvalues --- 0.24264 0.24660 0.24970 0.24999 0.25042 Eigenvalues --- 0.25275 0.25707 0.25883 0.26577 0.26728 Eigenvalues --- 0.29532 0.30100 0.30476 0.31183 0.32559 Eigenvalues --- 0.33799 0.34749 0.34947 0.34993 0.35062 Eigenvalues --- 0.35088 0.35236 0.35483 0.35860 0.35951 Eigenvalues --- 0.35989 0.36015 0.36046 0.36072 0.36180 Eigenvalues --- 0.36426 0.36500 0.36778 0.37533 0.39020 Eigenvalues --- 0.39310 0.40612 0.41544 0.42543 0.42958 Eigenvalues --- 0.43317 0.43993 0.46142 0.46220 0.47118 Eigenvalues --- 0.47180 0.47376 0.47629 0.48006 0.48365 Eigenvalues --- 0.48848 0.49722 0.50881 0.52235 0.53050 Eigenvalues --- 0.53650 0.53820 0.54694 0.55835 0.60404 Eigenvalues --- 0.63747 0.68790 1.29413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.98322615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81130002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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-0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.885241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103397 6.707353 2 9 0 -1.696994 11.031350 3.033327 3 9 0 2.321670 9.168295 -0.073683 4 8 0 1.177101 8.315072 4.493225 5 7 0 1.079513 11.286942 4.980475 6 7 0 2.365790 11.070330 5.323341 7 7 0 2.157538 13.025844 4.211449 8 7 0 -0.480710 7.326360 6.511800 9 7 0 3.577548 4.015341 12.028175 10 6 0 2.968096 12.140433 4.841963 11 6 0 0.976255 12.449064 4.316297 12 6 0 0.046945 10.313914 5.241101 13 6 0 0.063435 9.133607 4.239869 14 6 0 -1.258356 8.319589 4.396131 15 6 0 -1.263094 7.089973 3.487262 16 6 0 -1.428190 7.895642 5.824562 17 6 0 -2.170593 7.374854 8.072478 18 6 0 -0.877312 7.027771 7.795507 19 6 0 2.820988 4.525324 11.312755 20 6 0 0.069019 6.385150 8.712404 21 6 0 -0.209796 6.269715 10.078391 22 6 0 0.686037 5.658890 10.933818 23 6 0 1.889907 5.153192 10.432341 24 6 0 2.181803 5.265581 9.070275 25 6 0 1.276025 5.876151 8.223193 26 6 0 0.193141 9.629452 2.812232 27 6 0 1.221566 9.170867 1.995441 28 6 0 1.318245 9.627100 0.694054 29 6 0 0.425103 10.532922 0.153631 30 6 0 -0.603144 11.000373 0.960316 31 6 0 -0.697118 10.542557 2.259211 32 1 0 4.028957 12.289670 4.956871 33 1 0 0.036017 12.825315 3.949098 34 1 0 0.990441 7.853031 5.328554 35 1 0 -2.085187 8.975611 4.125584 36 1 0 -2.727391 7.232306 8.982241 37 1 0 -1.128359 6.670683 10.482276 38 1 0 0.463833 5.576359 11.987635 39 1 0 3.111389 4.873710 8.683874 40 1 0 1.495483 5.957909 7.169253 41 1 0 1.937455 8.463519 2.382123 42 1 0 0.535743 10.864247 -0.867924 43 1 0 -1.327366 11.713828 0.596303 44 1 0 -0.907517 10.831617 5.209942 45 1 0 0.199427 9.921292 6.243553 46 1 0 -0.412953 6.452165 3.721822 47 1 0 -2.178850 6.518886 3.627762 48 1 0 -1.198198 7.387813 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850268 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382849 3.400839 5.619265 3.013129 0.000000 6 N 6.202833 4.663893 5.722548 3.113442 1.348698 7 N 7.487723 4.497043 5.768014 4.819961 2.185708 8 N 2.551088 5.225521 7.390172 2.792943 4.523877 9 N 9.328286 12.567914 13.213067 9.001405 10.430073 10 C 7.365022 5.124870 5.780575 4.238238 2.077108 11 C 6.296685 3.286668 5.643183 4.142648 1.342506 12 C 3.966947 2.903499 5.893535 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752908 3.991087 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243981 9.474006 4.990202 5.952151 18 C 2.538354 6.275260 8.760108 4.096684 5.467550 19 C 8.171469 11.458162 12.306806 7.973114 9.426027 20 C 3.975386 7.547045 9.487658 4.770106 6.243072 21 C 4.688070 8.632372 10.857011 6.107458 7.267987 22 C 6.059508 9.846823 11.668604 6.984102 8.201957 23 C 6.748948 10.107621 11.255399 6.765993 8.246361 24 C 6.284007 9.205102 9.942973 5.590904 7.361949 25 C 4.971932 7.896178 8.987199 4.457665 6.311140 26 C 5.204328 2.363643 3.615496 2.349790 2.869531 27 C 6.352256 3.613391 2.343398 2.640698 3.661746 28 C 7.503185 4.066421 1.344167 4.021821 4.602768 29 C 7.741325 3.611699 2.347519 4.931170 4.929018 30 C 6.834387 2.344108 3.602805 4.781377 4.367509 31 C 5.531731 1.355701 4.055130 3.669497 3.334037 32 H 8.284739 6.170082 6.161517 4.913805 3.115324 33 H 6.208101 2.657118 5.897523 4.684062 2.125844 34 H 4.137668 4.753113 5.717189 0.972676 3.452657 35 H 2.845102 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133304 10.547551 6.047206 6.851767 37 H 4.410328 8.650180 11.382840 6.624793 7.513611 38 H 6.752839 10.705407 12.721202 8.010960 9.060360 39 H 7.106810 9.641875 9.785802 5.757254 7.679403 40 H 4.915329 7.282691 7.965506 3.580322 5.776017 41 H 6.501106 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970892 5.888814 43 H 7.270613 2.557633 4.499343 5.745425 5.019588 44 H 3.696778 2.323967 6.411786 3.345492 2.051405 45 H 3.625331 3.890269 6.706594 2.568937 2.057892 46 H 4.223599 4.805384 5.409379 2.567832 5.214090 47 H 3.538151 4.576884 6.401152 3.903553 5.931368 48 H 4.648450 3.724712 4.678648 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688504 0.000000 9 N 9.807957 12.012776 7.606754 0.000000 10 C 1.318946 1.355915 6.152878 10.864170 0.000000 11 C 2.201330 1.318749 5.760649 11.720387 2.083028 12 C 2.440485 3.587388 3.289160 9.909669 3.468228 13 C 3.197756 4.419908 2.953626 9.960088 4.223810 14 C 4.643354 5.818186 2.463187 10.008028 5.714938 15 C 5.690626 6.889103 3.133023 10.287486 6.726465 16 C 4.972339 6.463634 1.301575 8.865606 6.189595 17 C 6.464755 8.097774 2.300819 7.744352 7.717064 18 C 5.742090 7.617918 1.376355 6.843682 7.046268 19 C 8.883546 11.096286 6.464997 1.159436 9.994132 20 C 6.221881 8.289712 2.455756 5.377742 7.517196 21 C 7.231185 9.255839 3.729674 4.819526 8.484368 22 C 7.973877 10.081051 4.867854 3.501387 9.183077 23 C 7.832040 10.037418 5.070811 2.586412 9.013121 24 C 6.911474 9.155898 4.228662 3.501482 8.109283 25 C 6.047828 8.245560 2.849226 4.820530 7.316901 26 C 3.619697 4.165591 4.409661 11.309556 4.257371 27 C 3.999016 4.543961 5.166957 11.523274 4.468934 28 C 4.960904 4.962654 6.509671 12.847513 5.122890 29 C 5.548061 5.067729 7.178359 13.907608 5.570580 30 C 5.277826 4.721627 6.658253 13.739227 5.396357 31 C 4.364498 4.257583 5.336222 12.502399 4.760001 32 H 2.094568 2.144718 6.883992 10.893650 1.077452 33 H 3.224338 2.147066 6.088756 12.467139 3.140598 34 H 3.498946 5.419229 1.960036 8.142844 4.746547 35 H 5.062970 5.866215 3.314875 10.914292 6.005411 36 H 7.352446 8.954779 3.340584 7.705766 8.583133 37 H 7.627619 9.513594 4.076033 5.620160 8.860713 38 H 8.843866 10.901034 5.825757 3.483337 10.020930 39 H 7.088526 9.347177 4.861746 3.484028 8.221075 40 H 5.504695 7.690424 2.492036 5.631846 6.768195 41 H 3.953441 4.920333 4.918829 10.748139 4.542326 42 H 6.459358 5.753499 8.246826 14.915410 6.336229 43 H 6.033107 5.189915 7.413488 14.629169 6.054636 44 H 3.283958 3.899511 3.763486 10.633237 4.107162 45 H 2.619200 4.195461 2.695962 8.930498 3.815045 46 H 5.622608 7.075338 2.924515 9.531931 6.711378 47 H 6.651645 7.841266 3.442872 10.486696 7.717974 48 H 5.879062 6.795459 4.132726 11.228107 6.760459 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867013 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054016 4.644592 4.772104 3.903873 4.682832 18 C 6.703061 4.263564 4.238173 3.656467 4.325931 19 C 10.730290 8.835614 8.880658 8.881283 9.192143 20 C 7.544526 5.242672 5.249534 4.912656 5.438144 21 C 8.531869 6.310375 6.508830 6.131031 6.724972 22 C 9.485899 7.381376 7.567711 7.321293 7.829324 23 C 9.564021 7.548412 7.584616 7.508226 7.869349 24 C 8.698050 6.686244 6.540790 6.558146 6.809241 25 C 7.652247 5.486096 5.286611 5.199988 5.509041 26 C 3.290242 2.527700 1.516850 2.516212 3.004203 27 C 4.024068 3.636014 2.525889 3.554997 3.567798 28 C 4.604463 4.771117 3.793533 4.696151 4.571907 29 C 4.615534 5.106204 4.334308 5.072641 5.081043 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118612 6.635635 7.563227 33 H 1.077240 2.824275 3.703243 4.709226 5.898740 34 H 4.706207 2.637002 1.919493 2.478746 3.008494 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918496 5.584745 5.821834 4.936867 5.688517 37 H 8.708524 6.490330 6.815718 6.306897 7.008864 38 H 10.312424 8.254329 8.534765 8.253617 8.805093 39 H 9.001140 7.130170 6.869201 7.025204 7.145117 40 H 7.109433 4.979037 4.551605 4.566330 4.737971 41 H 4.533155 3.895092 2.722534 3.780232 3.653967 42 H 5.438919 6.153209 5.413662 6.115910 6.037268 43 H 4.436845 5.042087 4.676264 5.095519 5.453605 44 H 2.638813 1.086272 2.183353 2.663769 4.134486 45 H 3.272218 1.087342 2.157242 2.846674 4.213369 46 H 6.184342 4.175263 2.772264 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818624 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709049 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827999 7.187682 6.529848 10.533354 7.362484 28 C 6.071488 8.466743 7.874492 11.876160 8.738692 29 C 6.522990 8.911743 8.507681 12.897967 9.517531 30 C 5.829318 8.135363 7.910536 12.681638 9.046930 31 C 4.500261 6.782296 6.560241 11.425884 7.714576 32 H 7.059804 8.502754 7.734139 10.106509 8.040428 33 H 5.473842 7.181846 7.017161 11.439815 8.010361 34 H 2.469336 4.213064 3.202408 7.087679 3.801859 35 H 2.117664 4.260009 4.326821 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800316 6.919763 42 H 7.580173 9.971504 9.579682 13.920246 10.585973 43 H 6.474828 8.685097 8.601757 13.554548 9.808965 44 H 3.044472 4.662476 4.599490 9.534957 5.743860 45 H 2.632100 3.930178 3.455487 7.854035 4.314687 46 H 2.745150 4.782140 4.140273 8.473096 5.014249 47 H 2.699051 4.526395 4.395801 9.382526 5.560970 48 H 3.427901 5.713551 5.374893 10.150504 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053644 8.998998 7.884241 6.673710 27 C 8.706294 9.618490 9.368546 8.137972 7.045779 28 C 10.083290 10.999962 10.732049 9.483126 8.411857 29 C 10.820300 11.833711 11.693546 10.504162 9.355608 30 C 10.279744 11.387018 11.407194 10.315775 9.085059 31 C 8.923801 10.050479 10.126105 9.084341 7.825453 32 H 8.968659 9.532379 9.245843 8.346849 7.705888 33 H 8.978003 10.028285 10.214245 9.379788 8.252053 34 H 5.148632 6.027098 5.843527 4.702629 3.516894 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285892 9.086445 8.704397 7.417405 6.422621 42 H 11.894846 12.899591 12.733652 11.524859 10.396034 43 H 10.990783 12.148263 12.253180 11.211706 9.951159 44 H 6.708171 7.877771 8.206311 7.444919 6.197110 45 H 5.311069 6.356370 6.567986 5.796190 4.630464 46 H 6.362431 7.338253 7.212597 6.061905 4.842188 47 H 6.749065 7.894658 8.045011 7.085691 5.785089 48 H 7.780554 8.868228 8.852725 7.736820 6.467277 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137093 5.135995 5.710416 6.256600 6.252288 33 H 3.395688 4.310139 4.740042 4.451070 3.559741 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039188 36 H 7.234973 8.256370 9.528707 9.938643 9.113837 37 H 8.326479 9.154203 10.513589 11.136024 10.473289 38 H 10.034384 10.646060 12.028446 12.830147 12.335321 39 H 8.099965 8.171421 9.468227 10.583376 10.535042 40 H 5.844651 6.096429 7.444634 8.443660 8.269315 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263853 45 H 3.443716 4.433324 5.668796 6.124718 5.451709 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610890 5.522437 5.912921 5.448105 48 H 2.664136 3.038786 3.795161 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715379 0.000000 33 H 2.933290 4.152841 0.000000 34 H 4.416138 5.390222 5.247612 0.000000 35 H 2.804533 7.004055 4.398963 3.488095 0.000000 36 H 7.763949 9.350335 8.015653 5.249477 5.199870 37 H 9.099240 9.418122 9.050839 5.696324 6.829036 38 H 10.984224 10.354240 10.832750 7.057189 8.936681 39 H 9.376398 8.350386 9.752130 4.963159 8.037910 40 H 7.066470 7.169680 7.724034 2.689744 5.584947 41 H 3.358345 5.063905 5.009605 3.154518 4.414017 42 H 3.376745 6.939929 5.224865 6.904383 5.947381 43 H 2.129402 6.930826 3.786219 6.532395 4.530778 44 H 2.972312 5.153517 2.540633 3.533878 2.451020 45 H 4.130950 4.682955 3.704670 2.395962 3.255697 46 H 4.353307 7.438573 6.392986 2.552161 3.054041 47 H 4.500932 8.579356 6.691782 3.836280 2.508405 48 H 3.199533 7.594369 5.775827 3.651993 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844543 10.137708 7.346898 5.421257 42 H 10.993852 12.214019 13.900804 11.565351 9.465171 43 H 9.610830 11.099792 13.062901 11.484710 9.181653 44 H 5.522429 6.720093 8.685359 7.982260 5.776360 45 H 4.826729 5.504202 7.207138 6.317656 4.271426 46 H 5.799763 6.801713 8.358198 6.287644 3.971297 47 H 5.429578 6.936205 8.818142 7.500500 5.133963 48 H 6.718147 8.072201 9.856836 7.990654 5.625359 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181600 6.118473 1.767023 0.000000 46 H 3.371166 6.436789 6.187901 4.651741 4.332318 47 H 4.719871 6.816331 6.074717 4.766470 4.906622 48 H 3.315583 5.103891 4.705187 4.427658 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841224787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442693979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 469. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000131 0.000005916 0.000002307 2 9 0.000002958 0.000004430 0.000002072 3 9 -0.000002882 -0.000002576 -0.000001359 4 8 -0.000001118 -0.000001403 -0.000000577 5 7 0.000004780 -0.000001292 0.000000073 6 7 0.000004844 -0.000003871 -0.000000880 7 7 0.000007581 -0.000003205 -0.000000336 8 7 -0.000001520 0.000001309 0.000000412 9 7 -0.000003693 -0.000007642 -0.000003399 10 6 0.000006424 -0.000004894 -0.000001207 11 6 0.000006691 -0.000000948 0.000000252 12 6 0.000003188 0.000000531 0.000000598 13 6 0.000000307 0.000000964 0.000000325 14 6 -0.000001146 0.000003251 0.000001160 15 6 -0.000004202 0.000003469 0.000000889 16 6 -0.000001009 0.000003238 0.000001159 17 6 -0.000000133 0.000004217 0.000001641 18 6 -0.000001145 0.000001736 0.000000565 19 6 -0.000003272 -0.000005999 -0.000002750 20 6 -0.000001693 -0.000000162 -0.000000292 21 6 -0.000000799 0.000000006 -0.000000087 22 6 -0.000001350 -0.000001844 -0.000000913 23 6 -0.000002784 -0.000004023 -0.000001878 24 6 -0.000003580 -0.000004313 -0.000002129 25 6 -0.000002946 -0.000002439 -0.000001249 26 6 0.000000113 0.000000865 0.000000308 27 6 -0.000001352 -0.000000934 -0.000000503 28 6 -0.000001525 -0.000000785 -0.000000510 29 6 -0.000000105 0.000000987 0.000000377 30 6 0.000001387 0.000002742 0.000001269 31 6 0.000001532 0.000002600 0.000001160 32 1 0.000006799 -0.000006920 -0.000001912 33 1 0.000007103 0.000000874 0.000001175 34 1 -0.000001374 -0.000001199 -0.000000698 35 1 -0.000000141 0.000004899 0.000001910 36 1 0.000000173 0.000005054 0.000002020 37 1 0.000000202 0.000001729 0.000000696 38 1 -0.000000744 -0.000001663 -0.000000758 39 1 -0.000004551 -0.000006018 -0.000002875 40 1 -0.000003621 -0.000002607 -0.000001426 41 1 -0.000002407 -0.000002367 -0.000001199 42 1 -0.000000253 0.000000997 0.000000379 43 1 0.000002438 0.000004242 0.000001935 44 1 0.000004257 0.000002405 0.000001453 45 1 0.000003281 0.000000067 0.000000378 46 1 -0.000005261 0.000001814 0.000000098 47 1 -0.000005183 0.000005195 0.000001435 48 1 -0.000004402 0.000003567 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007642 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000039 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 DE= -2.05D-11 DEPred=-1.89D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00221 0.00230 0.00302 0.00354 0.00702 Eigenvalues --- 0.00894 0.01143 0.01370 0.01687 0.01766 Eigenvalues --- 0.01811 0.01889 0.01953 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02305 0.02314 0.02318 0.02332 0.02549 Eigenvalues --- 0.02604 0.02666 0.03402 0.03889 0.04718 Eigenvalues --- 0.04877 0.04991 0.05450 0.05463 0.05598 Eigenvalues --- 0.05698 0.05949 0.05987 0.06620 0.06937 Eigenvalues --- 0.07586 0.08421 0.08493 0.09619 0.12777 Eigenvalues --- 0.14850 0.15583 0.15898 0.15905 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16040 0.16082 0.16198 0.16523 0.17160 Eigenvalues --- 0.19202 0.19595 0.21201 0.22058 0.22266 Eigenvalues --- 0.22918 0.22956 0.23132 0.23652 0.24112 Eigenvalues --- 0.24281 0.24681 0.24970 0.25000 0.25048 Eigenvalues --- 0.25280 0.25719 0.25882 0.26587 0.26708 Eigenvalues --- 0.29514 0.30098 0.30468 0.31174 0.32549 Eigenvalues --- 0.33796 0.34745 0.34952 0.34990 0.35062 Eigenvalues --- 0.35104 0.35248 0.35478 0.35859 0.35951 Eigenvalues --- 0.35990 0.36016 0.36046 0.36074 0.36176 Eigenvalues --- 0.36428 0.36500 0.36790 0.37527 0.39000 Eigenvalues --- 0.39309 0.40587 0.41542 0.42548 0.42962 Eigenvalues --- 0.43300 0.43985 0.46142 0.46221 0.47102 Eigenvalues --- 0.47186 0.47383 0.47626 0.48003 0.48361 Eigenvalues --- 0.48850 0.49713 0.50881 0.52217 0.53017 Eigenvalues --- 0.53618 0.53815 0.54693 0.55840 0.60398 Eigenvalues --- 0.63746 0.68738 1.29418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.15558191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20558427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 -0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24524 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84946 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93284 0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34610 -0.00000 0.00000 -0.00002 -0.00002 -1.34612 D15 2.79846 -0.00000 0.00000 -0.00002 -0.00002 2.79844 D16 0.75157 -0.00000 0.00000 -0.00002 -0.00002 0.75155 D17 1.70921 -0.00000 0.00000 -0.00002 -0.00002 1.70919 D18 -0.42941 -0.00000 0.00000 -0.00002 -0.00002 -0.42943 D19 -2.47630 -0.00000 0.00000 -0.00002 -0.00002 -2.47632 D20 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.486812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103436 6.707365 2 9 0 -1.697010 11.031330 3.033307 3 9 0 2.321697 9.168308 -0.073668 4 8 0 1.177109 8.315094 4.493239 5 7 0 1.079487 11.286960 4.980481 6 7 0 2.365758 11.070367 5.323381 7 7 0 2.157511 13.025862 4.211454 8 7 0 -0.480709 7.326350 6.511795 9 7 0 3.577535 4.015285 12.028150 10 6 0 2.968063 12.140469 4.842001 11 6 0 0.976232 12.449070 4.316283 12 6 0 0.046923 10.313925 5.241098 13 6 0 0.063434 9.133614 4.239871 14 6 0 -1.258350 8.319581 4.396128 15 6 0 -1.263066 7.089960 3.487267 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170574 7.374894 8.072491 18 6 0 -0.877303 7.027782 7.795509 19 6 0 2.820979 4.525280 11.312735 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209757 6.269775 10.078400 22 6 0 0.686071 5.658936 10.933822 23 6 0 1.889903 5.153165 10.432327 24 6 0 2.181765 5.265494 9.070249 25 6 0 1.275992 5.876079 8.223172 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221580 9.170877 1.995450 28 6 0 1.318261 9.627105 0.694061 29 6 0 0.425111 10.532912 0.153628 30 6 0 -0.603146 11.000355 0.960304 31 6 0 -0.697123 10.542545 2.259201 32 1 0 4.028920 12.289720 4.956933 33 1 0 0.035998 12.825304 3.949056 34 1 0 0.990445 7.853045 5.328562 35 1 0 -2.085186 8.975593 4.125572 36 1 0 -2.727365 7.232362 8.982261 37 1 0 -1.128289 6.670802 10.482297 38 1 0 0.463894 5.576451 11.987648 39 1 0 3.111322 4.873566 8.683835 40 1 0 1.495424 5.957793 7.169223 41 1 0 1.937475 8.463540 2.382141 42 1 0 0.535753 10.864234 -0.867928 43 1 0 -1.327375 11.713800 0.596283 44 1 0 -0.907543 10.831620 5.209927 45 1 0 0.199398 9.921307 6.243553 46 1 0 -0.412922 6.452162 3.721839 47 1 0 -2.178819 6.518865 3.627761 48 1 0 -1.198163 7.387794 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850248 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215435 4.784840 0.000000 5 N 5.382805 3.400848 5.619270 3.013124 0.000000 6 N 6.202783 4.663909 5.722579 3.113446 1.348698 7 N 7.487681 4.497057 5.768011 4.819951 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523888 9 N 9.328285 12.567932 13.213053 9.001405 10.430107 10 C 7.364974 5.124887 5.780600 4.238236 2.077108 11 C 6.296647 3.286675 5.643168 4.142635 1.342506 12 C 3.966907 2.903500 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752932 3.991088 5.463544 2.909878 5.033096 16 C 1.731084 4.206649 7.104252 2.955658 4.301386 17 C 1.711817 6.243970 9.474002 4.990190 5.952115 18 C 2.538353 6.275260 8.760102 4.096678 5.467541 19 C 8.171468 11.458177 12.306793 7.973112 9.426057 20 C 3.975386 7.547050 9.487650 4.770101 6.243076 21 C 4.688072 8.632361 10.856990 6.107434 7.267948 22 C 6.059508 9.846818 11.668581 6.984082 8.201933 23 C 6.748946 10.107634 11.255387 6.765991 8.246383 24 C 6.284004 9.205130 9.942975 5.590923 7.362015 25 C 4.971929 7.896205 8.987203 4.457687 6.311203 26 C 5.204317 2.363644 3.615496 2.349790 2.869536 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602774 29 C 7.741319 3.611699 2.347519 4.931171 4.929027 30 C 6.834377 2.344107 3.602805 4.781377 4.367519 31 C 5.531717 1.355701 4.055129 3.669497 3.334046 32 H 8.284688 6.170102 6.161556 4.913806 3.115324 33 H 6.208070 2.657114 5.897487 4.684044 2.125843 34 H 4.137657 4.753115 5.717188 0.972676 3.452660 35 H 2.845102 2.360038 6.090268 3.348731 4.011039 36 H 2.442264 7.133291 10.547547 6.047193 6.851724 37 H 4.410330 8.650150 11.382808 6.624754 7.513532 38 H 6.752841 10.705393 12.721172 8.010931 9.060312 39 H 7.106807 9.641918 9.785814 5.757290 7.679505 40 H 4.915323 7.282733 7.965525 3.580375 5.776124 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765266 4.498087 2.587781 5.970893 5.888823 43 H 7.270601 2.557632 4.499343 5.745425 5.019599 44 H 3.696739 2.323966 6.411784 3.345492 2.051406 45 H 3.625281 3.890269 6.706597 2.568937 2.057891 46 H 4.223620 4.805386 5.409386 2.567835 5.214090 47 H 3.538192 4.576883 6.401153 3.903555 5.931368 48 H 4.648473 3.724714 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688513 0.000000 9 N 9.807982 12.012814 7.606751 0.000000 10 C 1.318946 1.355915 6.152884 10.864199 0.000000 11 C 2.201330 1.318749 5.760661 11.720427 2.083028 12 C 2.440485 3.587388 3.289174 9.909700 3.468228 13 C 3.197765 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133008 10.287455 6.726471 16 C 4.972330 6.463628 1.301575 8.865604 6.189587 17 C 6.464706 8.097738 2.300820 7.744351 7.717018 18 C 5.742068 7.617907 1.376355 6.843681 7.046249 19 C 8.883566 11.096318 6.464995 1.159436 9.994155 20 C 6.221872 8.289714 2.455755 5.377741 7.517188 21 C 7.231125 9.255794 3.729670 4.819526 8.484308 22 C 7.973831 10.081020 4.867850 3.501386 9.183031 23 C 7.832052 10.037441 5.070809 2.586412 9.013135 24 C 6.911542 9.155970 4.228662 3.501482 8.109354 25 C 6.047892 8.245626 2.849227 4.820530 7.316967 26 C 3.619718 4.165592 4.409663 11.309560 4.257387 27 C 3.999041 4.543958 5.166956 11.523269 4.468952 28 C 4.960934 4.962656 6.509669 12.847506 5.122915 29 C 5.548091 5.067738 7.178359 13.907607 5.570609 30 C 5.277854 4.721640 6.658255 13.739233 5.396385 31 C 4.364520 4.257593 5.336225 12.502407 4.760022 32 H 2.094568 2.144718 6.883995 10.893674 1.077452 33 H 3.224338 2.147066 6.088770 12.467184 3.140598 34 H 3.498953 5.419226 1.960036 8.142844 4.746549 35 H 5.062976 5.866220 3.314876 10.914293 6.005417 36 H 7.352386 8.954733 3.340584 7.705764 8.583075 37 H 7.627512 9.513503 4.076026 5.620161 8.860604 38 H 8.843792 10.900975 5.825753 3.483337 10.020852 39 H 7.088643 9.347292 4.861748 3.484027 8.221198 40 H 5.504818 7.690537 2.492039 5.631847 6.768317 41 H 3.953462 4.920324 4.918827 10.748129 4.542337 42 H 6.459390 5.753509 8.246826 14.915407 6.336261 43 H 6.033133 5.189933 7.413491 14.629178 6.054665 44 H 3.283956 3.899513 3.763504 10.633273 4.107162 45 H 2.619193 4.195461 2.695979 8.930536 3.815041 46 H 5.622617 7.075337 2.924493 9.531890 6.711383 47 H 6.651652 7.841266 3.442856 10.486660 7.717979 48 H 5.879074 6.795460 4.132712 11.228073 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560186 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892138 2.503746 1.499663 2.477768 17 C 7.053988 4.644565 4.772092 3.903874 4.682845 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730325 8.835642 8.880665 8.881278 9.192114 20 C 7.544535 5.242681 5.249535 4.912653 5.438130 21 C 8.531838 6.310351 6.508812 6.131025 6.724969 22 C 9.485881 7.381364 7.567698 7.321287 7.829314 23 C 9.564049 7.548435 7.584621 7.508221 7.869323 24 C 8.698119 6.686299 6.540813 6.558144 6.809202 25 C 7.652310 5.486150 5.286636 5.199986 5.509004 26 C 3.290233 2.527701 1.516850 2.516212 3.004205 27 C 4.024054 3.636015 2.525889 3.554998 3.567800 28 C 4.604451 4.771118 3.793533 4.696152 4.571909 29 C 4.615527 5.106206 4.334308 5.072641 5.081045 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563236 33 H 1.077240 2.824274 3.703229 4.709220 5.898728 34 H 4.706204 2.637008 1.919494 2.478743 3.008485 35 H 4.633972 2.753438 2.157453 1.089591 2.153817 36 H 7.918461 5.584712 5.821820 4.936868 5.688533 37 H 8.708451 6.490272 6.815683 6.306888 7.008873 38 H 10.312383 8.254300 8.534743 8.253610 8.805089 39 H 9.001244 7.130251 6.869239 7.025203 7.145068 40 H 7.109536 4.979127 4.551652 4.566330 4.737918 41 H 4.533138 3.895092 2.722534 3.780234 3.653969 42 H 5.438913 6.153210 5.413662 6.115910 6.037269 43 H 4.436849 5.042088 4.676264 5.095518 5.453606 44 H 2.638816 1.086271 2.183352 2.663771 4.134486 45 H 3.272221 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175263 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362478 28 C 6.071487 8.466738 7.874487 11.876153 8.738687 29 C 6.522989 8.911737 8.507677 12.897965 9.517528 30 C 5.829316 8.135355 7.910533 12.681643 9.046930 31 C 4.500260 6.782286 6.560239 11.425892 7.714578 32 H 7.059794 8.502702 7.734115 10.106526 8.040414 33 H 5.473840 7.181828 7.017164 11.439855 8.010377 34 H 2.469332 4.213052 3.202400 7.087679 3.801854 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756444 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919755 42 H 7.580172 9.971499 9.579679 13.920242 10.585969 43 H 6.474826 8.685089 8.601755 13.554556 9.808966 44 H 3.044472 4.662453 4.599492 9.534991 5.743875 45 H 2.632090 3.930140 3.455480 7.854069 4.314697 46 H 2.745148 4.782148 4.140263 8.473057 5.014227 47 H 2.699054 4.526419 4.395801 9.382493 5.560957 48 H 3.427902 5.713563 5.374887 10.150473 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015421 9.053630 8.999000 7.884259 6.673729 27 C 8.706274 9.618471 9.368541 8.137982 7.045791 28 C 10.083270 10.999943 10.732043 9.483133 8.411867 29 C 10.820282 11.833695 11.693543 10.504174 9.355621 30 C 10.279729 11.387006 11.407197 10.315793 9.085077 31 C 8.923787 10.050469 10.126110 9.084362 7.825474 32 H 8.968587 9.532321 9.245851 8.346921 7.705953 33 H 8.977986 10.028280 10.214279 9.379854 8.252114 34 H 5.148610 6.027080 5.843525 4.702646 3.516916 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267344 5.289222 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086423 8.704387 7.417410 6.422629 42 H 11.894828 12.899575 12.733648 11.524869 10.396045 43 H 10.990770 12.148253 12.253186 11.211727 9.951178 44 H 6.708157 7.877769 8.206340 7.444976 6.197165 45 H 5.311040 6.356358 6.568014 5.796256 4.630531 46 H 6.362422 7.338235 7.212561 6.061854 4.842139 47 H 6.749073 7.894656 8.044982 7.085641 5.785040 48 H 7.780549 8.868215 8.852697 7.736781 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137114 5.136022 5.710453 6.256641 6.252323 33 H 3.395663 4.310107 4.740008 4.451039 3.559717 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326446 9.154170 10.513558 11.135994 10.473259 38 H 10.034361 10.646033 12.028419 12.830123 12.335301 39 H 8.099997 8.171444 9.468246 10.583400 10.535073 40 H 5.844690 6.096460 7.444660 8.443688 8.269347 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443717 4.433326 5.668798 6.124720 5.451710 46 H 3.360042 3.611568 4.716429 5.485158 5.324315 47 H 3.995879 4.610891 5.522438 5.912921 5.448103 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715406 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390225 5.247606 0.000000 35 H 2.804532 7.004062 4.398961 3.488094 0.000000 36 H 7.763938 9.350269 8.015631 5.249464 5.199872 37 H 9.099209 9.417998 9.050785 5.696289 6.829030 38 H 10.984205 10.354147 10.832726 7.057164 8.936678 39 H 9.376433 8.350516 9.752225 4.963191 8.037914 40 H 7.066507 7.169807 7.724125 2.689798 5.584952 41 H 3.358345 5.063926 5.009573 3.154516 4.414018 42 H 3.376744 6.939973 5.224834 6.904383 5.947381 43 H 2.129402 6.930862 3.786201 6.532395 4.530777 44 H 2.972310 5.153516 2.540638 3.533884 2.451021 45 H 4.130950 4.682949 3.704675 2.395970 3.255693 46 H 4.353311 7.438582 6.392973 2.552151 3.054041 47 H 4.500931 8.579364 6.691773 3.836273 2.508404 48 H 3.199534 7.594384 5.775811 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685994 2.449232 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769023 4.285873 4.942338 2.465913 0.000000 41 H 8.175459 8.844510 10.137678 7.346917 5.421286 42 H 10.993847 12.213989 13.900779 11.565372 9.465196 43 H 9.610821 11.099763 13.062883 11.484743 9.181685 44 H 5.522401 6.720046 8.685341 7.982338 5.776441 45 H 4.826685 5.504134 7.207105 6.317750 4.271533 46 H 5.799776 6.801716 8.358187 6.287580 3.971226 47 H 5.429608 6.936235 8.818151 7.500432 5.133888 48 H 6.718163 8.072206 9.856829 7.990605 5.625310 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371172 6.436795 6.187904 4.651743 4.332314 47 H 4.719874 6.816330 6.074715 4.766471 4.906617 48 H 3.315581 5.103892 4.705189 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842041014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443510193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000117 0.000005861 0.000002353 2 9 0.000002983 0.000004410 0.000002057 3 9 -0.000002892 -0.000002580 -0.000001341 4 8 -0.000001016 -0.000001396 -0.000000734 5 7 0.000004966 -0.000001294 0.000000092 6 7 0.000004709 -0.000003861 -0.000001029 7 7 0.000007724 -0.000003217 -0.000000382 8 7 -0.000001517 0.000001359 0.000000248 9 7 -0.000003741 -0.000007592 -0.000003449 10 6 0.000006393 -0.000004814 -0.000001136 11 6 0.000006593 -0.000001094 0.000000406 12 6 0.000003312 0.000000641 0.000000605 13 6 0.000000050 0.000000675 0.000000313 14 6 -0.000001117 0.000003354 0.000001124 15 6 -0.000004238 0.000003496 0.000000886 16 6 -0.000000828 0.000003248 0.000001239 17 6 -0.000000364 0.000004206 0.000001604 18 6 -0.000001071 0.000001836 0.000000585 19 6 -0.000003180 -0.000006048 -0.000002651 20 6 -0.000001620 -0.000000244 -0.000000261 21 6 -0.000000899 0.000000034 -0.000000088 22 6 -0.000001449 -0.000001873 -0.000000890 23 6 -0.000002655 -0.000004096 -0.000001918 24 6 -0.000003487 -0.000004296 -0.000002082 25 6 -0.000003019 -0.000002361 -0.000001311 26 6 0.000000204 0.000000799 0.000000378 27 6 -0.000001319 -0.000000961 -0.000000508 28 6 -0.000001442 -0.000000836 -0.000000475 29 6 -0.000000093 0.000000977 0.000000352 30 6 0.000001330 0.000002803 0.000001252 31 6 0.000001355 0.000002746 0.000001197 32 1 0.000006806 -0.000006940 -0.000001936 33 1 0.000007057 0.000000965 0.000001178 34 1 -0.000001403 -0.000001246 -0.000000589 35 1 -0.000000125 0.000004900 0.000001901 36 1 0.000000157 0.000005082 0.000001990 37 1 0.000000224 0.000001642 0.000000682 38 1 -0.000000761 -0.000001690 -0.000000715 39 1 -0.000004545 -0.000005983 -0.000002867 40 1 -0.000003599 -0.000002571 -0.000001429 41 1 -0.000002420 -0.000002376 -0.000001213 42 1 -0.000000255 0.000001009 0.000000351 43 1 0.000002468 0.000004226 0.000001942 44 1 0.000004164 0.000002447 0.000001427 45 1 0.000003252 0.000000077 0.000000415 46 1 -0.000005213 0.000001800 0.000000112 47 1 -0.000005182 0.000005193 0.000001437 48 1 -0.000004414 0.000003583 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007724 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000040 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= 4.55D-13 DEPred=-2.49D-11 R=-1.83D-02 Trust test=-1.83D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00177 0.00237 0.00329 0.00375 0.00697 Eigenvalues --- 0.00894 0.01147 0.01375 0.01687 0.01768 Eigenvalues --- 0.01811 0.01891 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02608 0.02668 0.03404 0.03893 0.04721 Eigenvalues --- 0.04899 0.04984 0.05449 0.05461 0.05600 Eigenvalues --- 0.05698 0.05962 0.05984 0.06623 0.06965 Eigenvalues --- 0.07606 0.08403 0.08486 0.09625 0.12781 Eigenvalues --- 0.14883 0.15597 0.15900 0.15908 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16042 0.16084 0.16198 0.16536 0.17151 Eigenvalues --- 0.19197 0.19610 0.21200 0.22057 0.22253 Eigenvalues --- 0.22913 0.22954 0.23126 0.23653 0.24114 Eigenvalues --- 0.24276 0.24670 0.24970 0.25000 0.25046 Eigenvalues --- 0.25275 0.25716 0.25879 0.26594 0.26732 Eigenvalues --- 0.29534 0.30098 0.30476 0.31176 0.32589 Eigenvalues --- 0.33802 0.34750 0.34952 0.34994 0.35063 Eigenvalues --- 0.35090 0.35228 0.35478 0.35860 0.35951 Eigenvalues --- 0.35990 0.36016 0.36046 0.36073 0.36180 Eigenvalues --- 0.36427 0.36500 0.36771 0.37542 0.38997 Eigenvalues --- 0.39332 0.40615 0.41543 0.42552 0.42959 Eigenvalues --- 0.43320 0.43995 0.46142 0.46221 0.47106 Eigenvalues --- 0.47184 0.47373 0.47627 0.48012 0.48367 Eigenvalues --- 0.48848 0.49745 0.50894 0.52230 0.53035 Eigenvalues --- 0.53644 0.53823 0.54704 0.55833 0.60402 Eigenvalues --- 0.63750 0.68722 1.29418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.95224490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53979 0.46021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 0.00000 2.77037 R32 2.69659 0.00000 -0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 -0.00000 0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60861 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.734796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902688 8.103418 6.707360 2 9 0 -1.697003 11.031340 3.033316 3 9 0 2.321683 9.168300 -0.073676 4 8 0 1.177105 8.315085 4.493233 5 7 0 1.079499 11.286951 4.980479 6 7 0 2.365772 11.070349 5.323368 7 7 0 2.157528 13.025851 4.211452 8 7 0 -0.480710 7.326355 6.511797 9 7 0 3.577543 4.015313 12.028161 10 6 0 2.968080 12.140450 4.841988 11 6 0 0.976246 12.449065 4.316287 12 6 0 0.046933 10.313920 5.241099 13 6 0 0.063434 9.133612 4.239870 14 6 0 -1.258353 8.319585 4.396130 15 6 0 -1.263080 7.089966 3.487265 16 6 0 -1.428188 7.895643 5.824561 17 6 0 -2.170583 7.374875 8.072485 18 6 0 -0.877307 7.027777 7.795508 19 6 0 2.820984 4.525302 11.312744 20 6 0 0.069022 6.385151 8.712402 21 6 0 -0.209777 6.269743 10.078395 22 6 0 0.686054 5.658911 10.933819 23 6 0 1.889905 5.153179 10.432333 24 6 0 2.181785 5.265539 9.070262 25 6 0 1.276009 5.876117 8.223182 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221572 9.170872 1.995446 28 6 0 1.318252 9.627102 0.694057 29 6 0 0.425106 10.532916 0.153628 30 6 0 -0.603146 11.000363 0.960309 31 6 0 -0.697122 10.542550 2.259205 32 1 0 4.028939 12.289694 4.956912 33 1 0 0.036012 12.825308 3.949070 34 1 0 0.990442 7.853039 5.328558 35 1 0 -2.085187 8.975602 4.125578 36 1 0 -2.727378 7.232336 8.982252 37 1 0 -1.128324 6.670740 10.482286 38 1 0 0.463864 5.576402 11.987641 39 1 0 3.111357 4.873640 8.683854 40 1 0 1.495454 5.957854 7.169237 41 1 0 1.937465 8.463530 2.382132 42 1 0 0.535747 10.864239 -0.867927 43 1 0 -1.327372 11.713813 0.596291 44 1 0 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6.243976 9.474004 4.990196 5.952132 18 C 2.538353 6.275261 8.760105 4.096681 5.467545 19 C 8.171469 11.458170 12.306798 7.973113 9.426041 20 C 3.975386 7.547049 9.487653 4.770103 6.243073 21 C 4.688071 8.632368 10.857000 6.107446 7.267968 22 C 6.059508 9.846822 11.668592 6.984092 8.201944 23 C 6.748947 10.107628 11.255392 6.765992 8.246371 24 C 6.284005 9.205116 9.942973 5.590913 7.361980 25 C 4.971931 7.896192 8.987199 4.457675 6.311170 26 C 5.204322 2.363644 3.615496 2.349790 2.869535 27 C 6.352253 3.613391 2.343398 2.640699 3.661748 28 C 7.503183 4.066421 1.344167 4.021821 4.602773 29 C 7.741322 3.611699 2.347519 4.931170 4.929025 30 C 6.834382 2.344107 3.602805 4.781377 4.367516 31 C 5.531724 1.355701 4.055130 3.669497 3.334044 32 H 8.284711 6.170096 6.161545 4.913804 3.115324 33 H 6.208089 2.657116 5.897498 4.684049 2.125844 34 H 4.137662 4.753114 5.717188 0.972676 3.452657 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133298 10.547549 6.047199 6.851745 37 H 4.410329 8.650167 11.382824 6.624774 7.513573 38 H 6.752840 10.705402 12.721186 8.010946 9.060336 39 H 7.106808 9.641896 9.785806 5.757271 7.679452 40 H 4.915326 7.282712 7.965514 3.580347 5.776068 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888821 43 H 7.270607 2.557632 4.499343 5.745425 5.019596 44 H 3.696759 2.323966 6.411785 3.345492 2.051405 45 H 3.625304 3.890269 6.706596 2.568937 2.057891 46 H 4.223610 4.805385 5.409382 2.567833 5.214089 47 H 3.538172 4.576884 6.401152 3.903554 5.931368 48 H 4.648462 3.724713 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688508 0.000000 9 N 9.807965 12.012792 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864179 0.000000 11 C 2.201330 1.318749 5.760655 11.720406 2.083028 12 C 2.440485 3.587388 3.289168 9.909686 3.468228 13 C 3.197762 4.419905 2.953629 9.960092 4.223813 14 C 4.643356 5.818186 2.463186 10.008025 5.714940 15 C 5.690632 6.889102 3.133015 10.287469 6.726468 16 C 4.972333 6.463630 1.301575 8.865605 6.189590 17 C 6.464727 8.097756 2.300820 7.744352 7.717038 18 C 5.742076 7.617911 1.376355 6.843681 7.046255 19 C 8.883552 11.096299 6.464996 1.159436 9.994139 20 C 6.221873 8.289711 2.455755 5.377742 7.517189 21 C 7.231152 9.255817 3.729672 4.819526 8.484335 22 C 7.973850 10.081035 4.867852 3.501387 9.183050 23 C 7.832042 10.037428 5.070810 2.586412 9.013123 24 C 6.911504 9.155930 4.228662 3.501482 8.109313 25 C 6.047856 8.245590 2.849226 4.820530 7.316929 26 C 3.619712 4.165591 4.409662 11.309558 4.257382 27 C 3.999034 4.543959 5.166956 11.523270 4.468947 28 C 4.960925 4.962655 6.509670 12.847509 5.122908 29 C 5.548083 5.067735 7.178359 13.907607 5.570601 30 C 5.277846 4.721637 6.658254 13.739230 5.396377 31 C 4.364514 4.257590 5.336224 12.502403 4.760016 32 H 2.094568 2.144718 6.883991 10.893655 1.077452 33 H 3.224338 2.147066 6.088764 12.467163 3.140598 34 H 3.498949 5.419225 1.960036 8.142844 4.746546 35 H 5.062974 5.866218 3.314876 10.914293 6.005416 36 H 7.352412 8.954756 3.340584 7.705765 8.583101 37 H 7.627563 9.513549 4.076030 5.620161 8.860656 38 H 8.843825 10.901005 5.825755 3.483337 10.020888 39 H 7.088580 9.347230 4.861747 3.484027 8.221131 40 H 5.504752 7.690476 2.492037 5.631846 6.768251 41 H 3.953456 4.920326 4.918828 10.748133 4.542334 42 H 6.459381 5.753506 8.246826 14.915408 6.336252 43 H 6.033126 5.189928 7.413490 14.629174 6.054657 44 H 3.283957 3.899512 3.763497 10.633257 4.107162 45 H 2.619194 4.195461 2.695971 8.930518 3.815042 46 H 5.622613 7.075336 2.924503 9.531909 6.711380 47 H 6.651649 7.841266 3.442863 10.486677 7.717977 48 H 5.879070 6.795459 4.132719 11.228089 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503747 1.499663 2.477767 17 C 7.054003 4.644578 4.772098 3.903873 4.682839 18 C 6.703060 4.263562 4.238172 3.656466 4.325928 19 C 10.730307 8.835629 8.880662 8.881280 9.192127 20 C 7.544531 5.242677 5.249535 4.912654 5.438136 21 C 8.531855 6.310364 6.508822 6.131028 6.724969 22 C 9.485891 7.381372 7.567705 7.321290 7.829318 23 C 9.564034 7.548424 7.584619 7.508223 7.869335 24 C 8.698083 6.686272 6.540801 6.558145 6.809220 25 C 7.652277 5.486123 5.286624 5.199987 5.509022 26 C 3.290236 2.527701 1.516850 2.516212 3.004204 27 C 4.024058 3.636015 2.525889 3.554997 3.567798 28 C 4.604454 4.771118 3.793533 4.696151 4.571907 29 C 4.615529 5.106205 4.334308 5.072641 5.081043 30 C 3.981935 4.383945 3.832051 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118617 6.635639 7.563233 33 H 1.077240 2.824274 3.703233 4.709222 5.898732 34 H 4.706204 2.637005 1.919493 2.478744 3.008489 35 H 4.633971 2.753438 2.157452 1.089591 2.153817 36 H 7.918480 5.584728 5.821827 4.936868 5.688525 37 H 8.708491 6.490303 6.815701 6.306893 7.008868 38 H 10.312405 8.254316 8.534755 8.253613 8.805090 39 H 9.001189 7.130210 6.869220 7.025203 7.145092 40 H 7.109482 4.979081 4.551628 4.566329 4.737944 41 H 4.533143 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153210 5.413662 6.115910 6.037268 43 H 4.436848 5.042088 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184337 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257516 6.734458 27 C 4.827998 7.187679 6.529845 10.533351 7.362481 28 C 6.071488 8.466740 7.874489 11.876156 8.738689 29 C 6.522989 8.911740 8.507679 12.897966 9.517529 30 C 5.829317 8.135359 7.910535 12.681640 9.046931 31 C 4.500261 6.782291 6.560241 11.425888 7.714578 32 H 7.059798 8.502724 7.734123 10.106510 8.040416 33 H 5.473842 7.181840 7.017165 11.439837 8.010371 34 H 2.469334 4.213058 3.202404 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721995 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144446 41 H 4.847725 7.102206 6.268091 9.800310 6.919759 42 H 7.580172 9.971502 9.579680 13.920243 10.585971 43 H 6.474828 8.685093 8.601756 13.554553 9.808966 44 H 3.044473 4.662466 4.599493 9.534976 5.743869 45 H 2.632094 3.930158 3.455483 7.854053 4.314693 46 H 2.745148 4.782144 4.140268 8.473075 5.014237 47 H 2.699052 4.526407 4.395800 9.382508 5.560962 48 H 3.427902 5.713557 5.374890 10.150488 6.474976 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053638 8.998999 7.884249 6.673719 27 C 8.706284 9.618481 9.368543 8.137976 7.045784 28 C 10.083280 10.999952 10.732045 9.483128 8.411861 29 C 10.820291 11.833703 11.693544 10.504167 9.355614 30 C 10.279737 11.387013 11.407196 10.315783 9.085068 31 C 8.923795 10.050475 10.126108 9.084352 7.825463 32 H 8.968618 9.532344 9.245840 8.346879 7.705915 33 H 8.977999 10.028286 10.214264 9.379821 8.252083 34 H 5.148621 6.027089 5.843526 4.702637 3.516905 35 H 6.802562 8.064264 8.377794 7.511425 6.139609 36 H 2.909713 4.235067 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285880 9.086433 8.704391 7.417406 6.422624 42 H 11.894838 12.899583 12.733649 11.524863 10.396039 43 H 10.990778 12.148259 12.253183 11.211716 9.951168 44 H 6.708166 7.877772 8.206327 7.444949 6.197139 45 H 5.311056 6.356365 6.568001 5.796223 4.630498 46 H 6.362425 7.338243 7.212578 6.061878 4.842162 47 H 6.749068 7.894656 8.044995 7.085665 5.785064 48 H 7.780551 8.868221 8.852710 7.736800 6.467258 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137108 5.136014 5.710443 6.256629 6.252313 33 H 3.395671 4.310116 4.740018 4.451048 3.559725 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234967 8.256366 9.528704 9.938640 9.113833 37 H 8.326463 9.154187 10.513574 11.136010 10.473276 38 H 10.034374 10.646046 12.028433 12.830136 12.335312 39 H 8.099980 8.171431 9.468235 10.583387 10.535056 40 H 5.844670 6.096443 7.444645 8.443673 8.269330 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237496 4.263852 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360040 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933276 4.152841 0.000000 34 H 4.416138 5.390222 5.247607 0.000000 35 H 2.804533 7.004060 4.398963 3.488094 0.000000 36 H 7.763944 9.350297 8.015646 5.249470 5.199871 37 H 9.099226 9.418056 9.050817 5.696307 6.829034 38 H 10.984215 10.354188 10.832743 7.057177 8.936680 39 H 9.376415 8.350444 9.752176 4.963175 8.037912 40 H 7.066488 7.169737 7.724077 2.689770 5.584949 41 H 3.358345 5.063920 5.009583 3.154517 4.414017 42 H 3.376745 6.939961 5.224843 6.904383 5.947381 43 H 2.129402 6.930852 3.786207 6.532395 4.530778 44 H 2.972311 5.153516 2.540637 3.533882 2.451021 45 H 4.130950 4.682950 3.704674 2.395966 3.255694 46 H 4.353309 7.438578 6.392976 2.552155 3.054041 47 H 4.500931 8.579361 6.691776 3.836276 2.508405 48 H 3.199534 7.594379 5.775816 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175461 8.844527 10.137692 7.346906 5.421270 42 H 10.993849 12.214005 13.900792 11.565360 9.465182 43 H 9.610826 11.099779 13.062893 11.484726 9.181668 44 H 5.522416 6.720073 8.685353 7.982299 5.776401 45 H 4.826706 5.504170 7.207123 6.317703 4.271479 46 H 5.799770 6.801714 8.358191 6.287611 3.971261 47 H 5.429593 6.936219 8.818145 7.500465 5.133925 48 H 6.718155 8.072203 9.856832 7.990628 5.625334 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371168 6.436791 6.187902 4.651743 4.332315 47 H 4.719872 6.816330 6.074716 4.766471 4.906618 48 H 3.315581 5.103891 4.705188 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841271751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442740949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000003 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000126 0.000005908 0.000002303 2 9 0.000002966 0.000004404 0.000002065 3 9 -0.000002883 -0.000002579 -0.000001346 4 8 -0.000001123 -0.000001401 -0.000000675 5 7 0.000004855 -0.000001295 0.000000027 6 7 0.000004795 -0.000003850 -0.000000929 7 7 0.000007608 -0.000003201 -0.000000378 8 7 -0.000001508 0.000001301 0.000000387 9 7 -0.000003663 -0.000007648 -0.000003372 10 6 0.000006450 -0.000004890 -0.000001167 11 6 0.000006637 -0.000000957 0.000000371 12 6 0.000003220 0.000000570 0.000000605 13 6 0.000000279 0.000000831 0.000000341 14 6 -0.000001181 0.000003255 0.000001138 15 6 -0.000004201 0.000003463 0.000000865 16 6 -0.000000950 0.000003299 0.000001157 17 6 -0.000000178 0.000004187 0.000001615 18 6 -0.000001115 0.000001790 0.000000603 19 6 -0.000003331 -0.000005968 -0.000002800 20 6 -0.000001676 -0.000000186 -0.000000305 21 6 -0.000000822 0.000000018 -0.000000083 22 6 -0.000001338 -0.000001880 -0.000000895 23 6 -0.000002731 -0.000004051 -0.000001879 24 6 -0.000003529 -0.000004322 -0.000002066 25 6 -0.000002987 -0.000002412 -0.000001260 26 6 0.000000110 0.000000863 0.000000342 27 6 -0.000001360 -0.000000923 -0.000000511 28 6 -0.000001478 -0.000000805 -0.000000495 29 6 -0.000000119 0.000000981 0.000000378 30 6 0.000001374 0.000002762 0.000001250 31 6 0.000001502 0.000002639 0.000001207 32 1 0.000006805 -0.000006929 -0.000001925 33 1 0.000007093 0.000000889 0.000001172 34 1 -0.000001373 -0.000001218 -0.000000639 35 1 -0.000000136 0.000004904 0.000001905 36 1 0.000000160 0.000005065 0.000001999 37 1 0.000000206 0.000001700 0.000000688 38 1 -0.000000748 -0.000001666 -0.000000760 39 1 -0.000004565 -0.000006004 -0.000002871 40 1 -0.000003618 -0.000002594 -0.000001434 41 1 -0.000002403 -0.000002383 -0.000001206 42 1 -0.000000257 0.000001002 0.000000370 43 1 0.000002450 0.000004236 0.000001935 44 1 0.000004231 0.000002418 0.000001434 45 1 0.000003251 0.000000092 0.000000401 46 1 -0.000005247 0.000001810 0.000000103 47 1 -0.000005185 0.000005194 0.000001435 48 1 -0.000004414 0.000003582 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007648 RMS 0.000002882 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 0.000000017 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= -4.50D-11 DEPred=-1.73D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00219 0.00235 0.00301 0.00352 0.00700 Eigenvalues --- 0.00894 0.01144 0.01371 0.01687 0.01766 Eigenvalues --- 0.01810 0.01889 0.01953 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02242 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02292 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02551 Eigenvalues --- 0.02604 0.02667 0.03403 0.03889 0.04719 Eigenvalues --- 0.04885 0.04993 0.05450 0.05459 0.05597 Eigenvalues --- 0.05698 0.05959 0.05990 0.06615 0.06944 Eigenvalues --- 0.07598 0.08419 0.08493 0.09618 0.12779 Eigenvalues --- 0.14855 0.15587 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16027 Eigenvalues --- 0.16041 0.16083 0.16198 0.16530 0.17160 Eigenvalues --- 0.19201 0.19595 0.21218 0.22058 0.22257 Eigenvalues --- 0.22909 0.22955 0.23139 0.23653 0.24111 Eigenvalues --- 0.24284 0.24678 0.24970 0.25000 0.25052 Eigenvalues --- 0.25278 0.25719 0.25881 0.26586 0.26710 Eigenvalues --- 0.29504 0.30097 0.30469 0.31174 0.32565 Eigenvalues --- 0.33806 0.34751 0.34950 0.34991 0.35063 Eigenvalues --- 0.35093 0.35233 0.35476 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36176 Eigenvalues --- 0.36428 0.36500 0.36782 0.37517 0.38987 Eigenvalues --- 0.39351 0.40588 0.41535 0.42552 0.42963 Eigenvalues --- 0.43299 0.43989 0.46142 0.46219 0.47077 Eigenvalues --- 0.47189 0.47373 0.47627 0.48004 0.48368 Eigenvalues --- 0.48850 0.49692 0.50880 0.52220 0.53033 Eigenvalues --- 0.53633 0.53819 0.54697 0.55850 0.60400 Eigenvalues --- 0.63742 0.68731 1.29409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.34250259D-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= 2.18561578D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 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3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.480786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103432 6.707364 2 9 0 -1.697008 11.031332 3.033309 3 9 0 2.321694 9.168305 -0.073669 4 8 0 1.177108 8.315092 4.493238 5 7 0 1.079489 11.286958 4.980480 6 7 0 2.365762 11.070363 5.323376 7 7 0 2.157514 13.025860 4.211454 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577537 4.015292 12.028152 10 6 0 2.968067 12.140465 4.841997 11 6 0 0.976234 12.449070 4.316285 12 6 0 0.046926 10.313923 5.241098 13 6 0 0.063434 9.133614 4.239871 14 6 0 -1.258351 8.319582 4.396128 15 6 0 -1.263070 7.089961 3.487266 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170576 7.374889 8.072489 18 6 0 -0.877304 7.027781 7.795509 19 6 0 2.820980 4.525285 11.312737 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209762 6.269767 10.078399 22 6 0 0.686067 5.658930 10.933821 23 6 0 1.889903 5.153168 10.432328 24 6 0 2.181769 5.265505 9.070252 25 6 0 1.275996 5.876088 8.223175 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221578 9.170875 1.995449 28 6 0 1.318259 9.627104 0.694060 29 6 0 0.425110 10.532913 0.153628 30 6 0 -0.603146 11.000357 0.960305 31 6 0 -0.697122 10.542546 2.259202 32 1 0 4.028924 12.289715 4.956926 33 1 0 0.036000 12.825306 3.949061 34 1 0 0.990444 7.853043 5.328561 35 1 0 -2.085186 8.975595 4.125574 36 1 0 -2.727369 7.232356 8.982259 37 1 0 -1.128297 6.670787 10.482295 38 1 0 0.463887 5.576440 11.987647 39 1 0 3.111330 4.873583 8.683839 40 1 0 1.495430 5.957807 7.169226 41 1 0 1.937473 8.463538 2.382139 42 1 0 0.535753 10.864235 -0.867928 43 1 0 -1.327374 11.713803 0.596285 44 1 0 -0.907540 10.831620 5.209929 45 1 0 0.199402 9.921305 6.243553 46 1 0 -0.412926 6.452162 3.721837 47 1 0 -2.178822 6.518867 3.627762 48 1 0 -1.198168 7.387796 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382811 3.400846 5.619269 3.013125 0.000000 6 N 6.202789 4.663907 5.722575 3.113446 1.348698 7 N 7.487686 4.497055 5.768012 4.819952 2.185708 8 N 2.551088 5.225527 7.390170 2.792945 4.523886 9 N 9.328285 12.567929 13.213053 9.001404 10.430103 10 C 7.364979 5.124885 5.780597 4.238237 2.077108 11 C 6.296651 3.286674 5.643170 4.142636 1.342506 12 C 3.966912 2.903500 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752929 3.991088 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301387 17 C 1.711817 6.243971 9.474003 4.990192 5.952119 18 C 2.538353 6.275260 8.760103 4.096679 5.467542 19 C 8.171468 11.458175 12.306794 7.973112 9.426053 20 C 3.975386 7.547050 9.487651 4.770102 6.243076 21 C 4.688072 8.632363 10.856992 6.107437 7.267953 22 C 6.059509 9.846819 11.668584 6.984084 8.201936 23 C 6.748947 10.107632 11.255388 6.765991 8.246380 24 C 6.284004 9.205127 9.942974 5.590920 7.362007 25 C 4.971930 7.896202 8.987202 4.457684 6.311196 26 C 5.204318 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367518 31 C 5.531719 1.355701 4.055129 3.669497 3.334045 32 H 8.284694 6.170099 6.161551 4.913806 3.115324 33 H 6.208074 2.657115 5.897492 4.684046 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452659 35 H 2.845102 2.360038 6.090268 3.348731 4.011039 36 H 2.442264 7.133293 10.547548 6.047195 6.851729 37 H 4.410330 8.650154 11.382812 6.624759 7.513542 38 H 6.752841 10.705395 12.721175 8.010934 9.060318 39 H 7.106807 9.641912 9.785812 5.757286 7.679493 40 H 4.915324 7.282728 7.965522 3.580368 5.776112 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270603 2.557632 4.499343 5.745425 5.019597 44 H 3.696743 2.323966 6.411784 3.345492 2.051405 45 H 3.625287 3.890269 6.706596 2.568937 2.057891 46 H 4.223618 4.805386 5.409385 2.567834 5.214090 47 H 3.538186 4.576883 6.401153 3.903554 5.931368 48 H 4.648470 3.724714 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688512 0.000000 9 N 9.807979 12.012809 7.606751 0.000000 10 C 1.318946 1.355915 6.152884 10.864195 0.000000 11 C 2.201330 1.318749 5.760659 11.720422 2.083028 12 C 2.440485 3.587388 3.289173 9.909696 3.468228 13 C 3.197764 4.419905 2.953630 9.960094 4.223814 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690633 6.889103 3.133009 10.287458 6.726470 16 C 4.972331 6.463628 1.301575 8.865604 6.189588 17 C 6.464712 8.097742 2.300820 7.744351 7.717024 18 C 5.742071 7.617908 1.376355 6.843681 7.046251 19 C 8.883563 11.096314 6.464995 1.159436 9.994152 20 C 6.221874 8.289714 2.455755 5.377741 7.517190 21 C 7.231132 9.255800 3.729670 4.819526 8.484315 22 C 7.973837 10.081024 4.867851 3.501386 9.183036 23 C 7.832051 10.037439 5.070809 2.586412 9.013133 24 C 6.911534 9.155961 4.228662 3.501481 8.109346 25 C 6.047885 8.245618 2.849227 4.820530 7.316959 26 C 3.619715 4.165592 4.409663 11.309559 4.257385 27 C 3.999038 4.543959 5.166956 11.523268 4.468951 28 C 4.960930 4.962656 6.509670 12.847506 5.122912 29 C 5.548088 5.067737 7.178359 13.907606 5.570606 30 C 5.277850 4.721639 6.658255 13.739232 5.396382 31 C 4.364518 4.257592 5.336225 12.502406 4.760020 32 H 2.094568 2.144718 6.883995 10.893671 1.077452 33 H 3.224338 2.147066 6.088768 12.467179 3.140598 34 H 3.498952 5.419226 1.960036 8.142844 4.746549 35 H 5.062975 5.866219 3.314876 10.914292 6.005417 36 H 7.352394 8.954739 3.340584 7.705764 8.583082 37 H 7.627526 9.513514 4.076027 5.620161 8.860617 38 H 8.843801 10.900982 5.825753 3.483337 10.020861 39 H 7.088629 9.347279 4.861748 3.484027 8.221183 40 H 5.504804 7.690524 2.492039 5.631846 6.768303 41 H 3.953460 4.920325 4.918827 10.748129 4.542337 42 H 6.459386 5.753508 8.246826 14.915407 6.336257 43 H 6.033130 5.189931 7.413490 14.629177 6.054661 44 H 3.283956 3.899512 3.763502 10.633269 4.107162 45 H 2.619193 4.195461 2.695977 8.930531 3.815041 46 H 5.622615 7.075336 2.924495 9.531894 6.711383 47 H 6.651651 7.841267 3.442858 10.486664 7.717979 48 H 5.879073 6.795460 4.132714 11.228077 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053991 4.644568 4.772094 3.903874 4.682843 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730321 8.835638 8.880664 8.881278 9.192117 20 C 7.544534 5.242680 5.249535 4.912653 5.438131 21 C 8.531842 6.310354 6.508814 6.131026 6.724969 22 C 9.485884 7.381366 7.567699 7.321288 7.829315 23 C 9.564045 7.548432 7.584620 7.508221 7.869326 24 C 8.698111 6.686292 6.540810 6.558144 6.809206 25 C 7.652303 5.486144 5.286633 5.199986 5.509008 26 C 3.290235 2.527701 1.516850 2.516212 3.004205 27 C 4.024056 3.636015 2.525889 3.554997 3.567800 28 C 4.604452 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563235 33 H 1.077240 2.824274 3.703230 4.709221 5.898730 34 H 4.706205 2.637007 1.919494 2.478743 3.008486 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918465 5.584716 5.821821 4.936868 5.688531 37 H 8.708460 6.490279 6.815687 6.306890 7.008872 38 H 10.312388 8.254303 8.534746 8.253610 8.805089 39 H 9.001231 7.130241 6.869235 7.025203 7.145073 40 H 7.109524 4.979116 4.551647 4.566329 4.737924 41 H 4.533141 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153210 5.413662 6.115910 6.037269 43 H 4.436848 5.042088 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257516 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071488 8.466738 7.874488 11.876153 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829316 8.135356 7.910534 12.681642 9.046930 31 C 4.500260 6.782288 6.560239 11.425890 7.714578 32 H 7.059796 8.502708 7.734118 10.106524 8.040416 33 H 5.473840 7.181830 7.017164 11.439850 8.010375 34 H 2.469333 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971500 9.579679 13.920242 10.585969 43 H 6.474827 8.685090 8.601755 13.554555 9.808966 44 H 3.044471 4.662456 4.599492 9.534987 5.743873 45 H 2.632092 3.930145 3.455481 7.854065 4.314696 46 H 2.745148 4.782148 4.140265 8.473061 5.014230 47 H 2.699053 4.526416 4.395800 9.382496 5.560957 48 H 3.427902 5.713561 5.374888 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.998999 7.884256 6.673726 27 C 8.706276 9.618473 9.368541 8.137980 7.045790 28 C 10.083272 10.999945 10.732043 9.483132 8.411865 29 C 10.820284 11.833697 11.693543 10.504172 9.355619 30 C 10.279731 11.387008 11.407197 10.315790 9.085075 31 C 8.923789 10.050470 10.126109 9.084360 7.825471 32 H 8.968596 9.532328 9.245850 8.346913 7.705946 33 H 8.977988 10.028280 10.214275 9.379846 8.252107 34 H 5.148613 6.027082 5.843525 4.702644 3.516913 35 H 6.802561 8.064263 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086425 8.704387 7.417409 6.422628 42 H 11.894831 12.899577 12.733648 11.524868 10.396043 43 H 10.990772 12.148255 12.253185 11.211724 9.951176 44 H 6.708158 7.877769 8.206336 7.444969 6.197158 45 H 5.311044 6.356359 6.568011 5.796248 4.630523 46 H 6.362423 7.338237 7.212565 6.061860 4.842144 47 H 6.749071 7.894655 8.044985 7.085646 5.785045 48 H 7.780549 8.868216 8.852700 7.736786 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136019 5.710449 6.256636 6.252319 33 H 3.395667 4.310111 4.740012 4.451043 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256364 9.528702 9.938638 9.113830 37 H 8.326450 9.154174 10.513562 11.135998 10.473263 38 H 10.034364 10.646036 12.028422 12.830126 12.335303 39 H 8.099993 8.171441 9.468243 10.583397 10.535069 40 H 5.844685 6.096456 7.444656 8.443684 8.269343 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360041 3.611567 4.716427 5.485157 5.324314 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038786 3.795161 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715403 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390225 5.247607 0.000000 35 H 2.804532 7.004061 4.398961 3.488094 0.000000 36 H 7.763939 9.350277 8.015633 5.249466 5.199872 37 H 9.099213 9.418013 9.050791 5.696294 6.829031 38 H 10.984207 10.354158 10.832729 7.057167 8.936678 39 H 9.376429 8.350501 9.752214 4.963187 8.037914 40 H 7.066503 7.169792 7.724115 2.689792 5.584951 41 H 3.358345 5.063924 5.009578 3.154516 4.414017 42 H 3.376744 6.939968 5.224838 6.904383 5.947381 43 H 2.129402 6.930858 3.786203 6.532395 4.530777 44 H 2.972311 5.153516 2.540638 3.533884 2.451021 45 H 4.130950 4.682949 3.704674 2.395969 3.255694 46 H 4.353310 7.438581 6.392975 2.552152 3.054041 47 H 4.500931 8.579363 6.691774 3.836273 2.508405 48 H 3.199534 7.594382 5.775813 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844514 10.137681 7.346914 5.421282 42 H 10.993847 12.213992 13.900782 11.565369 9.465192 43 H 9.610822 11.099767 13.062885 11.484739 9.181681 44 H 5.522404 6.720052 8.685343 7.982328 5.776432 45 H 4.826691 5.504142 7.207109 6.317739 4.271520 46 H 5.799775 6.801716 8.358188 6.287587 3.971234 47 H 5.429604 6.936231 8.818149 7.500439 5.133896 48 H 6.718161 8.072206 9.856830 7.990610 5.625316 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371171 6.436794 6.187904 4.651742 4.332315 47 H 4.719873 6.816331 6.074716 4.766471 4.906617 48 H 3.315582 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841938278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443407461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000005885 0.000002347 2 9 0.000002976 0.000004408 0.000002068 3 9 -0.000002910 -0.000002574 -0.000001329 4 8 -0.000001066 -0.000001406 -0.000000697 5 7 0.000004989 -0.000001337 0.000000099 6 7 0.000004697 -0.000003816 -0.000001001 7 7 0.000007748 -0.000003155 -0.000000382 8 7 -0.000001532 0.000001378 0.000000288 9 7 -0.000003694 -0.000007623 -0.000003397 10 6 0.000006384 -0.000004906 -0.000001161 11 6 0.000006585 -0.000001059 0.000000405 12 6 0.000003281 0.000000626 0.000000604 13 6 0.000000144 0.000000758 0.000000355 14 6 -0.000001157 0.000003293 0.000001119 15 6 -0.000004202 0.000003484 0.000000889 16 6 -0.000000791 0.000003213 0.000001269 17 6 -0.000000328 0.000004207 0.000001623 18 6 -0.000001085 0.000001835 0.000000474 19 6 -0.000003382 -0.000005923 -0.000002857 20 6 -0.000001623 -0.000000231 -0.000000264 21 6 -0.000000883 0.000000010 -0.000000027 22 6 -0.000001300 -0.000001931 -0.000000929 23 6 -0.000002621 -0.000004112 -0.000001857 24 6 -0.000003528 -0.000004302 -0.000001959 25 6 -0.000002938 -0.000002403 -0.000001296 26 6 0.000000195 0.000000797 0.000000386 27 6 -0.000001301 -0.000000958 -0.000000553 28 6 -0.000001454 -0.000000828 -0.000000489 29 6 -0.000000100 0.000000972 0.000000373 30 6 0.000001370 0.000002791 0.000001207 31 6 0.000001361 0.000002747 0.000001205 32 1 0.000006804 -0.000006931 -0.000001937 33 1 0.000007041 0.000000945 0.000001159 34 1 -0.000001391 -0.000001232 -0.000000615 35 1 -0.000000140 0.000004912 0.000001897 36 1 0.000000153 0.000005068 0.000002002 37 1 0.000000195 0.000001657 0.000000678 38 1 -0.000000778 -0.000001688 -0.000000750 39 1 -0.000004564 -0.000005962 -0.000002874 40 1 -0.000003611 -0.000002561 -0.000001427 41 1 -0.000002420 -0.000002379 -0.000001210 42 1 -0.000000259 0.000001006 0.000000364 43 1 0.000002462 0.000004231 0.000001945 44 1 0.000004192 0.000002430 0.000001428 45 1 0.000003247 0.000000079 0.000000404 46 1 -0.000005239 0.000001808 0.000000106 47 1 -0.000005191 0.000005192 0.000001436 48 1 -0.000004415 0.000003588 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007748 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000045 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 DE= 1.50D-11 DEPred=-3.48D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00236 0.00334 0.00401 0.00696 Eigenvalues --- 0.00894 0.01149 0.01379 0.01687 0.01768 Eigenvalues --- 0.01810 0.01891 0.01953 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02554 Eigenvalues --- 0.02605 0.02667 0.03403 0.03895 0.04719 Eigenvalues --- 0.04895 0.04983 0.05451 0.05464 0.05598 Eigenvalues --- 0.05698 0.05960 0.05986 0.06609 0.06962 Eigenvalues --- 0.07608 0.08424 0.08483 0.09624 0.12780 Eigenvalues --- 0.14864 0.15598 0.15899 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16027 Eigenvalues --- 0.16042 0.16085 0.16198 0.16527 0.17152 Eigenvalues --- 0.19189 0.19608 0.21216 0.22057 0.22263 Eigenvalues --- 0.22920 0.22953 0.23126 0.23653 0.24114 Eigenvalues --- 0.24277 0.24676 0.24971 0.25000 0.25043 Eigenvalues --- 0.25274 0.25714 0.25880 0.26589 0.26747 Eigenvalues --- 0.29535 0.30095 0.30485 0.31173 0.32575 Eigenvalues --- 0.33808 0.34748 0.34952 0.34992 0.35062 Eigenvalues --- 0.35098 0.35243 0.35481 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36044 0.36073 0.36178 Eigenvalues --- 0.36428 0.36501 0.36789 0.37536 0.38990 Eigenvalues --- 0.39255 0.40610 0.41554 0.42535 0.42961 Eigenvalues --- 0.43319 0.44004 0.46144 0.46219 0.47090 Eigenvalues --- 0.47186 0.47374 0.47626 0.48009 0.48368 Eigenvalues --- 0.48849 0.49720 0.50891 0.52235 0.53013 Eigenvalues --- 0.53616 0.53820 0.54701 0.55827 0.60398 Eigenvalues --- 0.63765 0.68704 1.29411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.97544937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72102589D-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 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 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0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00002 0.00002 -1.34610 D15 2.79844 0.00000 0.00000 0.00002 0.00002 2.79847 D16 0.75155 0.00000 0.00000 0.00002 0.00002 0.75157 D17 1.70920 0.00000 0.00000 0.00002 0.00002 1.70921 D18 -0.42943 0.00000 0.00000 0.00002 0.00002 -0.42941 D19 -2.47632 -0.00000 0.00000 0.00002 0.00002 -2.47630 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13863 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 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0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000051 0.000004 NO Predicted change in Energy=-2.825208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902702 8.103384 6.707349 2 9 0 -1.696990 11.031354 3.033332 3 9 0 2.321664 9.168292 -0.073687 4 8 0 1.177100 8.315067 4.493222 5 7 0 1.079519 11.286938 4.980474 6 7 0 2.365798 11.070322 5.323331 7 7 0 2.157544 13.025841 4.211447 8 7 0 -0.480710 7.326363 6.511801 9 7 0 3.577550 4.015355 12.028182 10 6 0 2.968103 12.140425 4.841953 11 6 0 0.976260 12.449063 4.316300 12 6 0 0.046951 10.313912 5.241102 13 6 0 0.063436 9.133606 4.239869 14 6 0 -1.258358 8.319591 4.396132 15 6 0 -1.263100 7.089976 3.487260 16 6 0 -1.428191 7.895641 5.824562 17 6 0 -2.170598 7.374842 8.072474 18 6 0 -0.877313 7.027767 7.795506 19 6 0 2.820989 4.525334 11.312761 20 6 0 0.069018 6.385150 8.712404 21 6 0 -0.209804 6.269703 10.078389 22 6 0 0.686029 5.658881 10.933818 23 6 0 1.889908 5.153199 10.432345 24 6 0 2.181811 5.265600 9.070282 25 6 0 1.276032 5.876166 8.223198 26 6 0 0.193141 9.629451 2.812232 27 6 0 1.221563 9.170865 1.995439 28 6 0 1.318241 9.627100 0.694052 29 6 0 0.425100 10.532924 0.153632 30 6 0 -0.603144 11.000378 0.960320 31 6 0 -0.697117 10.542560 2.259214 32 1 0 4.028966 12.289659 4.956855 33 1 0 0.036021 12.825318 3.949109 34 1 0 0.990441 7.853028 5.328552 35 1 0 -2.085187 8.975616 4.125588 36 1 0 -2.727398 7.232288 8.982235 37 1 0 -1.128374 6.670658 10.482271 38 1 0 0.463820 5.576340 11.987633 39 1 0 3.111403 4.873741 8.683884 40 1 0 1.495497 5.957933 7.169260 41 1 0 1.937451 8.463515 2.382119 42 1 0 0.535739 10.864251 -0.867923 43 1 0 -1.327365 11.713835 0.596309 44 1 0 -0.907510 10.831617 5.209946 45 1 0 0.199434 9.921289 6.243554 46 1 0 -0.412960 6.452167 3.721816 47 1 0 -2.178857 6.518891 3.627762 48 1 0 -1.198208 7.387819 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850273 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646714 4.215435 4.784839 0.000000 5 N 5.382862 3.400836 5.619264 3.013131 0.000000 6 N 6.202847 4.663889 5.722540 3.113440 1.348698 7 N 7.487736 4.497039 5.768015 4.819965 2.185708 8 N 2.551088 5.225518 7.390173 2.792943 4.523874 9 N 9.328286 12.567909 13.213071 9.001405 10.430066 10 C 7.365036 5.124865 5.780569 4.238239 2.077108 11 C 6.296696 3.286666 5.643187 4.142652 1.342506 12 C 3.966959 2.903498 5.893535 2.414942 1.442534 13 C 3.993468 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066477 5.789312 2.437396 3.822600 15 C 3.752901 3.991086 5.463540 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301394 17 C 1.711817 6.243984 9.474007 4.990205 5.952161 18 C 2.538354 6.275259 8.760109 4.096686 5.467553 19 C 8.171469 11.458157 12.306810 7.973114 9.426021 20 C 3.975386 7.547043 9.487661 4.770107 6.243072 21 C 4.688070 8.632374 10.857017 6.107463 7.267995 22 C 6.059507 9.846823 11.668609 6.984107 8.201962 23 C 6.748948 10.107617 11.255403 6.765994 8.246356 24 C 6.284007 9.205095 9.942975 5.590900 7.361936 25 C 4.971933 7.896172 8.987199 4.457661 6.311128 26 C 5.204331 2.363643 3.615496 2.349790 2.869530 27 C 6.352257 3.613391 2.343398 2.640698 3.661745 28 C 7.503187 4.066421 1.344167 4.021821 4.602767 29 C 7.741327 3.611699 2.347519 4.931170 4.929016 30 C 6.834390 2.344108 3.602805 4.781377 4.367506 31 C 5.531735 1.355701 4.055130 3.669497 3.334035 32 H 8.284753 6.170076 6.161507 4.913804 3.115324 33 H 6.208111 2.657119 5.897533 4.684067 2.125844 34 H 4.137671 4.753113 5.717191 0.972676 3.452656 35 H 2.845103 2.360038 6.090268 3.348730 4.011035 36 H 2.442263 7.133308 10.547553 6.047210 6.851781 37 H 4.410327 8.650184 11.382846 6.624801 7.513628 38 H 6.752838 10.705409 12.721209 8.010966 9.060370 39 H 7.106811 9.641866 9.785802 5.757248 7.679382 40 H 4.915331 7.282683 7.965503 3.580311 5.775995 41 H 6.501107 4.497448 2.583663 2.248761 3.931821 42 H 8.765273 4.498088 2.587781 5.970893 5.888811 43 H 7.270616 2.557633 4.499343 5.745425 5.019585 44 H 3.696790 2.323967 6.411786 3.345492 2.051405 45 H 3.625346 3.890269 6.706594 2.568938 2.057892 46 H 4.223594 4.805382 5.409376 2.567831 5.214089 47 H 3.538139 4.576884 6.401151 3.903552 5.931367 48 H 4.648443 3.724709 4.678648 3.272336 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688502 0.000000 9 N 9.807952 12.012769 7.606754 0.000000 10 C 1.318946 1.355915 6.152877 10.864165 0.000000 11 C 2.201330 1.318749 5.760645 11.720378 2.083028 12 C 2.440485 3.587388 3.289156 9.909662 3.468228 13 C 3.197754 4.419909 2.953624 9.960086 4.223809 14 C 4.643352 5.818185 2.463188 10.008029 5.714937 15 C 5.690624 6.889103 3.133028 10.287495 6.726463 16 C 4.972342 6.463635 1.301575 8.865606 6.189597 17 C 6.464769 8.097785 2.300819 7.744352 7.717078 18 C 5.742096 7.617921 1.376355 6.843682 7.046274 19 C 8.883543 11.096280 6.464997 1.159436 9.994129 20 C 6.221885 8.289712 2.455756 5.377742 7.517199 21 C 7.231200 9.255849 3.729674 4.819526 8.484382 22 C 7.973887 10.081057 4.867854 3.501386 9.183088 23 C 7.832039 10.037414 5.070811 2.586411 9.013119 24 C 6.911461 9.155884 4.228662 3.501481 8.109269 25 C 6.047815 8.245547 2.849226 4.820530 7.316889 26 C 3.619691 4.165590 4.409660 11.309555 4.257367 27 C 3.999009 4.543962 5.166957 11.523276 4.468929 28 C 4.960896 4.962654 6.509671 12.847516 5.122883 29 C 5.548053 5.067727 7.178359 13.907609 5.570572 30 C 5.277819 4.721623 6.658252 13.739226 5.396349 31 C 4.364492 4.257580 5.336221 12.502396 4.759995 32 H 2.094568 2.144718 6.883991 10.893647 1.077452 33 H 3.224338 2.147066 6.088752 12.467129 3.140598 34 H 3.498944 5.419229 1.960035 8.142844 4.746546 35 H 5.062968 5.866213 3.314875 10.914292 6.005409 36 H 7.352464 8.954793 3.340584 7.705766 8.583151 37 H 7.627643 9.513613 4.076033 5.620160 8.860737 38 H 8.843883 10.901047 5.825757 3.483337 10.020947 39 H 7.088502 9.347153 4.861746 3.484027 8.221051 40 H 5.504670 7.690402 2.492036 5.631845 6.768170 41 H 3.953435 4.920335 4.918830 10.748143 4.542322 42 H 6.459349 5.753496 8.246826 14.915411 6.336220 43 H 6.033100 5.189910 7.413487 14.629166 6.054627 44 H 3.283958 3.899510 3.763481 10.633228 4.107162 45 H 2.619202 4.195461 2.695958 8.930490 3.815047 46 H 5.622606 7.075338 2.924522 9.531943 6.711376 47 H 6.651644 7.841266 3.442877 10.486705 7.717973 48 H 5.879059 6.795459 4.132731 11.228117 6.760456 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439673 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867014 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892145 2.503749 1.499663 2.477767 17 C 7.054025 4.644601 4.772108 3.903873 4.682829 18 C 6.703063 4.263565 4.238174 3.656467 4.325932 19 C 10.730282 8.835607 8.880657 8.881284 9.192151 20 C 7.544525 5.242670 5.249534 4.912657 5.438148 21 C 8.531876 6.310380 6.508834 6.131032 6.724973 22 C 9.485902 7.381378 7.567713 7.321295 7.829327 23 C 9.564015 7.548407 7.584615 7.508227 7.869356 24 C 8.698036 6.686232 6.540785 6.558148 6.809251 25 C 7.652234 5.486084 5.286607 5.199989 5.509050 26 C 3.290244 2.527700 1.516850 2.516211 3.004203 27 C 4.024072 3.636014 2.525889 3.554996 3.567797 28 C 4.604466 4.771117 3.793533 4.696151 4.571906 29 C 4.615536 5.106204 4.334308 5.072640 5.081042 30 C 3.981936 4.383943 3.832050 4.406895 4.702362 31 C 3.265968 3.081813 2.546878 3.134166 3.707933 32 H 3.123256 4.454303 5.118610 6.635634 7.563224 33 H 1.077241 2.824275 3.703246 4.709227 5.898742 34 H 4.706208 2.637000 1.919492 2.478747 3.008497 35 H 4.633968 2.753437 2.157452 1.089591 2.153816 36 H 7.918508 5.584755 5.821838 4.936866 5.688512 37 H 8.708538 6.490342 6.815725 6.306898 7.008863 38 H 10.312432 8.254335 8.534769 8.253618 8.805095 39 H 9.001118 7.130153 6.869194 7.025206 7.145130 40 H 7.109412 4.979018 4.551596 4.566331 4.737985 41 H 4.533160 3.895092 2.722534 3.780232 3.653966 42 H 5.438920 6.153208 5.413662 6.115909 6.037266 43 H 4.436844 5.042086 4.676264 5.095519 5.453604 44 H 2.638811 1.086271 2.183352 2.663769 4.134485 45 H 3.272217 1.087342 2.157242 2.846676 4.213371 46 H 6.184343 4.175263 2.772263 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753469 2.446477 2.417718 25 C 4.140598 3.761383 2.479113 3.709048 1.398310 26 C 3.835224 6.191984 5.722557 10.257514 6.734459 27 C 4.827999 7.187684 6.529849 10.533356 7.362485 28 C 6.071488 8.466745 7.874493 11.876163 8.738694 29 C 6.522990 8.911744 8.507682 12.897968 9.517532 30 C 5.829318 8.135365 7.910536 12.681637 9.046930 31 C 4.500261 6.782298 6.560242 11.425882 7.714576 32 H 7.059806 8.502770 7.734146 10.106507 8.040433 33 H 5.473843 7.181851 7.017161 11.439805 8.010358 34 H 2.469337 4.213067 3.202409 7.087679 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718314 2.721996 4.570513 2.155850 38 H 6.851446 5.050073 4.634566 2.667642 3.396640 39 H 6.157558 5.876127 4.619405 2.667718 3.397246 40 H 3.756444 4.032824 2.677117 4.580161 2.144447 41 H 4.847725 7.102212 6.268096 9.800320 6.919766 42 H 7.580172 9.971505 9.579683 13.920247 10.585974 43 H 6.474828 8.685099 8.601757 13.554546 9.808964 44 H 3.044473 4.662483 4.599490 9.534949 5.743857 45 H 2.632103 3.930190 3.455490 7.854027 4.314685 46 H 2.745151 4.782138 4.140277 8.473108 5.014257 47 H 2.699050 4.526387 4.395801 9.382534 5.560973 48 H 3.427901 5.713548 5.374894 10.150514 6.474989 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015442 9.053647 8.998998 7.884238 6.673706 27 C 8.706299 9.618495 9.368548 8.137971 7.045778 28 C 10.083294 10.999966 10.732052 9.483125 8.411856 29 C 10.820303 11.833714 11.693547 10.504160 9.355606 30 C 10.279747 11.387020 11.407193 10.315771 9.085056 31 C 8.923804 10.050481 10.126103 9.084337 7.825449 32 H 8.968676 9.532393 9.245843 8.346836 7.705876 33 H 8.978006 10.028284 10.214237 9.379774 8.252040 34 H 5.148636 6.027101 5.843527 4.702626 3.516890 35 H 6.802563 8.064264 8.377793 7.511424 6.139608 36 H 2.909709 4.235065 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285897 9.086450 8.704400 7.417405 6.422620 42 H 11.894850 12.899595 12.733653 11.524858 10.396033 43 H 10.990785 12.148264 12.253179 11.211703 9.951155 44 H 6.708174 7.877771 8.206304 7.444907 6.197099 45 H 5.311075 6.356373 6.567979 5.796176 4.630450 46 H 6.362436 7.338260 7.212608 6.061920 4.842201 47 H 6.749064 7.894659 8.045018 7.085703 5.785101 48 H 7.780557 8.868232 8.852733 7.736831 6.467287 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137087 5.135988 5.710406 6.256589 6.252278 33 H 3.395694 4.310147 4.740051 4.451078 3.559747 34 H 3.181704 3.591623 4.973266 5.855020 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234976 8.256373 9.528709 9.938645 9.113840 37 H 8.326485 9.154209 10.513596 11.136030 10.473294 38 H 10.034389 10.646066 12.028452 12.830152 12.335325 39 H 8.099959 8.171418 9.468224 10.583373 10.535036 40 H 5.844644 6.096424 7.444630 8.443656 8.269309 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433324 5.668796 6.124718 5.451709 46 H 3.360035 3.611559 4.716419 5.485149 5.324307 47 H 3.995879 4.610889 5.522437 5.912921 5.448104 48 H 2.664136 3.038786 3.795161 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715372 0.000000 33 H 2.933295 4.152841 0.000000 34 H 4.416138 5.390221 5.247614 0.000000 35 H 2.804533 7.004052 4.398963 3.488096 0.000000 36 H 7.763952 9.350354 8.015661 5.249480 5.199870 37 H 9.099246 9.418149 9.050848 5.696331 6.829036 38 H 10.984227 10.354262 10.832754 7.057194 8.936681 39 H 9.376392 8.350360 9.752110 4.963153 8.037909 40 H 7.066463 7.169655 7.724015 2.689734 5.584947 41 H 3.358345 5.063899 5.009613 3.154519 4.414017 42 H 3.376744 6.939917 5.224873 6.904384 5.947381 43 H 2.129402 6.930816 3.786223 6.532395 4.530778 44 H 2.972312 5.153517 2.540631 3.533876 2.451019 45 H 4.130949 4.682957 3.704668 2.395960 3.255698 46 H 4.353305 7.438571 6.392988 2.552166 3.054041 47 H 4.500932 8.579354 6.691784 3.836283 2.508406 48 H 3.199532 7.594366 5.775830 3.651998 2.478166 36 37 38 39 40 36 H 0.000000 37 H 2.263275 0.000000 38 H 4.685985 2.449230 0.000000 39 H 6.304234 4.943563 4.291632 0.000000 40 H 4.769035 4.285874 4.942337 2.465911 0.000000 41 H 8.175467 8.844551 10.137715 7.346896 5.421252 42 H 10.993854 12.214024 13.900809 11.565348 9.465167 43 H 9.610833 11.099796 13.062904 11.484704 9.181647 44 H 5.522438 6.720102 8.685362 7.982243 5.776344 45 H 4.826743 5.504216 7.207144 6.317636 4.271405 46 H 5.799760 6.801714 8.358203 6.287662 3.971315 47 H 5.429569 6.936198 8.818140 7.500517 5.133981 48 H 6.718142 8.072200 9.856839 7.990668 5.625372 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181600 6.118473 1.767022 0.000000 46 H 3.371163 6.436786 6.187898 4.651741 4.332320 47 H 4.719871 6.816331 6.074717 4.766470 4.906623 48 H 3.315584 5.103890 4.705185 4.427657 4.777180 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840825670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442294871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 -0.000021 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1268 224. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000211 0.000005914 0.000002327 2 9 0.000002967 0.000004452 0.000002042 3 9 -0.000002844 -0.000002589 -0.000001396 4 8 -0.000001091 -0.000001381 -0.000000558 5 7 0.000004701 -0.000001190 0.000000066 6 7 0.000004882 -0.000003893 -0.000000890 7 7 0.000007554 -0.000003296 -0.000000329 8 7 -0.000001510 0.000001301 0.000000313 9 7 -0.000003728 -0.000007625 -0.000003426 10 6 0.000006478 -0.000004821 -0.000001179 11 6 0.000006715 -0.000000969 0.000000235 12 6 0.000003182 0.000000484 0.000000576 13 6 0.000000256 0.000001001 0.000000255 14 6 -0.000001162 0.000003246 0.000001182 15 6 -0.000004210 0.000003521 0.000000931 16 6 -0.000001076 0.000003254 0.000001082 17 6 -0.000000215 0.000004241 0.000001632 18 6 -0.000001148 0.000001720 0.000000693 19 6 -0.000003183 -0.000006042 -0.000002686 20 6 -0.000001692 -0.000000168 -0.000000252 21 6 -0.000000832 0.000000019 -0.000000104 22 6 -0.000001404 -0.000001816 -0.000000927 23 6 -0.000002772 -0.000004044 -0.000001840 24 6 -0.000003575 -0.000004314 -0.000002179 25 6 -0.000002945 -0.000002427 -0.000001283 26 6 0.000000128 0.000000849 0.000000283 27 6 -0.000001380 -0.000000937 -0.000000442 28 6 -0.000001532 -0.000000804 -0.000000448 29 6 -0.000000110 0.000001013 0.000000332 30 6 0.000001348 0.000002748 0.000001324 31 6 0.000001550 0.000002569 0.000001165 32 1 0.000006801 -0.000006916 -0.000001912 33 1 0.000007116 0.000000863 0.000001195 34 1 -0.000001374 -0.000001202 -0.000000724 35 1 -0.000000129 0.000004865 0.000001927 36 1 0.000000194 0.000005047 0.000002017 37 1 0.000000225 0.000001733 0.000000695 38 1 -0.000000745 -0.000001657 -0.000000734 39 1 -0.000004538 -0.000006028 -0.000002884 40 1 -0.000003622 -0.000002608 -0.000001435 41 1 -0.000002405 -0.000002359 -0.000001201 42 1 -0.000000248 0.000000999 0.000000364 43 1 0.000002436 0.000004242 0.000001935 44 1 0.000004240 0.000002414 0.000001471 45 1 0.000003313 0.000000054 0.000000384 46 1 -0.000005254 0.000001797 0.000000094 47 1 -0.000005180 0.000005190 0.000001428 48 1 -0.000004392 0.000003550 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007625 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000049 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= 6.41D-11 DEPred=-2.83D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00222 0.00241 0.00328 0.00354 0.00701 Eigenvalues --- 0.00895 0.01145 0.01374 0.01688 0.01764 Eigenvalues --- 0.01809 0.01886 0.01952 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02551 Eigenvalues --- 0.02597 0.02662 0.03403 0.03894 0.04719 Eigenvalues --- 0.04863 0.04990 0.05451 0.05452 0.05597 Eigenvalues --- 0.05697 0.05953 0.05989 0.06606 0.06910 Eigenvalues --- 0.07596 0.08425 0.08482 0.09620 0.12777 Eigenvalues --- 0.14836 0.15600 0.15896 0.15907 0.15993 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16528 0.17174 Eigenvalues --- 0.19205 0.19600 0.21223 0.22058 0.22261 Eigenvalues --- 0.22899 0.22956 0.23143 0.23653 0.24112 Eigenvalues --- 0.24292 0.24678 0.24969 0.25000 0.25049 Eigenvalues --- 0.25271 0.25715 0.25880 0.26569 0.26660 Eigenvalues --- 0.29531 0.30094 0.30455 0.31172 0.32575 Eigenvalues --- 0.33804 0.34748 0.34953 0.34991 0.35062 Eigenvalues --- 0.35101 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35989 0.36015 0.36045 0.36073 0.36178 Eigenvalues --- 0.36428 0.36500 0.36792 0.37518 0.38966 Eigenvalues --- 0.39267 0.40582 0.41574 0.42533 0.42961 Eigenvalues --- 0.43277 0.43984 0.46140 0.46213 0.47086 Eigenvalues --- 0.47183 0.47375 0.47625 0.48007 0.48369 Eigenvalues --- 0.48851 0.49726 0.50888 0.52248 0.53024 Eigenvalues --- 0.53611 0.53814 0.54700 0.55836 0.60399 Eigenvalues --- 0.63739 0.68678 1.29408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.53460772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21796034D-03 Quartic linear search produced a step of -0.86731. Iteration 1 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 -0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 -0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A8 1.95799 0.00000 -0.00000 0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 -0.00000 0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 0.00000 2.12126 A11 2.15045 0.00000 -0.00000 0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 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 0.000214 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.072447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103431 6.707365 2 9 0 -1.697010 11.031338 3.033308 3 9 0 2.321682 9.168297 -0.073674 4 8 0 1.177106 8.315097 4.493237 5 7 0 1.079495 11.286956 4.980482 6 7 0 2.365762 11.070359 5.323396 7 7 0 2.157537 13.025846 4.211451 8 7 0 -0.480710 7.326355 6.511797 9 7 0 3.577542 4.015299 12.028152 10 6 0 2.968078 12.140454 4.842012 11 6 0 0.976253 12.449062 4.316274 12 6 0 0.046924 10.313929 5.241097 13 6 0 0.063431 9.133618 4.239870 14 6 0 -1.258353 8.319586 4.396130 15 6 0 -1.263070 7.089964 3.487269 16 6 0 -1.428187 7.895646 5.824563 17 6 0 -2.170579 7.374886 8.072489 18 6 0 -0.877305 7.027781 7.795509 19 6 0 2.820984 4.525291 11.312737 20 6 0 0.069023 6.385151 8.712401 21 6 0 -0.209772 6.269746 10.078395 22 6 0 0.686058 5.658910 10.933817 23 6 0 1.889906 5.153172 10.432328 24 6 0 2.181782 5.265530 9.070256 25 6 0 1.276007 5.876111 8.223179 26 6 0 0.193138 9.629455 2.812230 27 6 0 1.221571 9.170874 1.995447 28 6 0 1.318249 9.627099 0.694056 29 6 0 0.425101 10.532908 0.153624 30 6 0 -0.603153 11.000356 0.960302 31 6 0 -0.697127 10.542548 2.259200 32 1 0 4.028935 12.289699 4.956953 33 1 0 0.036025 12.825300 3.949036 34 1 0 0.990442 7.853048 5.328560 35 1 0 -2.085189 8.975597 4.125575 36 1 0 -2.727372 7.232351 8.982257 37 1 0 -1.128317 6.670747 10.482288 38 1 0 0.463870 5.576403 11.987640 39 1 0 3.111351 4.873627 8.683846 40 1 0 1.495450 5.957846 7.169233 41 1 0 1.937465 8.463536 2.382136 42 1 0 0.535742 10.864228 -0.867933 43 1 0 -1.327380 11.713802 0.596282 44 1 0 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6.243977 9.474001 4.990193 5.952124 18 C 2.538354 6.275264 8.760102 4.096680 5.467542 19 C 8.171468 11.458178 12.306793 7.973113 9.426046 20 C 3.975386 7.547054 9.487650 4.770104 6.243074 21 C 4.688072 8.632374 10.856996 6.107445 7.267966 22 C 6.059509 9.846829 11.668587 6.984091 8.201944 23 C 6.748947 10.107635 11.255387 6.765993 8.246375 24 C 6.284005 9.205124 9.942969 5.590916 7.361987 25 C 4.971931 7.896198 8.987196 4.457679 6.311176 26 C 5.204319 2.363644 3.615496 2.349790 2.869539 27 C 6.352250 3.613391 2.343398 2.640698 3.661752 28 C 7.503181 4.066421 1.344167 4.021821 4.602780 29 C 7.741320 3.611699 2.347519 4.931170 4.929035 30 C 6.834380 2.344107 3.602805 4.781377 4.367527 31 C 5.531721 1.355701 4.055130 3.669497 3.334053 32 H 8.284691 6.170116 6.161580 4.913799 3.115324 33 H 6.208094 2.657117 5.897465 4.684031 2.125844 34 H 4.137658 4.753116 5.717186 0.972676 3.452654 35 H 2.845103 2.360042 6.090266 3.348731 4.011044 36 H 2.442263 7.133298 10.547546 6.047197 6.851734 37 H 4.410330 8.650172 11.382820 6.624772 7.513567 38 H 6.752840 10.705408 12.721182 8.010944 9.060335 39 H 7.106808 9.641904 9.785802 5.757276 7.679462 40 H 4.915326 7.282719 7.965511 3.580353 5.776077 41 H 6.501101 4.497448 2.583663 2.248761 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888831 43 H 7.270605 2.557632 4.499343 5.745425 5.019608 44 H 3.696756 2.323964 6.411782 3.345492 2.051406 45 H 3.625286 3.890267 6.706600 2.568938 2.057890 46 H 4.223614 4.805389 5.409380 2.567833 5.214087 47 H 3.538184 4.576886 6.401145 3.903554 5.931368 48 H 4.648470 3.724717 4.678638 3.272330 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688508 0.000000 9 N 9.807957 12.012792 7.606752 0.000000 10 C 1.318946 1.355915 6.152874 10.864169 0.000000 11 C 2.201330 1.318749 5.760659 11.720415 2.083028 12 C 2.440485 3.587388 3.289175 9.909698 3.468227 13 C 3.197768 4.419901 2.953632 9.960095 4.223815 14 C 4.643359 5.818186 2.463185 10.008023 5.714942 15 C 5.690635 6.889099 3.133008 10.287457 6.726470 16 C 4.972325 6.463629 1.301575 8.865604 6.189584 17 C 6.464705 8.097749 2.300820 7.744352 7.717021 18 C 5.742061 7.617908 1.376355 6.843681 7.046243 19 C 8.883543 11.096299 6.464995 1.159436 9.994128 20 C 6.221860 8.289709 2.455755 5.377741 7.517177 21 C 7.231132 9.255813 3.729672 4.819526 8.484318 22 C 7.973833 10.081032 4.867852 3.501386 9.183034 23 C 7.832032 10.037427 5.070809 2.586411 9.013112 24 C 6.911501 9.155931 4.228661 3.501481 8.109308 25 C 6.047852 8.245591 2.849226 4.820530 7.316924 26 C 3.619730 4.165591 4.409664 11.309560 4.257396 27 C 3.999058 4.543954 5.166955 11.523269 4.468963 28 C 4.960954 4.962656 6.509668 12.847507 5.122932 29 C 5.548113 5.067744 7.178359 13.907607 5.570630 30 C 5.277873 4.721651 6.658256 13.739233 5.396405 31 C 4.364536 4.257600 5.336227 12.502408 4.760037 32 H 2.094568 2.144718 6.883983 10.893636 1.077452 33 H 3.224338 2.147066 6.088772 12.467179 3.140598 34 H 3.498946 5.419215 1.960036 8.142845 4.746538 35 H 5.062980 5.866226 3.314877 10.914293 6.005423 36 H 7.352386 8.954748 3.340584 7.705766 8.583079 37 H 7.627539 9.513544 4.076030 5.620160 8.860635 38 H 8.843805 10.901001 5.825755 3.483337 10.020869 39 H 7.088583 9.347232 4.861746 3.484027 8.221130 40 H 5.504756 7.690478 2.492036 5.631846 6.768251 41 H 3.953476 4.920315 4.918826 10.748129 4.542343 42 H 6.459413 5.753517 8.246825 14.915407 6.336284 43 H 6.033153 5.189948 7.413492 14.629179 6.054686 44 H 3.283955 3.899515 3.763510 10.633275 4.107162 45 H 2.619188 4.195462 2.695977 8.930534 3.815038 46 H 5.622615 7.075328 2.924492 9.531892 6.711378 47 H 6.651651 7.841265 3.442857 10.486664 7.717978 48 H 5.879078 6.795457 4.132712 11.228075 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867005 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477767 17 C 7.054003 4.644574 4.772096 3.903873 4.682840 18 C 6.703063 4.263565 4.238172 3.656465 4.325924 19 C 10.730315 8.835640 8.880665 8.881278 9.192116 20 C 7.544536 5.242684 5.249537 4.912654 5.438129 21 C 8.531861 6.310369 6.508823 6.131028 6.724964 22 C 9.485898 7.381379 7.567707 7.321290 7.829310 23 C 9.564042 7.548435 7.584622 7.508222 7.869325 24 C 8.698090 6.686285 6.540806 6.558143 6.809208 25 C 7.652284 5.486135 5.286628 5.199985 5.509010 26 C 3.290227 2.527702 1.516850 2.516212 3.004203 27 C 4.024045 3.636016 2.525889 3.554995 3.567795 28 C 4.604443 4.771120 3.793533 4.696149 4.571904 29 C 4.615524 5.106207 4.334308 5.072639 5.081041 30 C 3.981936 4.383947 3.832051 4.406896 4.702363 31 C 3.265968 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118620 6.635641 7.563236 33 H 1.077240 2.824274 3.703221 4.709221 5.898725 34 H 4.706195 2.637008 1.919494 2.478742 3.008482 35 H 4.633978 2.753439 2.157452 1.089591 2.153817 36 H 7.918480 5.584722 5.821824 4.936868 5.688528 37 H 8.708495 6.490305 6.815701 6.306893 7.008866 38 H 10.312412 8.254322 8.534756 8.253613 8.805083 39 H 9.001197 7.130225 6.869226 7.025201 7.145077 40 H 7.109488 4.979095 4.551634 4.566327 4.737930 41 H 4.533126 3.895094 2.722534 3.780230 3.653963 42 H 5.438911 6.153212 5.413662 6.115908 6.037265 43 H 4.436854 5.042090 4.676264 5.095519 5.453606 44 H 2.638819 1.086271 2.183353 2.663775 4.134490 45 H 3.272223 1.087342 2.157240 2.846668 4.213362 46 H 6.184330 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818615 4.236243 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763893 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761381 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722555 10.257518 6.734459 27 C 4.827997 7.187676 6.529843 10.533350 7.362479 28 C 6.071486 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911738 8.507679 12.897965 9.517529 30 C 5.829317 8.135358 7.910536 12.681643 9.046933 31 C 4.500261 6.782291 6.560242 11.425892 7.714580 32 H 7.059790 8.502701 7.734105 10.106491 8.040397 33 H 5.473847 7.181850 7.017176 11.439852 8.010384 34 H 2.469332 4.213055 3.202403 7.087680 3.801857 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718319 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756442 4.032820 2.677116 4.580161 2.144446 41 H 4.847722 7.102203 6.268088 9.800306 6.919756 42 H 7.580171 9.971500 9.579680 13.920243 10.585970 43 H 6.474828 8.685093 8.601758 13.554557 9.808969 44 H 3.044480 4.662470 4.599504 9.534994 5.743883 45 H 2.632089 3.930148 3.455484 7.854068 4.314700 46 H 2.745146 4.782143 4.140260 8.473058 5.014226 47 H 2.699053 4.526412 4.395798 9.382496 5.560955 48 H 3.427901 5.713559 5.374886 10.150475 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053639 8.999001 7.884252 6.673722 27 C 8.706282 9.618479 9.368541 8.137975 7.045784 28 C 10.083278 10.999950 10.732043 9.483127 8.411860 29 C 10.820291 11.833703 11.693544 10.504167 9.355614 30 C 10.279739 11.387015 11.407199 10.315786 9.085070 31 C 8.923798 10.050478 10.126112 9.084356 7.825467 32 H 8.968592 9.532319 9.245821 8.346867 7.705904 33 H 8.978014 10.028302 10.214279 9.379834 8.252095 34 H 5.148620 6.027089 5.843527 4.702640 3.516908 35 H 6.802564 8.064266 8.377795 7.511425 6.139609 36 H 2.909713 4.235068 5.267347 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285876 9.086429 8.704387 7.417404 6.422622 42 H 11.894837 12.899583 12.733649 11.524863 10.396038 43 H 10.990781 12.148263 12.253188 11.211720 9.951172 44 H 6.708179 7.877787 8.206344 7.444967 6.197156 45 H 5.311060 6.356373 6.568014 5.796240 4.630513 46 H 6.362415 7.338230 7.212563 6.061861 4.842146 47 H 6.749064 7.894649 8.044984 7.085651 5.785051 48 H 7.780545 8.868213 8.852698 7.736786 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137126 5.136037 5.710476 6.256668 6.252348 33 H 3.395649 4.310088 4.739988 4.451022 3.559705 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709830 3.938304 4.876799 4.950068 4.039187 36 H 7.234965 8.256364 9.528701 9.938639 9.113832 37 H 8.326463 9.154184 10.513572 11.136010 10.473277 38 H 10.034374 10.646044 12.028430 12.830136 12.335314 39 H 8.099984 8.171431 9.468234 10.583388 10.535059 40 H 5.844673 6.096443 7.444645 8.443673 8.269333 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176687 5.237493 4.263849 45 H 3.443717 4.433328 5.668801 6.124722 5.451711 46 H 3.360041 3.611564 4.716424 5.485155 5.324314 47 H 3.995877 4.610885 5.522431 5.912916 5.448101 48 H 2.664134 3.038779 3.795153 4.214828 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715424 0.000000 33 H 2.933260 4.152841 0.000000 34 H 4.416138 5.390214 5.247598 0.000000 35 H 2.804533 7.004068 4.398969 3.488093 0.000000 36 H 7.763942 9.350269 8.015657 5.249467 5.199872 37 H 9.099228 9.418025 9.050834 5.696305 6.829037 38 H 10.984218 10.354158 10.832761 7.057176 8.936682 39 H 9.376420 8.350438 9.752187 4.963179 8.037911 40 H 7.066492 7.169734 7.724086 2.689777 5.584948 41 H 3.358345 5.063936 5.009554 3.154515 4.414015 42 H 3.376745 6.940004 5.224817 6.904382 5.947380 43 H 2.129402 6.930889 3.786194 6.532395 4.530778 44 H 2.972308 5.153516 2.540644 3.533887 2.451027 45 H 4.130951 4.682946 3.704679 2.395971 3.255691 46 H 4.353311 7.438577 6.392966 2.552148 3.054041 47 H 4.500931 8.579363 6.691773 3.836271 2.508404 48 H 3.199534 7.594387 5.775804 3.651980 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263287 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175458 8.844522 10.137688 7.346904 5.421269 42 H 10.993848 12.214004 13.900792 11.565359 9.465181 43 H 9.610826 11.099782 13.062897 11.484730 9.181671 44 H 5.522418 6.720083 8.685367 7.982318 5.776419 45 H 4.826694 5.504168 7.207129 6.317723 4.271497 46 H 5.799769 6.801706 8.358179 6.287592 3.971242 47 H 5.429600 6.936219 8.818139 7.500449 5.133910 48 H 6.718158 8.072201 9.856825 7.990612 5.625319 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715951 0.000000 45 H 4.478451 7.181605 6.118475 1.767023 0.000000 46 H 3.371166 6.436792 6.187905 4.651746 4.332312 47 H 4.719867 6.816325 6.074715 4.766476 4.906614 48 H 3.315573 5.103887 4.705189 4.427661 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839756249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441225489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000012 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000021 0.000019 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2739 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1271 733. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000118 0.000005808 0.000002273 2 9 0.000002981 0.000004404 0.000002050 3 9 -0.000002904 -0.000002562 -0.000001330 4 8 -0.000001212 -0.000001431 -0.000000644 5 7 0.000004961 -0.000001376 0.000000057 6 7 0.000004746 -0.000003873 -0.000001024 7 7 0.000007644 -0.000003215 -0.000000339 8 7 -0.000001467 0.000001356 0.000000392 9 7 -0.000003726 -0.000007597 -0.000003427 10 6 0.000006430 -0.000004865 -0.000001208 11 6 0.000006617 -0.000000848 0.000000454 12 6 0.000003236 0.000000585 0.000000608 13 6 0.000000390 0.000000732 0.000000352 14 6 -0.000001214 0.000003254 0.000001148 15 6 -0.000004239 0.000003441 0.000000856 16 6 -0.000000972 0.000003317 0.000001122 17 6 -0.000000180 0.000004234 0.000001654 18 6 -0.000001132 0.000001745 0.000000584 19 6 -0.000003080 -0.000006147 -0.000002566 20 6 -0.000001654 -0.000000187 -0.000000263 21 6 -0.000000886 -0.000000006 -0.000000147 22 6 -0.000001487 -0.000001797 -0.000000849 23 6 -0.000002784 -0.000004015 -0.000001939 24 6 -0.000003507 -0.000004312 -0.000002230 25 6 -0.000003014 -0.000002321 -0.000001280 26 6 0.000000097 0.000000908 0.000000319 27 6 -0.000001372 -0.000000907 -0.000000517 28 6 -0.000001415 -0.000000850 -0.000000507 29 6 -0.000000156 0.000001013 0.000000387 30 6 0.000001384 0.000002758 0.000001246 31 6 0.000001508 0.000002613 0.000001222 32 1 0.000006785 -0.000006932 -0.000001925 33 1 0.000007056 0.000000875 0.000001165 34 1 -0.000001325 -0.000001174 -0.000000633 35 1 -0.000000097 0.000004954 0.000001926 36 1 0.000000174 0.000005071 0.000001996 37 1 0.000000221 0.000001690 0.000000682 38 1 -0.000000741 -0.000001681 -0.000000724 39 1 -0.000004532 -0.000006019 -0.000002869 40 1 -0.000003621 -0.000002603 -0.000001423 41 1 -0.000002400 -0.000002385 -0.000001204 42 1 -0.000000254 0.000001008 0.000000364 43 1 0.000002454 0.000004239 0.000001935 44 1 0.000004207 0.000002384 0.000001408 45 1 0.000003235 0.000000130 0.000000423 46 1 -0.000005257 0.000001816 0.000000087 47 1 -0.000005185 0.000005184 0.000001439 48 1 -0.000004428 0.000003584 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007644 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000031 Search for a local minimum. Step number 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= -4.00D-11 DEPred=-3.07D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00193 0.00241 0.00334 0.00365 0.00697 Eigenvalues --- 0.00893 0.01151 0.01378 0.01688 0.01766 Eigenvalues --- 0.01812 0.01891 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02244 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02334 0.02555 Eigenvalues --- 0.02613 0.02666 0.03402 0.03901 0.04724 Eigenvalues --- 0.04851 0.04992 0.05446 0.05462 0.05601 Eigenvalues --- 0.05698 0.05920 0.05992 0.06612 0.06956 Eigenvalues --- 0.07590 0.08425 0.08486 0.09630 0.12782 Eigenvalues --- 0.14890 0.15619 0.15898 0.15906 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16086 0.16198 0.16521 0.17160 Eigenvalues --- 0.19207 0.19609 0.21259 0.22058 0.22265 Eigenvalues --- 0.22899 0.22949 0.23134 0.23653 0.24113 Eigenvalues --- 0.24309 0.24679 0.24968 0.25000 0.25048 Eigenvalues --- 0.25275 0.25716 0.25881 0.26589 0.26697 Eigenvalues --- 0.29547 0.30093 0.30480 0.31178 0.32595 Eigenvalues --- 0.33807 0.34751 0.34954 0.34993 0.35062 Eigenvalues --- 0.35104 0.35247 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36016 0.36047 0.36074 0.36179 Eigenvalues --- 0.36429 0.36501 0.36796 0.37540 0.38980 Eigenvalues --- 0.39268 0.40658 0.41566 0.42562 0.42962 Eigenvalues --- 0.43310 0.44021 0.46139 0.46221 0.47130 Eigenvalues --- 0.47184 0.47378 0.47626 0.48009 0.48368 Eigenvalues --- 0.48851 0.49743 0.50893 0.52253 0.53012 Eigenvalues --- 0.53609 0.53820 0.54702 0.55845 0.60400 Eigenvalues --- 0.63766 0.68691 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.89774901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93440278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000027 0.000004 NO Predicted change in Energy=-1.475849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103402 6.707351 2 9 0 -1.696994 11.031345 3.033329 3 9 0 2.321678 9.168307 -0.073682 4 8 0 1.177105 8.315069 4.493224 5 7 0 1.079506 11.286941 4.980476 6 7 0 2.365787 11.070331 5.323331 7 7 0 2.157519 13.025854 4.211456 8 7 0 -0.480710 7.326353 6.511796 9 7 0 3.577542 4.015337 12.028176 10 6 0 2.968085 12.140441 4.841956 11 6 0 0.976239 12.449068 4.316308 12 6 0 0.046944 10.313907 5.241103 13 6 0 0.063437 9.133603 4.239868 14 6 0 -1.258354 8.319582 4.396127 15 6 0 -1.263086 7.089966 3.487258 16 6 0 -1.428189 7.895636 5.824558 17 6 0 -2.170589 7.374861 8.072477 18 6 0 -0.877310 7.027771 7.795505 19 6 0 2.820983 4.525320 11.312756 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209783 6.269743 10.078394 22 6 0 0.686048 5.658917 10.933823 23 6 0 1.889904 5.153190 10.432341 24 6 0 2.181787 5.265551 9.070271 25 6 0 1.276011 5.876123 8.223187 26 6 0 0.193144 9.629451 2.812232 27 6 0 1.221571 9.170871 1.995442 28 6 0 1.318250 9.627109 0.694056 29 6 0 0.425108 10.532930 0.153634 30 6 0 -0.603141 11.000377 0.960320 31 6 0 -0.697116 10.542556 2.259213 32 1 0 4.028946 12.289681 4.956858 33 1 0 0.035997 12.825318 3.949120 34 1 0 0.990444 7.853025 5.328551 35 1 0 -2.085185 8.975602 4.125579 36 1 0 -2.727386 7.232318 8.982243 37 1 0 -1.128334 6.670734 10.482282 38 1 0 0.463855 5.576407 11.987644 39 1 0 3.111363 4.873658 8.683866 40 1 0 1.495460 5.957860 7.169243 41 1 0 1.937461 8.463524 2.382123 42 1 0 0.535748 10.864259 -0.867919 43 1 0 -1.327364 11.713832 0.596308 44 1 0 -0.907520 10.831606 5.209948 45 1 0 0.199431 9.921283 6.243553 46 1 0 -0.412948 6.452157 3.721824 47 1 0 -2.178844 6.518880 3.627753 48 1 0 -1.198184 7.387805 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784840 0.000000 5 N 5.382837 3.400833 5.619263 3.013132 0.000000 6 N 6.202827 4.663884 5.722533 3.113441 1.348698 7 N 7.487708 4.497034 5.768017 4.819969 2.185708 8 N 2.551088 5.225519 7.390175 2.792945 4.523879 9 N 9.328286 12.567911 13.213072 9.001406 10.430077 10 C 7.365013 5.124859 5.780563 4.238242 2.077108 11 C 6.296667 3.286662 5.643192 4.142656 1.342506 12 C 3.966936 2.903498 5.893534 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789313 2.437397 3.822601 15 C 3.752914 3.991090 5.463546 2.909876 5.033095 16 C 1.731084 4.206648 7.104254 2.955661 4.301391 17 C 1.711817 6.243972 9.474008 4.990200 5.952139 18 C 2.538353 6.275254 8.760110 4.096684 5.467546 19 C 8.171468 11.458158 12.306811 7.973114 9.426030 20 C 3.975386 7.547040 9.487661 4.770106 6.243069 21 C 4.688070 8.632358 10.857008 6.107450 7.267965 22 C 6.059507 9.846810 11.668601 6.984096 8.201939 23 C 6.748947 10.107617 11.255403 6.765993 8.246361 24 C 6.284006 9.205106 9.942984 5.590912 7.361969 25 C 4.971931 7.896183 8.987209 4.457675 6.311160 26 C 5.204324 2.363643 3.615496 2.349790 2.869529 27 C 6.352255 3.613391 2.343398 2.640699 3.661744 28 C 7.503184 4.066421 1.344167 4.021822 4.602765 29 C 7.741322 3.611699 2.347519 4.931171 4.929013 30 C 6.834382 2.344108 3.602805 4.781377 4.367503 31 C 5.531725 1.355701 4.055130 3.669497 3.334032 32 H 8.284732 6.170070 6.161499 4.913807 3.115324 33 H 6.208078 2.657117 5.897542 4.684072 2.125844 34 H 4.137668 4.753113 5.717190 0.972675 3.452661 35 H 2.845102 2.360038 6.090268 3.348731 4.011036 36 H 2.442263 7.133294 10.547553 6.047205 6.851754 37 H 4.410327 8.650156 11.382830 6.624779 7.513574 38 H 6.752839 10.705389 12.721196 8.010950 9.060332 39 H 7.106809 9.641887 9.785819 5.757269 7.679437 40 H 4.915328 7.282705 7.965524 3.580344 5.776056 41 H 6.501107 4.497448 2.583663 2.248762 3.931821 42 H 8.765269 4.498088 2.587781 5.970893 5.888808 43 H 7.270606 2.557633 4.499343 5.745425 5.019581 44 H 3.696760 2.323969 6.411788 3.345492 2.051405 45 H 3.625324 3.890271 6.706591 2.568934 2.057892 46 H 4.223602 4.805388 5.409391 2.567833 5.214093 47 H 3.538163 4.576883 6.401155 3.903553 5.931368 48 H 4.648457 3.724717 4.678648 3.272328 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688508 0.000000 9 N 9.807969 12.012785 7.606753 0.000000 10 C 1.318946 1.355915 6.152885 10.864185 0.000000 11 C 2.201330 1.318749 5.760649 11.720389 2.083028 12 C 2.440486 3.587388 3.289158 9.909666 3.468228 13 C 3.197753 4.419910 2.953626 9.960087 4.223809 14 C 4.643353 5.818186 2.463187 10.008027 5.714937 15 C 5.690624 6.889106 3.133021 10.287483 6.726464 16 C 4.972341 6.463632 1.301575 8.865605 6.189596 17 C 6.464752 8.097761 2.300820 7.744351 7.717058 18 C 5.742092 7.617913 1.376355 6.843681 7.046269 19 C 8.883557 11.096293 6.464997 1.159436 9.994146 20 C 6.221887 8.289711 2.455755 5.377742 7.517201 21 C 7.231172 9.255816 3.729672 4.819526 8.484352 22 C 7.973867 10.081032 4.867852 3.501386 9.183065 23 C 7.832050 10.037423 5.070810 2.586412 9.013132 24 C 6.911504 9.155925 4.228663 3.501482 8.109316 25 C 6.047858 8.245587 2.849227 4.820530 7.316933 26 C 3.619686 4.165591 4.409662 11.309556 4.257364 27 C 3.999003 4.543965 5.166959 11.523276 4.468926 28 C 4.960888 4.962656 6.509673 12.847516 5.122877 29 C 5.548044 5.067725 7.178361 13.907610 5.570564 30 C 5.277811 4.721619 6.658253 13.739227 5.396342 31 C 4.364486 4.257577 5.336221 12.502398 4.759989 32 H 2.094568 2.144718 6.884001 10.893672 1.077452 33 H 3.224338 2.147066 6.088754 12.467136 3.140598 34 H 3.498951 5.419237 1.960038 8.142844 4.746554 35 H 5.062968 5.866212 3.314875 10.914292 6.005409 36 H 7.352441 8.954762 3.340584 7.705764 8.583124 37 H 7.627589 9.513550 4.076029 5.620161 8.860678 38 H 8.843846 10.901002 5.825755 3.483337 10.020906 39 H 7.088572 9.347223 4.861748 3.484028 8.221128 40 H 5.504746 7.690472 2.492039 5.631847 6.768249 41 H 3.953431 4.920340 4.918833 10.748144 4.542321 42 H 6.459341 5.753494 8.246827 14.915413 6.336212 43 H 6.033092 5.189904 7.413487 14.629168 6.054619 44 H 3.283959 3.899510 3.763479 10.633229 4.107162 45 H 2.619202 4.195460 2.695962 8.930493 3.815046 46 H 5.622609 7.075347 2.924509 9.531926 6.711382 47 H 6.651644 7.841267 3.442873 10.486698 7.717974 48 H 5.879053 6.795460 4.132723 11.228102 6.760453 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439674 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867016 3.896916 2.550008 1.529059 0.000000 16 C 5.365616 2.892140 2.503748 1.499663 2.477768 17 C 7.053999 4.644581 4.772100 3.903873 4.682837 18 C 6.703053 4.263556 4.238171 3.656466 4.325932 19 C 10.730291 8.835610 8.880657 8.881282 9.192140 20 C 7.544521 5.242666 5.249532 4.912655 5.438143 21 C 8.531843 6.310354 6.508820 6.131028 6.724975 22 C 9.485877 7.381358 7.567702 7.321291 7.829326 23 C 9.564020 7.548407 7.584615 7.508225 7.869347 24 C 8.698070 6.686253 6.540797 6.558147 6.809234 25 C 7.652266 5.486106 5.286619 5.199989 5.509034 26 C 3.290247 2.527700 1.516850 2.516212 3.004206 27 C 4.024076 3.636014 2.525889 3.554998 3.567801 28 C 4.604470 4.771116 3.793533 4.696152 4.571911 29 C 4.615537 5.106203 4.334308 5.072641 5.081048 30 C 3.981935 4.383943 3.832050 4.406896 4.702368 31 C 3.265968 3.081813 2.546877 3.134167 3.707937 32 H 3.123256 4.454303 5.118610 6.635635 7.563225 33 H 1.077240 2.824274 3.703249 4.709227 5.898746 34 H 4.706214 2.637002 1.919493 2.478746 3.008491 35 H 4.633968 2.753439 2.157453 1.089591 2.153816 36 H 7.918476 5.584732 5.821829 4.936867 5.688523 37 H 8.708479 6.490297 6.815701 6.306892 7.008871 38 H 10.312390 8.254304 8.534753 8.253613 8.805097 39 H 9.001176 7.130189 6.869214 7.025207 7.145108 40 H 7.109473 4.979063 4.551623 4.566333 4.737959 41 H 4.533165 3.895092 2.722534 3.780234 3.653970 42 H 5.438922 6.153208 5.413662 6.115911 6.037273 43 H 4.436841 5.042086 4.676263 5.095519 5.453610 44 H 2.638811 1.086271 2.183352 2.663767 4.134484 45 H 3.272216 1.087342 2.157241 2.846677 4.213369 46 H 6.184351 4.175263 2.772267 2.157932 1.088373 47 H 6.752466 4.686072 3.498469 2.163384 1.088343 48 H 5.818628 4.236243 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722554 10.257514 6.734457 27 C 4.828000 7.187682 6.529848 10.533357 7.362485 28 C 6.071489 8.466743 7.874492 11.876163 8.738693 29 C 6.522990 8.911740 8.507680 12.897968 9.517531 30 C 5.829317 8.135358 7.910533 12.681637 9.046928 31 C 4.500260 6.782290 6.560238 11.425883 7.714574 32 H 7.059807 8.502751 7.734143 10.106529 8.040437 33 H 5.473836 7.181823 7.017148 11.439810 8.010351 34 H 2.469337 4.213064 3.202408 7.087680 3.801859 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825422 2.718317 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876124 4.619405 2.667718 3.397246 40 H 3.756445 4.032820 2.677116 4.580162 2.144446 41 H 4.847727 7.102211 6.268097 9.800320 6.919766 42 H 7.580173 9.971502 9.579682 13.920248 10.585973 43 H 6.474827 8.685091 8.601753 13.554547 9.808961 44 H 3.044464 4.662457 4.599476 9.534949 5.743848 45 H 2.632101 3.930168 3.455480 7.854029 4.314680 46 H 2.745148 4.782141 4.140271 8.473091 5.014246 47 H 2.699054 4.526406 4.395807 9.382528 5.560975 48 H 3.427902 5.713556 5.374893 10.150500 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015429 9.053636 8.998998 7.884248 6.673718 27 C 8.706288 9.618485 9.368548 8.137981 7.045789 28 C 10.083284 10.999957 10.732052 9.483135 8.411867 29 C 10.820292 11.833704 11.693547 10.504171 9.355617 30 C 10.279733 11.387009 11.407193 10.315782 9.085067 31 C 8.923790 10.050469 10.126103 9.084348 7.825460 32 H 8.968647 9.532372 9.245860 8.346889 7.705926 33 H 8.977973 10.028258 10.214239 9.379802 8.252067 34 H 5.148625 6.027092 5.843527 4.702636 3.516904 35 H 6.802560 8.064262 8.377793 7.511425 6.139610 36 H 2.909712 4.235066 5.267345 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285888 9.086442 8.704400 7.417415 6.422632 42 H 11.894838 12.899585 12.733653 11.524868 10.396043 43 H 10.990771 12.148252 12.253178 11.211713 9.951165 44 H 6.708145 7.877748 8.206301 7.444923 6.197115 45 H 5.311046 6.356350 6.567979 5.796198 4.630475 46 H 6.362432 7.338253 7.212592 6.061895 4.842177 47 H 6.749078 7.894669 8.045013 7.085686 5.785083 48 H 7.780556 8.868228 8.852720 7.736812 6.467269 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137083 5.135983 5.710398 6.256579 6.252268 33 H 3.395700 4.310155 4.740059 4.451085 3.559752 34 H 3.181704 3.591623 4.973266 5.855020 5.614872 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234969 8.256369 9.528706 9.938641 9.113832 37 H 8.326462 9.154190 10.513577 11.136009 10.473271 38 H 10.034372 10.646051 12.028437 12.830136 12.335307 39 H 8.099979 8.171437 9.468243 10.583392 10.535056 40 H 5.844669 6.096448 7.444652 8.443677 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899255 4.198109 5.176693 5.237500 4.263856 45 H 3.443715 4.433322 5.668794 6.124717 5.451708 46 H 3.360045 3.611572 4.716433 5.485163 5.324320 47 H 3.995880 4.610892 5.522439 5.912923 5.448106 48 H 2.664137 3.038785 3.795162 4.214836 3.949810 31 32 33 34 35 31 C 0.000000 32 H 5.715365 0.000000 33 H 2.933299 4.152841 0.000000 34 H 4.416138 5.390229 5.247619 0.000000 35 H 2.804532 7.004052 4.398961 3.488096 0.000000 36 H 7.763942 9.350330 8.015626 5.249476 5.199870 37 H 9.099221 9.418090 9.050789 5.696313 6.829030 38 H 10.984209 10.354220 10.832712 7.057181 8.936677 39 H 9.376412 8.350447 9.752159 4.963171 8.037913 40 H 7.066486 7.169739 7.724067 2.689766 5.584951 41 H 3.358345 5.063897 5.009621 3.154519 4.414017 42 H 3.376745 6.939906 5.224880 6.904384 5.947380 43 H 2.129402 6.930805 3.786225 6.532395 4.530777 44 H 2.972315 5.153517 2.540630 3.533876 2.451020 45 H 4.130950 4.682957 3.704667 2.395960 3.255702 46 H 4.353314 7.438577 6.392996 2.552159 3.054041 47 H 4.500932 8.579355 6.691783 3.836281 2.508404 48 H 3.199538 7.594361 5.775836 3.651987 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685989 2.449231 0.000000 39 H 6.304228 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175467 8.844534 10.137702 7.346915 5.421277 42 H 10.993850 12.214004 13.900793 11.565366 9.465188 43 H 9.610823 11.099771 13.062885 11.484724 9.181668 44 H 5.522408 6.720054 8.685329 7.982273 5.776379 45 H 4.826718 5.504167 7.207110 6.317674 4.271454 46 H 5.799766 6.801717 8.358200 6.287631 3.971279 47 H 5.429591 6.936224 8.818157 7.500489 5.133947 48 H 6.718153 8.072205 9.856838 7.990643 5.625346 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246964 4.715958 0.000000 45 H 4.478444 7.181598 6.118473 1.767023 0.000000 46 H 3.371175 6.436801 6.187909 4.651740 4.332316 47 H 4.719874 6.816333 6.074718 4.766468 4.906624 48 H 3.315579 5.103896 4.705194 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388970 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844608877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6446078008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000034 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2903 2703. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000149 0.000005879 0.000002349 2 9 0.000002970 0.000004404 0.000002063 3 9 -0.000002920 -0.000002569 -0.000001322 4 8 -0.000001069 -0.000001418 -0.000000718 5 7 0.000004784 -0.000001313 0.000000072 6 7 0.000004707 -0.000003826 -0.000000894 7 7 0.000007658 -0.000003258 -0.000000434 8 7 -0.000001438 0.000001272 0.000000284 9 7 -0.000003678 -0.000007652 -0.000003404 10 6 0.000006449 -0.000004769 -0.000001134 11 6 0.000006651 -0.000001080 0.000000316 12 6 0.000003315 0.000000698 0.000000646 13 6 0.000000118 0.000000765 0.000000359 14 6 -0.000001119 0.000003238 0.000001106 15 6 -0.000004228 0.000003502 0.000000850 16 6 -0.000000973 0.000003393 0.000001212 17 6 -0.000000263 0.000004258 0.000001629 18 6 -0.000001144 0.000001792 0.000000596 19 6 -0.000003342 -0.000005940 -0.000002787 20 6 -0.000001647 -0.000000217 -0.000000261 21 6 -0.000000840 0.000000031 -0.000000060 22 6 -0.000001370 -0.000001893 -0.000000892 23 6 -0.000002675 -0.000004084 -0.000001896 24 6 -0.000003518 -0.000004307 -0.000002049 25 6 -0.000002968 -0.000002426 -0.000001281 26 6 0.000000180 0.000000782 0.000000323 27 6 -0.000001387 -0.000000929 -0.000000470 28 6 -0.000001402 -0.000000834 -0.000000570 29 6 -0.000000121 0.000000978 0.000000395 30 6 0.000001297 0.000002796 0.000001294 31 6 0.000001469 0.000002666 0.000001170 32 1 0.000006814 -0.000006952 -0.000001914 33 1 0.000007098 0.000000921 0.000001158 34 1 -0.000001435 -0.000001208 -0.000000638 35 1 -0.000000082 0.000004895 0.000001897 36 1 0.000000158 0.000005057 0.000001996 37 1 0.000000213 0.000001678 0.000000681 38 1 -0.000000748 -0.000001673 -0.000000752 39 1 -0.000004561 -0.000006003 -0.000002866 40 1 -0.000003615 -0.000002590 -0.000001438 41 1 -0.000002409 -0.000002376 -0.000001196 42 1 -0.000000245 0.000001001 0.000000346 43 1 0.000002460 0.000004228 0.000001928 44 1 0.000004259 0.000002441 0.000001460 45 1 0.000003242 0.000000057 0.000000399 46 1 -0.000005211 0.000001803 0.000000108 47 1 -0.000005173 0.000005207 0.000001448 48 1 -0.000004408 0.000003576 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007658 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000038 Search for a local minimum. Step number 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= 7.82D-11 DEPred=-1.48D-11 R=-5.30D+00 Trust test=-5.30D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.40564905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72600 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24524 0.00000 0.00000 0.00001 0.00001 1.24526 D6 -0.84946 -0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93284 0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34610 -0.00000 0.00000 -0.00004 -0.00004 -1.34613 D15 2.79847 -0.00000 0.00000 -0.00004 -0.00004 2.79843 D16 0.75158 -0.00000 0.00000 -0.00004 -0.00004 0.75154 D17 1.70922 -0.00000 0.00000 -0.00004 -0.00004 1.70918 D18 -0.42940 -0.00000 0.00000 -0.00004 -0.00004 -0.42944 D19 -2.47630 -0.00000 0.00000 -0.00004 -0.00004 -2.47633 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 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-0.00000 -0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.864272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103431 6.707367 2 9 0 -1.697011 11.031335 3.033304 3 9 0 2.321688 9.168294 -0.073669 4 8 0 1.177106 8.315099 4.493241 5 7 0 1.079493 11.286961 4.980481 6 7 0 2.365759 11.070366 5.323397 7 7 0 2.157533 13.025850 4.211447 8 7 0 -0.480709 7.326358 6.511799 9 7 0 3.577542 4.015290 12.028147 10 6 0 2.968075 12.140460 4.842012 11 6 0 0.976250 12.449064 4.316269 12 6 0 0.046923 10.313932 5.241096 13 6 0 0.063431 9.133620 4.239872 14 6 0 -1.258353 8.319588 4.396132 15 6 0 -1.263073 7.089967 3.487270 16 6 0 -1.428187 7.895649 5.824565 17 6 0 -2.170578 7.374887 8.072491 18 6 0 -0.877304 7.027783 7.795511 19 6 0 2.820984 4.525284 11.312733 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209770 6.269747 10.078396 22 6 0 0.686060 5.658909 10.933817 23 6 0 1.889906 5.153167 10.432326 24 6 0 2.181780 5.265525 9.070253 25 6 0 1.276006 5.876108 8.223177 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221574 9.170873 1.995450 28 6 0 1.318254 9.627096 0.694059 29 6 0 0.425105 10.532903 0.153624 30 6 0 -0.603151 11.000351 0.960299 31 6 0 -0.697126 10.542545 2.259198 32 1 0 4.028931 12.289707 4.956954 33 1 0 0.036022 12.825300 3.949029 34 1 0 0.990441 7.853052 5.328565 35 1 0 -2.085188 8.975601 4.125578 36 1 0 -2.727371 7.232350 8.982259 37 1 0 -1.128313 6.670750 10.482291 38 1 0 0.463874 5.576402 11.987640 39 1 0 3.111348 4.873619 8.683842 40 1 0 1.495447 5.957843 7.169231 41 1 0 1.937469 8.463537 2.382142 42 1 0 0.535747 10.864221 -0.867934 43 1 0 -1.327379 11.713795 0.596277 44 1 0 -0.907540 10.831633 5.209922 45 1 0 0.199392 9.921316 6.243553 46 1 0 -0.412927 6.452169 3.721839 47 1 0 -2.178824 6.518872 3.627769 48 1 0 -1.198175 7.387801 2.442303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646701 4.215435 4.784839 0.000000 5 N 5.382817 3.400855 5.619273 3.013120 0.000000 6 N 6.202786 4.663920 5.722600 3.113447 1.348698 7 N 7.487697 4.497068 5.768006 4.819939 2.185708 8 N 2.551088 5.225530 7.390166 2.792944 4.523885 9 N 9.328286 12.567935 13.213046 9.001404 10.430103 10 C 7.364981 5.124901 5.780615 4.238230 2.077108 11 C 6.296666 3.286683 5.643156 4.142623 1.342506 12 C 3.966918 2.903501 5.893537 2.414940 1.442534 13 C 3.993451 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789311 2.437398 3.822602 15 C 3.752926 3.991086 5.463538 2.909879 5.033095 16 C 1.731084 4.206653 7.104249 2.955658 4.301387 17 C 1.711817 6.243979 9.474001 4.990192 5.952126 18 C 2.538353 6.275266 8.760100 4.096678 5.467545 19 C 8.171469 11.458181 12.306787 7.973112 9.426053 20 C 3.975386 7.547056 9.487646 4.770101 6.243078 21 C 4.688072 8.632377 10.856992 6.107442 7.267968 22 C 6.059509 9.846831 11.668583 6.984089 8.201949 23 C 6.748947 10.107638 11.255382 6.765990 8.246381 24 C 6.284005 9.205126 9.942963 5.590914 7.361995 25 C 4.971930 7.896200 8.987191 4.457677 6.311182 26 C 5.204320 2.363644 3.615496 2.349790 2.869539 27 C 6.352251 3.613391 2.343398 2.640698 3.661751 28 C 7.503182 4.066421 1.344167 4.021821 4.602779 29 C 7.741322 3.611699 2.347519 4.931170 4.929034 30 C 6.834382 2.344107 3.602805 4.781377 4.367527 31 C 5.531724 1.355701 4.055129 3.669497 3.334053 32 H 8.284692 6.170117 6.161580 4.913801 3.115324 33 H 6.208096 2.657116 5.897462 4.684031 2.125844 34 H 4.137657 4.753115 5.717186 0.972676 3.452654 35 H 2.845103 2.360040 6.090269 3.348731 4.011041 36 H 2.442263 7.133302 10.547546 6.047195 6.851737 37 H 4.410330 8.650174 11.382817 6.624768 7.513568 38 H 6.752841 10.705412 12.721177 8.010941 9.060339 39 H 7.106807 9.641906 9.785796 5.757275 7.679471 40 H 4.915325 7.282719 7.965506 3.580353 5.776084 41 H 6.501101 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970892 5.888830 43 H 7.270608 2.557632 4.499343 5.745425 5.019608 44 H 3.696758 2.323964 6.411782 3.345492 2.051406 45 H 3.625286 3.890268 6.706599 2.568939 2.057890 46 H 4.223616 4.805383 5.409375 2.567834 5.214087 47 H 3.538181 4.576883 6.401148 3.903555 5.931368 48 H 4.648467 3.724709 4.678644 3.272336 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688508 0.000000 9 N 9.807965 12.012802 7.606752 0.000000 10 C 1.318946 1.355915 6.152875 10.864179 0.000000 11 C 2.201330 1.318749 5.760660 11.720424 2.083028 12 C 2.440485 3.587388 3.289176 9.909703 3.468227 13 C 3.197769 4.419901 2.953631 9.960096 4.223816 14 C 4.643359 5.818185 2.463185 10.008023 5.714942 15 C 5.690638 6.889099 3.133009 10.287456 6.726472 16 C 4.972326 6.463629 1.301575 8.865604 6.189584 17 C 6.464706 8.097752 2.300820 7.744352 7.717022 18 C 5.742063 7.617911 1.376355 6.843681 7.046245 19 C 8.883550 11.096308 6.464995 1.159436 9.994137 20 C 6.221863 8.289713 2.455755 5.377742 7.517180 21 C 7.231134 9.255816 3.729672 4.819526 8.484320 22 C 7.973836 10.081037 4.867852 3.501387 9.183038 23 C 7.832038 10.037434 5.070809 2.586412 9.013119 24 C 6.911509 9.155940 4.228661 3.501481 8.109317 25 C 6.047859 8.245597 2.849226 4.820530 7.316931 26 C 3.619732 4.165591 4.409663 11.309559 4.257397 27 C 3.999058 4.543953 5.166954 11.523265 4.468963 28 C 4.960955 4.962654 6.509667 12.847502 5.122931 29 C 5.548114 5.067743 7.178358 13.907604 5.570630 30 C 5.277874 4.721650 6.658255 13.739233 5.396406 31 C 4.364537 4.257600 5.336226 12.502408 4.760038 32 H 2.094568 2.144718 6.883984 10.893645 1.077452 33 H 3.224338 2.147066 6.088773 12.467188 3.140598 34 H 3.498948 5.419215 1.960034 8.142844 4.746540 35 H 5.062978 5.866224 3.314876 10.914293 6.005421 36 H 7.352388 8.954751 3.340584 7.705766 8.583082 37 H 7.627538 9.513546 4.076030 5.620161 8.860635 38 H 8.843807 10.901006 5.825755 3.483337 10.020872 39 H 7.088594 9.347243 4.861746 3.484027 8.221141 40 H 5.504765 7.690486 2.492036 5.631846 6.768260 41 H 3.953476 4.920313 4.918823 10.748123 4.542343 42 H 6.459414 5.753515 8.246824 14.915404 6.336284 43 H 6.033154 5.189947 7.413491 14.629179 6.054687 44 H 3.283955 3.899515 3.763512 10.633282 4.107162 45 H 2.619188 4.195462 2.695979 8.930542 3.815039 46 H 5.622617 7.075327 2.924496 9.531893 6.711380 47 H 6.651653 7.841265 3.442856 10.486659 7.717980 48 H 5.879083 6.795457 4.132714 11.228076 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867004 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477767 17 C 7.054006 4.644576 4.772096 3.903874 4.682840 18 C 6.703065 4.263568 4.238172 3.656465 4.325925 19 C 10.730323 8.835646 8.880665 8.881278 9.192115 20 C 7.544540 5.242688 5.249537 4.912654 5.438129 21 C 8.531864 6.310372 6.508822 6.131028 6.724964 22 C 9.485903 7.381382 7.567707 7.321290 7.829311 23 C 9.564049 7.548440 7.584622 7.508222 7.869324 24 C 8.698098 6.686290 6.540806 6.558142 6.809207 25 C 7.652290 5.486140 5.286628 5.199985 5.509010 26 C 3.290227 2.527702 1.516850 2.516212 3.004202 27 C 4.024043 3.636016 2.525889 3.554996 3.567796 28 C 4.604441 4.771119 3.793533 4.696150 4.571904 29 C 4.615523 5.106207 4.334308 5.072639 5.081039 30 C 3.981936 4.383947 3.832051 4.406895 4.702359 31 C 3.265968 3.081816 2.546878 3.134166 3.707931 32 H 3.123256 4.454303 5.118621 6.635641 7.563238 33 H 1.077240 2.824274 3.703220 4.709219 5.898721 34 H 4.706195 2.637008 1.919493 2.478742 3.008487 35 H 4.633975 2.753436 2.157452 1.089591 2.153817 36 H 7.918483 5.584725 5.821824 4.936868 5.688527 37 H 8.708497 6.490306 6.815700 6.306893 7.008867 38 H 10.312417 8.254325 8.534756 8.253613 8.805084 39 H 9.001206 7.130232 6.869227 7.025201 7.145076 40 H 7.109495 4.979101 4.551634 4.566326 4.737929 41 H 4.533125 3.895093 2.722534 3.780232 3.653966 42 H 5.438909 6.153212 5.413662 6.115908 6.037263 43 H 4.436854 5.042090 4.676264 5.095518 5.453601 44 H 2.638819 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846668 4.213364 46 H 6.184328 4.175263 2.772265 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818613 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763893 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257517 6.734458 27 C 4.827997 7.187676 6.529842 10.533346 7.362477 28 C 6.071486 8.466738 7.874486 11.876150 8.738685 29 C 6.522988 8.911739 8.507678 12.897963 9.517528 30 C 5.829317 8.135360 7.910536 12.681643 9.046932 31 C 4.500261 6.782292 6.560243 11.425893 7.714581 32 H 7.059790 8.502702 7.734106 10.106499 8.040400 33 H 5.473847 7.181853 7.017179 11.439860 8.010389 34 H 2.469331 4.213052 3.202400 7.087679 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718319 2.721996 4.570514 2.155850 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756442 4.032819 2.677115 4.580161 2.144446 41 H 4.847722 7.102202 6.268086 9.800301 6.919752 42 H 7.580171 9.971501 9.579679 13.920240 10.585969 43 H 6.474828 8.685095 8.601759 13.554558 9.808969 44 H 3.044481 4.662473 4.599507 9.535000 5.743888 45 H 2.632089 3.930149 3.455486 7.854075 4.314705 46 H 2.745149 4.782145 4.140264 8.473060 5.014229 47 H 2.699052 4.526409 4.395795 9.382491 5.560952 48 H 3.427902 5.713558 5.374887 10.150476 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053638 8.999000 7.884251 6.673720 27 C 8.706279 9.618476 9.368538 8.137972 7.045781 28 C 10.083275 10.999947 10.732039 9.483123 8.411856 29 C 10.820290 11.833701 11.693542 10.504164 9.355612 30 C 10.279740 11.387015 11.407198 10.315785 9.085069 31 C 8.923798 10.050479 10.126112 9.084356 7.825467 32 H 8.968593 9.532322 9.245827 8.346876 7.705911 33 H 8.978019 10.028308 10.214286 9.379841 8.252101 34 H 5.148617 6.027085 5.843525 4.702639 3.516907 35 H 6.802564 8.064266 8.377794 7.511425 6.139609 36 H 2.909714 4.235069 5.267347 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086424 8.704382 7.417399 6.422617 42 H 11.894836 12.899581 12.733646 11.524860 10.396035 43 H 10.990782 12.148264 12.253188 11.211720 9.951171 44 H 6.708184 7.877792 8.206350 7.444973 6.197161 45 H 5.311063 6.356378 6.568021 5.796248 4.630520 46 H 6.362419 7.338233 7.212564 6.061862 4.842147 47 H 6.749061 7.894646 8.044980 7.085646 5.785047 48 H 7.780546 8.868214 8.852700 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137127 5.136038 5.710477 6.256669 6.252349 33 H 3.395647 4.310085 4.739985 4.451019 3.559703 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234966 8.256364 9.528702 9.938640 9.113834 37 H 8.326462 9.154182 10.513570 11.136009 10.473278 38 H 10.034373 10.646041 12.028427 12.830134 12.335315 39 H 8.099983 8.171427 9.468229 10.583384 10.535058 40 H 5.844672 6.096441 7.444641 8.443670 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433328 5.668801 6.124722 5.451711 46 H 3.360036 3.611560 4.716418 5.485148 5.324307 47 H 3.995878 4.610888 5.522434 5.912917 5.448100 48 H 2.664135 3.038784 3.795157 4.214826 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715425 0.000000 33 H 2.933258 4.152841 0.000000 34 H 4.416138 5.390216 5.247598 0.000000 35 H 2.804533 7.004066 4.398964 3.488093 0.000000 36 H 7.763945 9.350270 8.015662 5.249465 5.199872 37 H 9.099229 9.418024 9.050838 5.696301 6.829037 38 H 10.984219 10.354160 10.832767 7.057172 8.936682 39 H 9.376420 8.350450 9.752195 4.963179 8.037911 40 H 7.066491 7.169744 7.724091 2.689777 5.584947 41 H 3.358345 5.063937 5.009552 3.154515 4.414017 42 H 3.376744 6.940005 5.224814 6.904382 5.947382 43 H 2.129402 6.930890 3.786192 6.532395 4.530778 44 H 2.972308 5.153515 2.540643 3.533887 2.451023 45 H 4.130951 4.682945 3.704679 2.395971 3.255688 46 H 4.353305 7.438579 6.392962 2.552153 3.054041 47 H 4.500929 8.579365 6.691770 3.836273 2.508405 48 H 3.199529 7.594392 5.775799 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175457 8.844518 10.137683 7.346899 5.421265 42 H 10.993849 12.214003 13.900790 11.565356 9.465178 43 H 9.610829 11.099784 13.062899 11.484730 9.181670 44 H 5.522422 6.720086 8.685372 7.982325 5.776424 45 H 4.826696 5.504169 7.207133 6.317732 4.271506 46 H 5.799772 6.801710 8.358182 6.287592 3.971242 47 H 5.429596 6.936217 8.818137 7.500443 5.133904 48 H 6.718157 8.072202 9.856826 7.990613 5.625320 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246956 4.715951 0.000000 45 H 4.478451 7.181604 6.118475 1.767023 0.000000 46 H 3.371164 6.436784 6.187897 4.651745 4.332315 47 H 4.719870 6.816326 6.074713 4.766474 4.906614 48 H 3.315582 5.103886 4.705182 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838776561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440245809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000032 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2112 312. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000122 0.000005906 0.000002288 2 9 0.000002967 0.000004429 0.000002055 3 9 -0.000002864 -0.000002581 -0.000001377 4 8 -0.000001150 -0.000001354 -0.000000633 5 7 0.000005060 -0.000001177 0.000000026 6 7 0.000004796 -0.000003909 -0.000001029 7 7 0.000007496 -0.000003107 -0.000000290 8 7 -0.000001568 0.000001360 0.000000379 9 7 -0.000003738 -0.000007573 -0.000003433 10 6 0.000006452 -0.000005055 -0.000001148 11 6 0.000006600 -0.000000968 0.000000359 12 6 0.000003220 0.000000508 0.000000598 13 6 0.000000355 0.000000748 0.000000260 14 6 -0.000001216 0.000003317 0.000001205 15 6 -0.000004227 0.000003499 0.000000919 16 6 -0.000000920 0.000003164 0.000001182 17 6 -0.000000259 0.000004164 0.000001570 18 6 -0.000001058 0.000001798 0.000000567 19 6 -0.000003166 -0.000006105 -0.000002650 20 6 -0.000001659 -0.000000193 -0.000000258 21 6 -0.000000862 0.000000013 -0.000000105 22 6 -0.000001411 -0.000001838 -0.000000908 23 6 -0.000002751 -0.000004029 -0.000001925 24 6 -0.000003529 -0.000004306 -0.000002132 25 6 -0.000002955 -0.000002398 -0.000001286 26 6 0.000000150 0.000000899 0.000000341 27 6 -0.000001325 -0.000000945 -0.000000516 28 6 -0.000001480 -0.000000852 -0.000000385 29 6 -0.000000116 0.000001022 0.000000314 30 6 0.000001386 0.000002776 0.000001227 31 6 0.000001441 0.000002670 0.000001239 32 1 0.000006826 -0.000006901 -0.000001943 33 1 0.000007090 0.000000890 0.000001189 34 1 -0.000001336 -0.000001237 -0.000000624 35 1 -0.000000163 0.000004910 0.000001905 36 1 0.000000168 0.000005080 0.000002022 37 1 0.000000211 0.000001690 0.000000696 38 1 -0.000000755 -0.000001679 -0.000000720 39 1 -0.000004545 -0.000005995 -0.000002872 40 1 -0.000003609 -0.000002589 -0.000001411 41 1 -0.000002429 -0.000002362 -0.000001233 42 1 -0.000000260 0.000001006 0.000000363 43 1 0.000002452 0.000004234 0.000001943 44 1 0.000004137 0.000002405 0.000001400 45 1 0.000003260 0.000000106 0.000000417 46 1 -0.000005241 0.000001801 0.000000105 47 1 -0.000005181 0.000005176 0.000001421 48 1 -0.000004418 0.000003580 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007573 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000039 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -1.12D-10 DEPred=-1.86D-11 R= 6.03D+00 Trust test= 6.03D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.33868914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 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1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 -0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -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 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.581250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103405 6.707353 2 9 0 -1.696995 11.031345 3.033327 3 9 0 2.321677 9.168306 -0.073682 4 8 0 1.177104 8.315071 4.493224 5 7 0 1.079506 11.286942 4.980477 6 7 0 2.365785 11.070333 5.323337 7 7 0 2.157521 13.025853 4.211457 8 7 0 -0.480711 7.326352 6.511796 9 7 0 3.577543 4.015335 12.028175 10 6 0 2.968085 12.140441 4.841963 11 6 0 0.976241 12.449067 4.316305 12 6 0 0.046943 10.313908 5.241102 13 6 0 0.063436 9.133604 4.239868 14 6 0 -1.258354 8.319582 4.396127 15 6 0 -1.263086 7.089965 3.487259 16 6 0 -1.428190 7.895636 5.824558 17 6 0 -2.170588 7.374864 8.072478 18 6 0 -0.877310 7.027772 7.795505 19 6 0 2.820984 4.525319 11.312754 20 6 0 0.069019 6.385150 8.712402 21 6 0 -0.209783 6.269742 10.078394 22 6 0 0.686048 5.658915 10.933822 23 6 0 1.889905 5.153190 10.432340 24 6 0 2.181788 5.265552 9.070270 25 6 0 1.276012 5.876124 8.223187 26 6 0 0.193143 9.629451 2.812231 27 6 0 1.221571 9.170870 1.995441 28 6 0 1.318250 9.627108 0.694055 29 6 0 0.425107 10.532928 0.153633 30 6 0 -0.603142 11.000376 0.960318 31 6 0 -0.697117 10.542556 2.259212 32 1 0 4.028946 12.289682 4.956868 33 1 0 0.036000 12.825316 3.949112 34 1 0 0.990444 7.853026 5.328551 35 1 0 -2.085185 8.975602 4.125578 36 1 0 -2.727384 7.232323 8.982245 37 1 0 -1.128334 6.670733 10.482282 38 1 0 0.463855 5.576405 11.987643 39 1 0 3.111364 4.873658 8.683865 40 1 0 1.495461 5.957862 7.169243 41 1 0 1.937461 8.463524 2.382123 42 1 0 0.535748 10.864257 -0.867921 43 1 0 -1.327365 11.713830 0.596306 44 1 0 -0.907521 10.831607 5.209946 45 1 0 0.199428 9.921284 6.243553 46 1 0 -0.412947 6.452158 3.721824 47 1 0 -2.178843 6.518878 3.627755 48 1 0 -1.198185 7.387804 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646709 4.215435 4.784840 0.000000 5 N 5.382835 3.400835 5.619264 3.013131 0.000000 6 N 6.202823 4.663887 5.722540 3.113442 1.348698 7 N 7.487706 4.497037 5.768018 4.819967 2.185708 8 N 2.551088 5.225520 7.390175 2.792945 4.523879 9 N 9.328286 12.567912 13.213071 9.001406 10.430076 10 C 7.365009 5.124863 5.780570 4.238241 2.077108 11 C 6.296666 3.286663 5.643189 4.142653 1.342506 12 C 3.966934 2.903499 5.893535 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789313 2.437397 3.822601 15 C 3.752915 3.991091 5.463545 2.909876 5.033095 16 C 1.731084 4.206649 7.104254 2.955661 4.301390 17 C 1.711817 6.243972 9.474007 4.990200 5.952137 18 C 2.538353 6.275255 8.760110 4.096684 5.467545 19 C 8.171468 11.458160 12.306810 7.973114 9.426029 20 C 3.975386 7.547041 9.487661 4.770106 6.243069 21 C 4.688070 8.632360 10.857008 6.107450 7.267965 22 C 6.059507 9.846812 11.668601 6.984096 8.201939 23 C 6.748947 10.107618 11.255402 6.765993 8.246361 24 C 6.284006 9.205107 9.942983 5.590912 7.361968 25 C 4.971932 7.896184 8.987208 4.457675 6.311160 26 C 5.204324 2.363644 3.615496 2.349790 2.869530 27 C 6.352254 3.613391 2.343398 2.640699 3.661745 28 C 7.503184 4.066421 1.344167 4.021822 4.602767 29 C 7.741322 3.611699 2.347519 4.931171 4.929016 30 C 6.834382 2.344107 3.602805 4.781377 4.367505 31 C 5.531725 1.355701 4.055130 3.669497 3.334034 32 H 8.284728 6.170074 6.161509 4.913807 3.115324 33 H 6.208079 2.657116 5.897535 4.684068 2.125844 34 H 4.137667 4.753114 5.717190 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011036 36 H 2.442263 7.133294 10.547552 6.047204 6.851751 37 H 4.410327 8.650158 11.382830 6.624780 7.513575 38 H 6.752839 10.705391 12.721195 8.010950 9.060333 39 H 7.106809 9.641887 9.785818 5.757269 7.679436 40 H 4.915328 7.282706 7.965522 3.580343 5.776055 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765269 4.498088 2.587781 5.970893 5.888811 43 H 7.270606 2.557632 4.499343 5.745425 5.019583 44 H 3.696758 2.323969 6.411788 3.345491 2.051405 45 H 3.625320 3.890270 6.706592 2.568934 2.057892 46 H 4.223604 4.805388 5.409389 2.567832 5.214092 47 H 3.538164 4.576885 6.401155 3.903553 5.931368 48 H 4.648458 3.724718 4.678648 3.272330 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688507 0.000000 9 N 9.807966 12.012783 7.606753 0.000000 10 C 1.318946 1.355915 6.152884 10.864181 0.000000 11 C 2.201330 1.318749 5.760650 11.720389 2.083029 12 C 2.440485 3.587388 3.289160 9.909667 3.468228 13 C 3.197755 4.419909 2.953627 9.960087 4.223810 14 C 4.643353 5.818186 2.463187 10.008026 5.714938 15 C 5.690625 6.889105 3.133020 10.287482 6.726465 16 C 4.972340 6.463632 1.301575 8.865605 6.189595 17 C 6.464747 8.097758 2.300820 7.744351 7.717054 18 C 5.742089 7.617912 1.376355 6.843681 7.046266 19 C 8.883554 11.096291 6.464997 1.159436 9.994142 20 C 6.221883 8.289709 2.455755 5.377742 7.517197 21 C 7.231168 9.255815 3.729672 4.819526 8.484349 22 C 7.973863 10.081031 4.867853 3.501386 9.183061 23 C 7.832047 10.037421 5.070810 2.586412 9.013128 24 C 6.911501 9.155923 4.228663 3.501482 8.109312 25 C 6.047854 8.245584 2.849227 4.820530 7.316930 26 C 3.619691 4.165592 4.409662 11.309557 4.257368 27 C 3.999009 4.543965 5.166959 11.523276 4.468931 28 C 4.960895 4.962657 6.509673 12.847516 5.122884 29 C 5.548051 5.067728 7.178361 13.907610 5.570571 30 C 5.277817 4.721623 6.658253 13.739227 5.396348 31 C 4.364491 4.257579 5.336222 12.502398 4.759994 32 H 2.094568 2.144718 6.883999 10.893666 1.077452 33 H 3.224338 2.147066 6.088755 12.467138 3.140598 34 H 3.498950 5.419235 1.960038 8.142844 4.746552 35 H 5.062969 5.866213 3.314875 10.914292 6.005410 36 H 7.352435 8.954758 3.340584 7.705764 8.583119 37 H 7.627586 9.513550 4.076029 5.620160 8.860675 38 H 8.843842 10.901002 5.825755 3.483337 10.020902 39 H 7.088569 9.347220 4.861748 3.484028 8.221124 40 H 5.504743 7.690469 2.492039 5.631846 6.768245 41 H 3.953436 4.920339 4.918832 10.748143 4.542325 42 H 6.459348 5.753497 8.246828 14.915412 6.336219 43 H 6.033098 5.189908 7.413488 14.629168 6.054625 44 H 3.283958 3.899510 3.763482 10.633231 4.107162 45 H 2.619201 4.195460 2.695963 8.930495 3.815045 46 H 5.622609 7.075345 2.924508 9.531924 6.711382 47 H 6.651645 7.841267 3.442871 10.486695 7.717975 48 H 5.879057 6.795461 4.132723 11.228101 6.760457 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439673 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867015 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892140 2.503748 1.499663 2.477768 17 C 7.053999 4.644579 4.772100 3.903873 4.682838 18 C 6.703053 4.263557 4.238171 3.656466 4.325931 19 C 10.730291 8.835611 8.880658 8.881282 9.192139 20 C 7.544521 5.242667 5.249533 4.912655 5.438143 21 C 8.531845 6.310355 6.508821 6.131028 6.724974 22 C 9.485878 7.381360 7.567703 7.321291 7.829325 23 C 9.564020 7.548409 7.584616 7.508225 7.869345 24 C 8.698069 6.686254 6.540797 6.558147 6.809233 25 C 7.652265 5.486107 5.286620 5.199989 5.509033 26 C 3.290245 2.527700 1.516850 2.516212 3.004206 27 C 4.024073 3.636014 2.525889 3.554997 3.567801 28 C 4.604468 4.771117 3.793533 4.696152 4.571911 29 C 4.615536 5.106204 4.334308 5.072642 5.081048 30 C 3.981935 4.383943 3.832050 4.406897 4.702368 31 C 3.265967 3.081814 2.546878 3.134167 3.707938 32 H 3.123257 4.454303 5.118612 6.635636 7.563227 33 H 1.077240 2.824274 3.703246 4.709226 5.898744 34 H 4.706212 2.637002 1.919493 2.478745 3.008490 35 H 4.633968 2.753439 2.157452 1.089591 2.153816 36 H 7.918475 5.584730 5.821828 4.936867 5.688524 37 H 8.708481 6.490298 6.815702 6.306893 7.008870 38 H 10.312392 8.254306 8.534753 8.253614 8.805096 39 H 9.001174 7.130190 6.869214 7.025206 7.145106 40 H 7.109471 4.979063 4.551623 4.566332 4.737958 41 H 4.533162 3.895092 2.722534 3.780233 3.653969 42 H 5.438920 6.153208 5.413662 6.115911 6.037273 43 H 4.436842 5.042086 4.676263 5.095520 5.453610 44 H 2.638812 1.086272 2.183352 2.663767 4.134485 45 H 3.272217 1.087342 2.157241 2.846676 4.213368 46 H 6.184348 4.175262 2.772266 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818627 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722554 10.257515 6.734457 27 C 4.828000 7.187681 6.529848 10.533356 7.362484 28 C 6.071489 8.466742 7.874492 11.876162 8.738693 29 C 6.522990 8.911740 8.507680 12.897968 9.517531 30 C 5.829317 8.135358 7.910533 12.681638 9.046929 31 C 4.500260 6.782290 6.560238 11.425883 7.714574 32 H 7.059805 8.502746 7.734139 10.106522 8.040432 33 H 5.473836 7.181825 7.017150 11.439812 8.010353 34 H 2.469337 4.213063 3.202407 7.087680 3.801859 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825422 2.718317 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876124 4.619405 2.667718 3.397246 40 H 3.756445 4.032821 2.677116 4.580161 2.144447 41 H 4.847727 7.102211 6.268096 9.800319 6.919765 42 H 7.580173 9.971502 9.579682 13.920247 10.585973 43 H 6.474827 8.685091 8.601754 13.554548 9.808962 44 H 3.044465 4.662457 4.599478 9.534951 5.743850 45 H 2.632099 3.930166 3.455479 7.854031 4.314681 46 H 2.745148 4.782142 4.140271 8.473089 5.014245 47 H 2.699053 4.526406 4.395806 9.382525 5.560972 48 H 3.427902 5.713556 5.374892 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053637 8.998998 7.884248 6.673718 27 C 8.706288 9.618485 9.368548 8.137981 7.045788 28 C 10.083284 10.999957 10.732051 9.483135 8.411866 29 C 10.820292 11.833704 11.693546 10.504170 9.355617 30 C 10.279734 11.387010 11.407193 10.315782 9.085067 31 C 8.923791 10.050470 10.126103 9.084348 7.825460 32 H 8.968642 9.532366 9.245854 8.346884 7.705921 33 H 8.977976 10.028261 10.214241 9.379802 8.252067 34 H 5.148626 6.027092 5.843527 4.702636 3.516903 35 H 6.802561 8.064262 8.377793 7.511425 6.139610 36 H 2.909711 4.235066 5.267345 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136408 1.079647 41 H 8.285888 9.086442 8.704399 7.417414 6.422631 42 H 11.894839 12.899585 12.733653 11.524868 10.396042 43 H 10.990773 12.148253 12.253179 11.211713 9.951166 44 H 6.708148 7.877751 8.206304 7.444925 6.197117 45 H 5.311047 6.356352 6.567981 5.796199 4.630476 46 H 6.362432 7.338252 7.212591 6.061894 4.842176 47 H 6.749075 7.894666 8.045010 7.085683 5.785080 48 H 7.780555 8.868227 8.852720 7.736811 6.467268 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137088 5.135990 5.710408 6.256589 6.252276 33 H 3.395695 4.310148 4.740053 4.451079 3.559747 34 H 3.181704 3.591623 4.973266 5.855020 5.614872 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234968 8.256369 9.528706 9.938640 9.113832 37 H 8.326464 9.154191 10.513578 11.136010 10.473272 38 H 10.034373 10.646051 12.028437 12.830137 12.335308 39 H 8.099979 8.171436 9.468242 10.583391 10.535055 40 H 5.844669 6.096447 7.444651 8.443676 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899255 4.198109 5.176693 5.237500 4.263856 45 H 3.443715 4.433323 5.668794 6.124717 5.451709 46 H 3.360044 3.611570 4.716432 5.485162 5.324319 47 H 3.995880 4.610891 5.522440 5.912924 5.448107 48 H 2.664138 3.038786 3.795163 4.214836 3.949810 31 32 33 34 35 31 C 0.000000 32 H 5.715371 0.000000 33 H 2.933294 4.152841 0.000000 34 H 4.416138 5.390228 5.247617 0.000000 35 H 2.804532 7.004053 4.398961 3.488096 0.000000 36 H 7.763942 9.350322 8.015627 5.249475 5.199870 37 H 9.099222 9.418085 9.050794 5.696313 6.829031 38 H 10.984210 10.354214 10.832716 7.057181 8.936677 39 H 9.376412 8.350441 9.752159 4.963171 8.037913 40 H 7.066486 7.169735 7.724066 2.689765 5.584951 41 H 3.358345 5.063903 5.009615 3.154519 4.414016 42 H 3.376745 6.939916 5.224874 6.904384 5.947381 43 H 2.129402 6.930813 3.786221 6.532395 4.530778 44 H 2.972314 5.153517 2.540631 3.533877 2.451020 45 H 4.130950 4.682955 3.704668 2.395961 3.255701 46 H 4.353314 7.438577 6.392992 2.552157 3.054041 47 H 4.500933 8.579357 6.691782 3.836279 2.508404 48 H 3.199539 7.594366 5.775833 3.651987 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685988 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465912 0.000000 41 H 8.175466 8.844534 10.137701 7.346914 5.421276 42 H 10.993850 12.214005 13.900793 11.565365 9.465187 43 H 9.610823 11.099773 13.062887 11.484724 9.181668 44 H 5.522408 6.720057 8.685332 7.982275 5.776380 45 H 4.826715 5.504168 7.207112 6.317675 4.271454 46 H 5.799767 6.801717 8.358199 6.287629 3.971278 47 H 5.429591 6.936222 8.818154 7.500486 5.133944 48 H 6.718154 8.072205 9.856837 7.990642 5.625346 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246964 4.715958 0.000000 45 H 4.478445 7.181599 6.118473 1.767023 0.000000 46 H 3.371173 6.436800 6.187909 4.651740 4.332315 47 H 4.719873 6.816334 6.074720 4.766468 4.906622 48 H 3.315579 5.103897 4.705195 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844086345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445555489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000028 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000131 0.000005883 0.000002359 2 9 0.000002965 0.000004380 0.000002079 3 9 -0.000002923 -0.000002569 -0.000001303 4 8 -0.000001080 -0.000001439 -0.000000729 5 7 0.000004703 -0.000001510 0.000000084 6 7 0.000004712 -0.000003759 -0.000000910 7 7 0.000007856 -0.000003293 -0.000000482 8 7 -0.000001422 0.000001287 0.000000335 9 7 -0.000003661 -0.000007666 -0.000003380 10 6 0.000006404 -0.000004680 -0.000001169 11 6 0.000006697 -0.000000973 0.000000435 12 6 0.000003267 0.000000679 0.000000620 13 6 0.000000168 0.000000828 0.000000424 14 6 -0.000001158 0.000003207 0.000001070 15 6 -0.000004186 0.000003465 0.000000836 16 6 -0.000000925 0.000003395 0.000001176 17 6 -0.000000211 0.000004240 0.000001656 18 6 -0.000001168 0.000001797 0.000000584 19 6 -0.000003312 -0.000005961 -0.000002776 20 6 -0.000001645 -0.000000218 -0.000000296 21 6 -0.000000843 0.000000040 -0.000000091 22 6 -0.000001370 -0.000001889 -0.000000859 23 6 -0.000002710 -0.000004066 -0.000001870 24 6 -0.000003505 -0.000004313 -0.000002087 25 6 -0.000003041 -0.000002390 -0.000001279 26 6 0.000000095 0.000000808 0.000000382 27 6 -0.000001356 -0.000000920 -0.000000536 28 6 -0.000001450 -0.000000780 -0.000000609 29 6 -0.000000123 0.000000948 0.000000437 30 6 0.000001370 0.000002758 0.000001249 31 6 0.000001486 0.000002666 0.000001170 32 1 0.000006762 -0.000006957 -0.000001919 33 1 0.000007037 0.000000916 0.000001133 34 1 -0.000001412 -0.000001210 -0.000000645 35 1 -0.000000109 0.000004906 0.000001900 36 1 0.000000164 0.000005048 0.000001970 37 1 0.000000213 0.000001684 0.000000676 38 1 -0.000000745 -0.000001677 -0.000000764 39 1 -0.000004555 -0.000006009 -0.000002866 40 1 -0.000003622 -0.000002588 -0.000001440 41 1 -0.000002380 -0.000002406 -0.000001178 42 1 -0.000000252 0.000000996 0.000000376 43 1 0.000002455 0.000004232 0.000001934 44 1 0.000004283 0.000002444 0.000001461 45 1 0.000003238 0.000000069 0.000000393 46 1 -0.000005242 0.000001809 0.000000101 47 1 -0.000005187 0.000005204 0.000001444 48 1 -0.000004411 0.000003584 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007856 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000042 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 1.50D-10 DEPred=-1.58D-11 R=-9.46D+00 Trust test=-9.46D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.83722640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02856 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.765746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103433 6.707368 2 9 0 -1.697012 11.031333 3.033303 3 9 0 2.321690 9.168295 -0.073668 4 8 0 1.177106 8.315101 4.493242 5 7 0 1.079491 11.286962 4.980481 6 7 0 2.365757 11.070368 5.323400 7 7 0 2.157532 13.025850 4.211447 8 7 0 -0.480709 7.326358 6.511799 9 7 0 3.577541 4.015286 12.028145 10 6 0 2.968073 12.140462 4.842015 11 6 0 0.976250 12.449065 4.316268 12 6 0 0.046921 10.313933 5.241096 13 6 0 0.063431 9.133620 4.239872 14 6 0 -1.258353 8.319588 4.396132 15 6 0 -1.263071 7.089966 3.487271 16 6 0 -1.428187 7.895649 5.824565 17 6 0 -2.170577 7.374889 8.072491 18 6 0 -0.877304 7.027783 7.795511 19 6 0 2.820983 4.525281 11.312732 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209767 6.269750 10.078396 22 6 0 0.686062 5.658911 10.933817 23 6 0 1.889906 5.153165 10.432325 24 6 0 2.181779 5.265520 9.070252 25 6 0 1.276004 5.876105 8.223176 26 6 0 0.193140 9.629455 2.812231 27 6 0 1.221575 9.170874 1.995451 28 6 0 1.318255 9.627096 0.694059 29 6 0 0.425106 10.532902 0.153623 30 6 0 -0.603151 11.000349 0.960298 31 6 0 -0.697127 10.542544 2.259197 32 1 0 4.028929 12.289710 4.956959 33 1 0 0.036022 12.825299 3.949025 34 1 0 0.990442 7.853053 5.328566 35 1 0 -2.085189 8.975600 4.125578 36 1 0 -2.727370 7.232352 8.982260 37 1 0 -1.128309 6.670756 10.482292 38 1 0 0.463877 5.576407 11.987640 39 1 0 3.111344 4.873611 8.683839 40 1 0 1.495444 5.957837 7.169230 41 1 0 1.937470 8.463538 2.382143 42 1 0 0.535747 10.864219 -0.867934 43 1 0 -1.327379 11.713793 0.596275 44 1 0 -0.907542 10.831634 5.209920 45 1 0 0.199390 9.921318 6.243553 46 1 0 -0.412925 6.452170 3.721840 47 1 0 -2.178822 6.518871 3.627770 48 1 0 -1.198173 7.387800 2.442303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646701 4.215436 4.784838 0.000000 5 N 5.382815 3.400856 5.619273 3.013119 0.000000 6 N 6.202784 4.663922 5.722602 3.113447 1.348698 7 N 7.487696 4.497070 5.768006 4.819938 2.185708 8 N 2.551088 5.225531 7.390165 2.792944 4.523885 9 N 9.328286 12.567937 13.213044 9.001403 10.430105 10 C 7.364979 5.124903 5.780617 4.238230 2.077108 11 C 6.296665 3.286684 5.643155 4.142622 1.342506 12 C 3.966917 2.903501 5.893537 2.414940 1.442534 13 C 3.993451 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789311 2.437398 3.822602 15 C 3.752927 3.991086 5.463538 2.909879 5.033095 16 C 1.731084 4.206653 7.104249 2.955657 4.301387 17 C 1.711817 6.243979 9.474000 4.990191 5.952124 18 C 2.538353 6.275266 8.760099 4.096678 5.467544 19 C 8.171468 11.458183 12.306785 7.973111 9.426055 20 C 3.975386 7.547057 9.487645 4.770101 6.243078 21 C 4.688072 8.632376 10.856991 6.107440 7.267967 22 C 6.059509 9.846832 11.668581 6.984087 8.201948 23 C 6.748947 10.107639 11.255380 6.765990 8.246383 24 C 6.284005 9.205128 9.942962 5.590915 7.361998 25 C 4.971930 7.896201 8.987191 4.457678 6.311186 26 C 5.204320 2.363644 3.615496 2.349790 2.869540 27 C 6.352251 3.613391 2.343398 2.640698 3.661752 28 C 7.503182 4.066421 1.344167 4.021821 4.602779 29 C 7.741322 3.611699 2.347519 4.931170 4.929035 30 C 6.834382 2.344107 3.602805 4.781377 4.367528 31 C 5.531723 1.355701 4.055129 3.669497 3.334054 32 H 8.284690 6.170119 6.161583 4.913801 3.115324 33 H 6.208096 2.657116 5.897458 4.684029 2.125844 34 H 4.137656 4.753116 5.717186 0.972676 3.452654 35 H 2.845103 2.360040 6.090269 3.348731 4.011041 36 H 2.442264 7.133302 10.547545 6.047194 6.851736 37 H 4.410330 8.650173 11.382815 6.624766 7.513564 38 H 6.752841 10.705412 12.721175 8.010939 9.060337 39 H 7.106807 9.641909 9.785796 5.757277 7.679476 40 H 4.915324 7.282722 7.965506 3.580355 5.776089 41 H 6.501101 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970892 5.888831 43 H 7.270608 2.557632 4.499343 5.745425 5.019609 44 H 3.696757 2.323964 6.411781 3.345493 2.051406 45 H 3.625284 3.890268 6.706600 2.568939 2.057890 46 H 4.223617 4.805383 5.409375 2.567834 5.214087 47 H 3.538182 4.576883 6.401149 3.903555 5.931368 48 H 4.648468 3.724709 4.678644 3.272337 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688509 0.000000 9 N 9.807967 12.012805 7.606751 0.000000 10 C 1.318946 1.355915 6.152875 10.864180 0.000000 11 C 2.201330 1.318749 5.760660 11.720427 2.083028 12 C 2.440485 3.587388 3.289177 9.909706 3.468227 13 C 3.197770 4.419901 2.953631 9.960096 4.223816 14 C 4.643360 5.818186 2.463185 10.008022 5.714942 15 C 5.690639 6.889099 3.133009 10.287455 6.726472 16 C 4.972325 6.463629 1.301575 8.865604 6.189584 17 C 6.464704 8.097751 2.300820 7.744352 7.717020 18 C 5.742061 7.617910 1.376355 6.843681 7.046244 19 C 8.883551 11.096310 6.464995 1.159436 9.994138 20 C 6.221863 8.289714 2.455755 5.377742 7.517179 21 C 7.231131 9.255815 3.729671 4.819526 8.484316 22 C 7.973833 10.081036 4.867852 3.501387 9.183035 23 C 7.832039 10.037436 5.070809 2.586412 9.013120 24 C 6.911512 9.155943 4.228661 3.501481 8.109320 25 C 6.047862 8.245601 2.849226 4.820530 7.316934 26 C 3.619733 4.165591 4.409663 11.309559 4.257398 27 C 3.999060 4.543952 5.166953 11.523264 4.468964 28 C 4.960957 4.962654 6.509667 12.847501 5.122934 29 C 5.548116 5.067744 7.178358 13.907604 5.570633 30 C 5.277876 4.721652 6.658255 13.739233 5.396409 31 C 4.364539 4.257601 5.336226 12.502409 4.760040 32 H 2.094568 2.144718 6.883983 10.893646 1.077452 33 H 3.224338 2.147066 6.088774 12.467192 3.140598 34 H 3.498948 5.419215 1.960033 8.142844 4.746539 35 H 5.062979 5.866224 3.314876 10.914293 6.005422 36 H 7.352385 8.954750 3.340584 7.705766 8.583079 37 H 7.627532 9.513542 4.076029 5.620161 8.860629 38 H 8.843803 10.901003 5.825754 3.483337 10.020867 39 H 7.088600 9.347249 4.861746 3.484027 8.221147 40 H 5.504771 7.690491 2.492036 5.631846 6.768266 41 H 3.953478 4.920312 4.918823 10.748122 4.542343 42 H 6.459416 5.753516 8.246824 14.915403 6.336286 43 H 6.033156 5.189949 7.413492 14.629180 6.054690 44 H 3.283955 3.899515 3.763513 10.633285 4.107162 45 H 2.619188 4.195462 2.695980 8.930545 3.815038 46 H 5.622618 7.075326 2.924495 9.531890 6.711380 47 H 6.651654 7.841265 3.442855 10.486656 7.717980 48 H 5.879084 6.795457 4.132714 11.228075 6.760475 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867004 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477768 17 C 7.054006 4.644575 4.772096 3.903874 4.682841 18 C 6.703066 4.263568 4.238172 3.656465 4.325924 19 C 10.730326 8.835648 8.880666 8.881278 9.192113 20 C 7.544541 5.242689 5.249537 4.912653 5.438128 21 C 8.531864 6.310371 6.508821 6.131027 6.724964 22 C 9.485903 7.381382 7.567706 7.321289 7.829310 23 C 9.564051 7.548442 7.584623 7.508221 7.869323 24 C 8.698102 6.686294 6.540808 6.558142 6.809205 25 C 7.652293 5.486143 5.286630 5.199985 5.509007 26 C 3.290226 2.527702 1.516850 2.516212 3.004202 27 C 4.024042 3.636016 2.525889 3.554996 3.567796 28 C 4.604440 4.771119 3.793533 4.696150 4.571904 29 C 4.615523 5.106207 4.334308 5.072639 5.081039 30 C 3.981936 4.383947 3.832051 4.406895 4.702359 31 C 3.265969 3.081817 2.546878 3.134166 3.707931 32 H 3.123256 4.454303 5.118622 6.635642 7.563239 33 H 1.077241 2.824274 3.703219 4.709219 5.898720 34 H 4.706195 2.637008 1.919494 2.478742 3.008486 35 H 4.633975 2.753436 2.157452 1.089591 2.153817 36 H 7.918483 5.584724 5.821824 4.936868 5.688528 37 H 8.708494 6.490303 6.815698 6.306893 7.008867 38 H 10.312415 8.254324 8.534755 8.253612 8.805084 39 H 9.001211 7.130237 6.869228 7.025201 7.145073 40 H 7.109500 4.979106 4.551637 4.566326 4.737926 41 H 4.533123 3.895093 2.722534 3.780232 3.653966 42 H 5.438909 6.153212 5.413662 6.115908 6.037263 43 H 4.436855 5.042090 4.676264 5.095518 5.453601 44 H 2.638820 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846667 4.213364 46 H 6.184327 4.175263 2.772265 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818613 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521223 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827997 7.187675 6.529842 10.533345 7.362476 28 C 6.071486 8.466738 7.874486 11.876149 8.738684 29 C 6.522988 8.911739 8.507678 12.897963 9.517527 30 C 5.829317 8.135360 7.910536 12.681643 9.046932 31 C 4.500261 6.782292 6.560243 11.425893 7.714581 32 H 7.059789 8.502699 7.734105 10.106500 8.040399 33 H 5.473848 7.181854 7.017180 11.439864 8.010390 34 H 2.469330 4.213052 3.202400 7.087679 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718320 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619404 2.667718 3.397246 40 H 3.756442 4.032818 2.677115 4.580162 2.144446 41 H 4.847722 7.102201 6.268085 9.800299 6.919751 42 H 7.580171 9.971501 9.579679 13.920239 10.585968 43 H 6.474828 8.685095 8.601759 13.554559 9.808970 44 H 3.044481 4.662473 4.599508 9.535003 5.743890 45 H 2.632089 3.930148 3.455487 7.854078 4.314706 46 H 2.745149 4.782146 4.140263 8.473058 5.014228 47 H 2.699052 4.526410 4.395795 9.382488 5.560951 48 H 3.427902 5.713559 5.374886 10.150474 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015429 9.053637 8.999000 7.884252 6.673721 27 C 8.706278 9.618474 9.368537 8.137972 7.045781 28 C 10.083274 10.999945 10.732039 9.483123 8.411856 29 C 10.820289 11.833700 11.693541 10.504165 9.355612 30 C 10.279739 11.387015 11.407198 10.315786 9.085070 31 C 8.923798 10.050478 10.126113 9.084357 7.825468 32 H 8.968589 9.532318 9.245827 8.346879 7.705914 33 H 8.978019 10.028309 10.214289 9.379845 8.252104 34 H 5.148615 6.027084 5.843525 4.702640 3.516908 35 H 6.802564 8.064266 8.377794 7.511425 6.139609 36 H 2.909714 4.235069 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704381 7.417398 6.422617 42 H 11.894835 12.899580 12.733646 11.524860 10.396035 43 H 10.990782 12.148264 12.253189 11.211721 9.951172 44 H 6.708184 7.877793 8.206353 7.444977 6.197165 45 H 5.311062 6.356378 6.568023 5.796253 4.630524 46 H 6.362418 7.338232 7.212562 6.061859 4.842144 47 H 6.749061 7.894645 8.044978 7.085643 5.785044 48 H 7.780546 8.868213 8.852698 7.736785 6.467245 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137129 5.136040 5.710480 6.256672 6.252353 33 H 3.395645 4.310082 4.739981 4.451016 3.559701 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234966 8.256363 9.528701 9.938640 9.113834 37 H 8.326461 9.154180 10.513568 11.136007 10.473277 38 H 10.034372 10.646039 12.028425 12.830133 12.335314 39 H 8.099984 8.171428 9.468230 10.583385 10.535060 40 H 5.844673 6.096442 7.444642 8.443671 8.269332 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176686 5.237493 4.263849 45 H 3.443717 4.433328 5.668801 6.124722 5.451712 46 H 3.360036 3.611559 4.716418 5.485147 5.324306 47 H 3.995878 4.610888 5.522434 5.912917 5.448100 48 H 2.664135 3.038784 3.795157 4.214826 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715428 0.000000 33 H 2.933257 4.152841 0.000000 34 H 4.416138 5.390215 5.247597 0.000000 35 H 2.804533 7.004067 4.398965 3.488093 0.000000 36 H 7.763944 9.350267 8.015662 5.249464 5.199872 37 H 9.099228 9.418017 9.050836 5.696299 6.829036 38 H 10.984219 10.354155 10.832767 7.057171 8.936682 39 H 9.376422 8.350456 9.752200 4.963181 8.037911 40 H 7.066493 7.169750 7.724096 2.689780 5.584947 41 H 3.358345 5.063938 5.009549 3.154514 4.414018 42 H 3.376744 6.940009 5.224811 6.904381 5.947382 43 H 2.129402 6.930894 3.786191 6.532395 4.530778 44 H 2.972308 5.153515 2.540644 3.533887 2.451023 45 H 4.130951 4.682945 3.704680 2.395972 3.255687 46 H 4.353304 7.438579 6.392960 2.552153 3.054041 47 H 4.500929 8.579365 6.691770 3.836272 2.508406 48 H 3.199529 7.594394 5.775798 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285873 4.942337 2.465912 0.000000 41 H 8.175456 8.844516 10.137681 7.346899 5.421266 42 H 10.993849 12.214002 13.900788 11.565356 9.465179 43 H 9.610829 11.099783 13.062898 11.484731 9.181672 44 H 5.522422 6.720085 8.685372 7.982330 5.776429 45 H 4.826694 5.504166 7.207132 6.317738 4.271512 46 H 5.799773 6.801711 8.358182 6.287588 3.971238 47 H 5.429597 6.936218 8.818136 7.500439 5.133900 48 H 6.718157 8.072202 9.856826 7.990611 5.625318 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478451 7.181605 6.118475 1.767023 0.000000 46 H 3.371164 6.436784 6.187896 4.651745 4.332315 47 H 4.719871 6.816326 6.074713 4.766475 4.906614 48 H 3.315583 5.103885 4.705181 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838569700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440038955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000028 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3160 436. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 0.000005912 0.000002287 2 9 0.000002973 0.000004429 0.000002051 3 9 -0.000002866 -0.000002581 -0.000001377 4 8 -0.000001150 -0.000001344 -0.000000624 5 7 0.000005113 -0.000001079 -0.000000005 6 7 0.000004855 -0.000003931 -0.000000960 7 7 0.000007400 -0.000003123 -0.000000211 8 7 -0.000001579 0.000001347 0.000000371 9 7 -0.000003743 -0.000007565 -0.000003440 10 6 0.000006449 -0.000005114 -0.000001208 11 6 0.000006565 -0.000000934 0.000000279 12 6 0.000003212 0.000000486 0.000000600 13 6 0.000000342 0.000000723 0.000000253 14 6 -0.000001207 0.000003327 0.000001209 15 6 -0.000004220 0.000003494 0.000000921 16 6 -0.000000918 0.000003166 0.000001176 17 6 -0.000000273 0.000004157 0.000001564 18 6 -0.000001046 0.000001809 0.000000567 19 6 -0.000003174 -0.000006104 -0.000002652 20 6 -0.000001661 -0.000000195 -0.000000239 21 6 -0.000000867 0.000000013 -0.000000102 22 6 -0.000001410 -0.000001842 -0.000000917 23 6 -0.000002732 -0.000004035 -0.000001942 24 6 -0.000003527 -0.000004309 -0.000002111 25 6 -0.000002938 -0.000002407 -0.000001280 26 6 0.000000186 0.000000887 0.000000319 27 6 -0.000001319 -0.000000951 -0.000000521 28 6 -0.000001457 -0.000000879 -0.000000356 29 6 -0.000000124 0.000001031 0.000000308 30 6 0.000001370 0.000002790 0.000001221 31 6 0.000001414 0.000002695 0.000001247 32 1 0.000006844 -0.000006906 -0.000001935 33 1 0.000007109 0.000000879 0.000001200 34 1 -0.000001347 -0.000001232 -0.000000621 35 1 -0.000000160 0.000004910 0.000001903 36 1 0.000000165 0.000005083 0.000002026 37 1 0.000000215 0.000001686 0.000000695 38 1 -0.000000758 -0.000001679 -0.000000713 39 1 -0.000004549 -0.000005989 -0.000002870 40 1 -0.000003607 -0.000002587 -0.000001412 41 1 -0.000002443 -0.000002350 -0.000001239 42 1 -0.000000260 0.000001012 0.000000350 43 1 0.000002455 0.000004233 0.000001945 44 1 0.000004136 0.000002403 0.000001396 45 1 0.000003260 0.000000101 0.000000431 46 1 -0.000005242 0.000001802 0.000000106 47 1 -0.000005186 0.000005178 0.000001423 48 1 -0.000004418 0.000003583 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007565 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000046 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= -1.59D-10 DEPred=-1.77D-11 R= 8.99D+00 Trust test= 8.99D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.30752230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 -0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34613 0.00000 0.00000 0.00003 0.00003 -1.34610 D15 2.79843 0.00000 0.00000 0.00004 0.00004 2.79847 D16 0.75154 0.00000 0.00000 0.00004 0.00004 0.75157 D17 1.70918 0.00000 0.00000 0.00003 0.00003 1.70922 D18 -0.42944 0.00000 0.00000 0.00004 0.00004 -0.42941 D19 -2.47634 0.00000 0.00000 0.00004 0.00004 -2.47630 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13828 0.00000 0.00000 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0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.916113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103404 6.707352 2 9 0 -1.696994 11.031346 3.033328 3 9 0 2.321677 9.168306 -0.073683 4 8 0 1.177104 8.315069 4.493224 5 7 0 1.079507 11.286941 4.980477 6 7 0 2.365786 11.070331 5.323335 7 7 0 2.157521 13.025853 4.211457 8 7 0 -0.480711 7.326352 6.511796 9 7 0 3.577544 4.015337 12.028176 10 6 0 2.968086 12.140440 4.841960 11 6 0 0.976241 12.449066 4.316306 12 6 0 0.046944 10.313908 5.241102 13 6 0 0.063437 9.133603 4.239868 14 6 0 -1.258354 8.319582 4.396127 15 6 0 -1.263087 7.089966 3.487259 16 6 0 -1.428190 7.895636 5.824558 17 6 0 -2.170589 7.374863 8.072478 18 6 0 -0.877310 7.027771 7.795505 19 6 0 2.820984 4.525320 11.312755 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209785 6.269739 10.078394 22 6 0 0.686047 5.658914 10.933822 23 6 0 1.889905 5.153190 10.432340 24 6 0 2.181789 5.265555 9.070271 25 6 0 1.276013 5.876126 8.223188 26 6 0 0.193143 9.629451 2.812231 27 6 0 1.221570 9.170870 1.995441 28 6 0 1.318249 9.627108 0.694055 29 6 0 0.425107 10.532929 0.153633 30 6 0 -0.603142 11.000377 0.960319 31 6 0 -0.697116 10.542557 2.259212 32 1 0 4.028947 12.289681 4.956865 33 1 0 0.036000 12.825316 3.949115 34 1 0 0.990443 7.853025 5.328550 35 1 0 -2.085185 8.975603 4.125579 36 1 0 -2.727385 7.232322 8.982244 37 1 0 -1.128337 6.670728 10.482281 38 1 0 0.463852 5.576402 11.987642 39 1 0 3.111366 4.873663 8.683867 40 1 0 1.495463 5.957866 7.169244 41 1 0 1.937460 8.463523 2.382122 42 1 0 0.535748 10.864258 -0.867920 43 1 0 -1.327364 11.713832 0.596307 44 1 0 -0.907521 10.831607 5.209947 45 1 0 0.199430 9.921283 6.243553 46 1 0 -0.412948 6.452158 3.721823 47 1 0 -2.178844 6.518879 3.627755 48 1 0 -1.198186 7.387805 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784840 0.000000 5 N 5.382836 3.400834 5.619264 3.013132 0.000000 6 N 6.202825 4.663886 5.722538 3.113442 1.348698 7 N 7.487707 4.497036 5.768019 4.819968 2.185708 8 N 2.551088 5.225520 7.390175 2.792945 4.523879 9 N 9.328286 12.567912 13.213072 9.001406 10.430075 10 C 7.365011 5.124862 5.780569 4.238241 2.077108 11 C 6.296667 3.286662 5.643190 4.142653 1.342506 12 C 3.966935 2.903499 5.893535 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789313 2.437397 3.822600 15 C 3.752915 3.991091 5.463545 2.909876 5.033095 16 C 1.731084 4.206649 7.104254 2.955661 4.301391 17 C 1.711817 6.243972 9.474008 4.990200 5.952138 18 C 2.538353 6.275255 8.760110 4.096684 5.467545 19 C 8.171469 11.458159 12.306811 7.973114 9.426028 20 C 3.975386 7.547041 9.487661 4.770106 6.243069 21 C 4.688070 8.632360 10.857009 6.107451 7.267967 22 C 6.059507 9.846812 11.668602 6.984096 8.201940 23 C 6.748947 10.107618 11.255403 6.765993 8.246360 24 C 6.284006 9.205106 9.942983 5.590911 7.361966 25 C 4.971932 7.896183 8.987208 4.457674 6.311157 26 C 5.204324 2.363644 3.615496 2.349790 2.869530 27 C 6.352255 3.613391 2.343398 2.640699 3.661745 28 C 7.503184 4.066421 1.344167 4.021822 4.602766 29 C 7.741322 3.611699 2.347519 4.931171 4.929015 30 C 6.834382 2.344107 3.602805 4.781377 4.367504 31 C 5.531725 1.355701 4.055130 3.669497 3.334033 32 H 8.284730 6.170072 6.161506 4.913808 3.115324 33 H 6.208079 2.657115 5.897537 4.684069 2.125844 34 H 4.137668 4.753113 5.717190 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011036 36 H 2.442263 7.133295 10.547552 6.047204 6.851752 37 H 4.410327 8.650159 11.382832 6.624781 7.513578 38 H 6.752839 10.705392 12.721197 8.010951 9.060334 39 H 7.106809 9.641886 9.785818 5.757268 7.679432 40 H 4.915328 7.282704 7.965522 3.580342 5.776051 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765269 4.498088 2.587781 5.970893 5.888810 43 H 7.270607 2.557632 4.499343 5.745425 5.019582 44 H 3.696759 2.323969 6.411788 3.345491 2.051405 45 H 3.625322 3.890271 6.706592 2.568934 2.057892 46 H 4.223604 4.805388 5.409389 2.567832 5.214092 47 H 3.538163 4.576885 6.401155 3.903553 5.931368 48 H 4.648457 3.724718 4.678648 3.272330 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688507 0.000000 9 N 9.807965 12.012782 7.606753 0.000000 10 C 1.318946 1.355915 6.152884 10.864181 0.000000 11 C 2.201330 1.318749 5.760649 11.720388 2.083029 12 C 2.440485 3.587388 3.289159 9.909666 3.468228 13 C 3.197754 4.419910 2.953627 9.960087 4.223810 14 C 4.643353 5.818186 2.463187 10.008027 5.714938 15 C 5.690625 6.889105 3.133020 10.287483 6.726465 16 C 4.972340 6.463632 1.301575 8.865605 6.189595 17 C 6.464748 8.097759 2.300820 7.744351 7.717055 18 C 5.742090 7.617912 1.376355 6.843682 7.046267 19 C 8.883554 11.096291 6.464997 1.159436 9.994142 20 C 6.221884 8.289709 2.455755 5.377742 7.517198 21 C 7.231171 9.255817 3.729672 4.819526 8.484351 22 C 7.973865 10.081032 4.867853 3.501386 9.183064 23 C 7.832047 10.037421 5.070811 2.586412 9.013128 24 C 6.911499 9.155921 4.228663 3.501482 8.109311 25 C 6.047853 8.245582 2.849227 4.820530 7.316928 26 C 3.619690 4.165592 4.409662 11.309557 4.257366 27 C 3.999008 4.543965 5.166959 11.523276 4.468930 28 C 4.960894 4.962657 6.509673 12.847516 5.122882 29 C 5.548049 5.067727 7.178361 13.907610 5.570569 30 C 5.277816 4.721622 6.658254 13.739227 5.396346 31 C 4.364489 4.257578 5.336222 12.502398 4.759992 32 H 2.094568 2.144718 6.883999 10.893666 1.077452 33 H 3.224339 2.147066 6.088754 12.467136 3.140598 34 H 3.498951 5.419235 1.960038 8.142844 4.746553 35 H 5.062969 5.866213 3.314875 10.914292 6.005409 36 H 7.352437 8.954759 3.340584 7.705765 8.583120 37 H 7.627590 9.513554 4.076030 5.620160 8.860680 38 H 8.843846 10.901004 5.825755 3.483337 10.020906 39 H 7.088565 9.347216 4.861748 3.484028 8.221120 40 H 5.504739 7.690466 2.492038 5.631846 6.768241 41 H 3.953435 4.920340 4.918833 10.748143 4.542325 42 H 6.459346 5.753496 8.246828 14.915412 6.336217 43 H 6.033096 5.189907 7.413488 14.629168 6.054623 44 H 3.283959 3.899510 3.763481 10.633230 4.107162 45 H 2.619201 4.195460 2.695962 8.930493 3.815046 46 H 5.622609 7.075345 2.924509 9.531926 6.711381 47 H 6.651645 7.841267 3.442871 10.486696 7.717974 48 H 5.879057 6.795461 4.132723 11.228102 6.760456 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439673 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867015 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892140 2.503748 1.499663 2.477768 17 C 7.053999 4.644580 4.772100 3.903873 4.682837 18 C 6.703053 4.263556 4.238171 3.656466 4.325931 19 C 10.730290 8.835610 8.880658 8.881282 9.192140 20 C 7.544521 5.242666 5.249533 4.912655 5.438143 21 C 8.531846 6.310356 6.508821 6.131029 6.724974 22 C 9.485879 7.381360 7.567703 7.321291 7.829325 23 C 9.564019 7.548408 7.584615 7.508225 7.869347 24 C 8.698067 6.686252 6.540796 6.558147 6.809234 25 C 7.652263 5.486105 5.286619 5.199989 5.509034 26 C 3.290245 2.527700 1.516850 2.516213 3.004206 27 C 4.024074 3.636014 2.525889 3.554998 3.567801 28 C 4.604468 4.771117 3.793533 4.696152 4.571911 29 C 4.615536 5.106204 4.334308 5.072642 5.081048 30 C 3.981935 4.383943 3.832050 4.406897 4.702368 31 C 3.265967 3.081813 2.546878 3.134167 3.707938 32 H 3.123257 4.454303 5.118611 6.635635 7.563227 33 H 1.077240 2.824274 3.703247 4.709226 5.898744 34 H 4.706212 2.637002 1.919493 2.478745 3.008490 35 H 4.633968 2.753439 2.157452 1.089591 2.153816 36 H 7.918475 5.584730 5.821829 4.936867 5.688523 37 H 8.708484 6.490300 6.815703 6.306893 7.008870 38 H 10.312393 8.254307 8.534754 8.253614 8.805096 39 H 9.001171 7.130187 6.869213 7.025206 7.145108 40 H 7.109468 4.979060 4.551621 4.566332 4.737960 41 H 4.533163 3.895092 2.722534 3.780233 3.653969 42 H 5.438921 6.153208 5.413662 6.115911 6.037273 43 H 4.436841 5.042086 4.676263 5.095520 5.453611 44 H 2.638811 1.086272 2.183352 2.663767 4.134484 45 H 3.272217 1.087342 2.157241 2.846676 4.213368 46 H 6.184348 4.175262 2.772266 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818628 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734457 27 C 4.828000 7.187681 6.529848 10.533357 7.362485 28 C 6.071489 8.466742 7.874493 11.876163 8.738694 29 C 6.522990 8.911740 8.507681 12.897968 9.517531 30 C 5.829317 8.135358 7.910534 12.681638 9.046929 31 C 4.500260 6.782290 6.560238 11.425883 7.714574 32 H 7.059806 8.502748 7.734140 10.106523 8.040433 33 H 5.473836 7.181824 7.017149 11.439811 8.010352 34 H 2.469337 4.213063 3.202408 7.087680 3.801859 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825422 2.718317 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876125 4.619405 2.667718 3.397246 40 H 3.756445 4.032821 2.677117 4.580161 2.144447 41 H 4.847727 7.102211 6.268097 9.800320 6.919766 42 H 7.580173 9.971502 9.579682 13.920248 10.585973 43 H 6.474827 8.685091 8.601754 13.554547 9.808962 44 H 3.044465 4.662457 4.599477 9.534950 5.743849 45 H 2.632099 3.930167 3.455479 7.854029 4.314680 46 H 2.745148 4.782142 4.140272 8.473091 5.014246 47 H 2.699053 4.526405 4.395806 9.382526 5.560973 48 H 3.427902 5.713556 5.374893 10.150500 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998998 7.884248 6.673717 27 C 8.706289 9.618486 9.368548 8.137981 7.045788 28 C 10.083285 10.999958 10.732052 9.483135 8.411866 29 C 10.820293 11.833705 11.693547 10.504170 9.355617 30 C 10.279735 11.387010 11.407193 10.315781 9.085066 31 C 8.923792 10.050471 10.126103 9.084347 7.825459 32 H 8.968645 9.532369 9.245855 8.346882 7.705919 33 H 8.977976 10.028261 10.214240 9.379800 8.252065 34 H 5.148626 6.027093 5.843527 4.702635 3.516903 35 H 6.802561 8.064262 8.377793 7.511425 6.139610 36 H 2.909711 4.235066 5.267345 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086443 8.704400 7.417414 6.422631 42 H 11.894840 12.899586 12.733653 11.524868 10.396042 43 H 10.990773 12.148254 12.253179 11.211713 9.951165 44 H 6.708148 7.877751 8.206302 7.444923 6.197115 45 H 5.311048 6.356352 6.567979 5.796196 4.630473 46 H 6.362432 7.338253 7.212592 6.061896 4.842178 47 H 6.749075 7.894666 8.045011 7.085685 5.785082 48 H 7.780556 8.868228 8.852721 7.736813 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137087 5.135988 5.710405 6.256586 6.252274 33 H 3.395696 4.310150 4.740055 4.451081 3.559748 34 H 3.181704 3.591623 4.973266 5.855020 5.614872 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234969 8.256369 9.528706 9.938641 9.113832 37 H 8.326465 9.154192 10.513579 11.136011 10.473273 38 H 10.034374 10.646052 12.028439 12.830138 12.335309 39 H 8.099978 8.171435 9.468241 10.583391 10.535055 40 H 5.844667 6.096446 7.444650 8.443676 8.269330 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899255 4.198109 5.176693 5.237500 4.263856 45 H 3.443715 4.433322 5.668794 6.124717 5.451709 46 H 3.360044 3.611570 4.716432 5.485162 5.324319 47 H 3.995880 4.610892 5.522440 5.912924 5.448107 48 H 2.664138 3.038786 3.795163 4.214837 3.949810 31 32 33 34 35 31 C 0.000000 32 H 5.715369 0.000000 33 H 2.933295 4.152841 0.000000 34 H 4.416138 5.390229 5.247617 0.000000 35 H 2.804532 7.004053 4.398961 3.488096 0.000000 36 H 7.763942 9.350325 8.015627 5.249476 5.199870 37 H 9.099223 9.418090 9.050795 5.696314 6.829032 38 H 10.984211 10.354219 10.832717 7.057182 8.936678 39 H 9.376410 8.350438 9.752156 4.963170 8.037913 40 H 7.066485 7.169731 7.724063 2.689763 5.584951 41 H 3.358345 5.063902 5.009617 3.154519 4.414016 42 H 3.376745 6.939913 5.224876 6.904384 5.947381 43 H 2.129402 6.930811 3.786222 6.532395 4.530778 44 H 2.972315 5.153517 2.540631 3.533877 2.451020 45 H 4.130950 4.682956 3.704668 2.395960 3.255701 46 H 4.353314 7.438577 6.392993 2.552157 3.054041 47 H 4.500934 8.579356 6.691783 3.836279 2.508404 48 H 3.199539 7.594365 5.775834 3.651987 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685988 2.449231 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465911 0.000000 41 H 8.175466 8.844535 10.137703 7.346913 5.421275 42 H 10.993850 12.214006 13.900794 11.565365 9.465186 43 H 9.610823 11.099774 13.062887 11.484722 9.181667 44 H 5.522408 6.720058 8.685333 7.982272 5.776377 45 H 4.826716 5.504170 7.207113 6.317671 4.271450 46 H 5.799767 6.801717 8.358199 6.287632 3.971280 47 H 5.429591 6.936221 8.818154 7.500489 5.133947 48 H 6.718153 8.072205 9.856838 7.990644 5.625348 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246964 4.715958 0.000000 45 H 4.478445 7.181599 6.118473 1.767023 0.000000 46 H 3.371173 6.436800 6.187909 4.651740 4.332315 47 H 4.719873 6.816335 6.074720 4.766468 4.906622 48 H 3.315580 5.103897 4.705195 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844080764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445549903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000028 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2847 1479. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000138 0.000005882 0.000002355 2 9 0.000002971 0.000004377 0.000002077 3 9 -0.000002921 -0.000002569 -0.000001304 4 8 -0.000001090 -0.000001444 -0.000000726 5 7 0.000004671 -0.000001576 0.000000111 6 7 0.000004638 -0.000003753 -0.000000980 7 7 0.000007932 -0.000003298 -0.000000580 8 7 -0.000001419 0.000001306 0.000000321 9 7 -0.000003655 -0.000007674 -0.000003372 10 6 0.000006408 -0.000004607 -0.000001094 11 6 0.000006711 -0.000001009 0.000000525 12 6 0.000003287 0.000000710 0.000000612 13 6 0.000000170 0.000000856 0.000000417 14 6 -0.000001160 0.000003204 0.000001074 15 6 -0.000004185 0.000003463 0.000000832 16 6 -0.000000930 0.000003390 0.000001175 17 6 -0.000000208 0.000004248 0.000001668 18 6 -0.000001176 0.000001783 0.000000581 19 6 -0.000003327 -0.000005947 -0.000002794 20 6 -0.000001643 -0.000000218 -0.000000304 21 6 -0.000000835 0.000000037 -0.000000079 22 6 -0.000001356 -0.000001892 -0.000000857 23 6 -0.000002719 -0.000004065 -0.000001855 24 6 -0.000003509 -0.000004314 -0.000002084 25 6 -0.000003040 -0.000002391 -0.000001283 26 6 0.000000066 0.000000821 0.000000380 27 6 -0.000001384 -0.000000910 -0.000000510 28 6 -0.000001448 -0.000000773 -0.000000635 29 6 -0.000000126 0.000000950 0.000000439 30 6 0.000001368 0.000002751 0.000001267 31 6 0.000001522 0.000002626 0.000001173 32 1 0.000006758 -0.000006954 -0.000001923 33 1 0.000007030 0.000000920 0.000001128 34 1 -0.000001399 -0.000001215 -0.000000650 35 1 -0.000000106 0.000004898 0.000001903 36 1 0.000000162 0.000005044 0.000001973 37 1 0.000000208 0.000001691 0.000000675 38 1 -0.000000744 -0.000001674 -0.000000773 39 1 -0.000004556 -0.000006011 -0.000002868 40 1 -0.000003625 -0.000002588 -0.000001442 41 1 -0.000002370 -0.000002414 -0.000001174 42 1 -0.000000251 0.000000994 0.000000378 43 1 0.000002454 0.000004234 0.000001930 44 1 0.000004292 0.000002441 0.000001469 45 1 0.000003236 0.000000074 0.000000379 46 1 -0.000005244 0.000001809 0.000000100 47 1 -0.000005186 0.000005204 0.000001444 48 1 -0.000004410 0.000003582 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007932 RMS 0.000002883 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 0.000000049 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.60D-10 DEPred=-1.92D-11 R=-8.33D+00 Trust test=-8.33D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.02646597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -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 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.197918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103435 6.707369 2 9 0 -1.697013 11.031332 3.033301 3 9 0 2.321692 9.168295 -0.073667 4 8 0 1.177106 8.315103 4.493243 5 7 0 1.079489 11.286963 4.980482 6 7 0 2.365755 11.070371 5.323404 7 7 0 2.157532 13.025851 4.211446 8 7 0 -0.480709 7.326358 6.511799 9 7 0 3.577540 4.015282 12.028143 10 6 0 2.968071 12.140465 4.842019 11 6 0 0.976249 12.449065 4.316266 12 6 0 0.046920 10.313935 5.241096 13 6 0 0.063431 9.133621 4.239872 14 6 0 -1.258352 8.319588 4.396132 15 6 0 -1.263070 7.089966 3.487271 16 6 0 -1.428187 7.895649 5.824565 17 6 0 -2.170576 7.374891 8.072492 18 6 0 -0.877303 7.027784 7.795512 19 6 0 2.820983 4.525278 11.312730 20 6 0 0.069025 6.385151 8.712402 21 6 0 -0.209765 6.269753 10.078397 22 6 0 0.686064 5.658913 10.933817 23 6 0 1.889906 5.153164 10.432324 24 6 0 2.181776 5.265515 9.070250 25 6 0 1.276002 5.876100 8.223175 26 6 0 0.193140 9.629455 2.812231 27 6 0 1.221575 9.170874 1.995451 28 6 0 1.318256 9.627096 0.694060 29 6 0 0.425106 10.532901 0.153623 30 6 0 -0.603151 11.000347 0.960297 31 6 0 -0.697127 10.542543 2.259196 32 1 0 4.028927 12.289713 4.956965 33 1 0 0.036022 12.825298 3.949020 34 1 0 0.990442 7.853055 5.328567 35 1 0 -2.085189 8.975599 4.125577 36 1 0 -2.727368 7.232355 8.982261 37 1 0 -1.128304 6.670763 10.482293 38 1 0 0.463881 5.576411 11.987641 39 1 0 3.111341 4.873603 8.683837 40 1 0 1.495440 5.957830 7.169228 41 1 0 1.937471 8.463540 2.382145 42 1 0 0.535748 10.864218 -0.867935 43 1 0 -1.327380 11.713790 0.596273 44 1 0 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6.243979 9.474000 4.990190 5.952122 18 C 2.538353 6.275267 8.760098 4.096677 5.467544 19 C 8.171468 11.458184 12.306784 7.973111 9.426057 20 C 3.975386 7.547057 9.487645 4.770100 6.243078 21 C 4.688072 8.632376 10.856989 6.107439 7.267965 22 C 6.059509 9.846832 11.668579 6.984086 8.201947 23 C 6.748947 10.107640 11.255379 6.765990 8.246384 24 C 6.284004 9.205130 9.942961 5.590916 7.362002 25 C 4.971930 7.896203 8.987190 4.457679 6.311189 26 C 5.204319 2.363644 3.615496 2.349790 2.869540 27 C 6.352250 3.613391 2.343398 2.640698 3.661752 28 C 7.503182 4.066421 1.344167 4.021821 4.602780 29 C 7.741321 3.611699 2.347519 4.931170 4.929036 30 C 6.834382 2.344107 3.602805 4.781377 4.367529 31 C 5.531723 1.355701 4.055129 3.669497 3.334055 32 H 8.284687 6.170122 6.161587 4.913801 3.115324 33 H 6.208096 2.657116 5.897454 4.684027 2.125843 34 H 4.137656 4.753116 5.717186 0.972676 3.452654 35 H 2.845103 2.360040 6.090269 3.348731 4.011042 36 H 2.442264 7.133301 10.547545 6.047193 6.851733 37 H 4.410331 8.650172 11.382813 6.624763 7.513560 38 H 6.752841 10.705411 12.721172 8.010937 9.060334 39 H 7.106807 9.641911 9.785795 5.757279 7.679482 40 H 4.915324 7.282724 7.965507 3.580358 5.776096 41 H 6.501101 4.497448 2.583663 2.248760 3.931820 42 H 8.765269 4.498087 2.587781 5.970892 5.888832 43 H 7.270607 2.557632 4.499343 5.745425 5.019611 44 H 3.696756 2.323964 6.411781 3.345493 2.051406 45 H 3.625281 3.890268 6.706600 2.568939 2.057890 46 H 4.223618 4.805382 5.409374 2.567835 5.214086 47 H 3.538185 4.576882 6.401148 3.903555 5.931368 48 H 4.648469 3.724708 4.678644 3.272337 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688509 0.000000 9 N 9.807967 12.012807 7.606751 0.000000 10 C 1.318946 1.355915 6.152875 10.864181 0.000000 11 C 2.201330 1.318749 5.760661 11.720429 2.083028 12 C 2.440485 3.587388 3.289178 9.909708 3.468228 13 C 3.197771 4.419900 2.953631 9.960097 4.223817 14 C 4.643360 5.818186 2.463185 10.008022 5.714943 15 C 5.690639 6.889098 3.133008 10.287452 6.726473 16 C 4.972325 6.463629 1.301575 8.865604 6.189583 17 C 6.464700 8.097749 2.300820 7.744352 7.717017 18 C 5.742059 7.617910 1.376355 6.843681 7.046242 19 C 8.883552 11.096312 6.464995 1.159436 9.994138 20 C 6.221861 8.289714 2.455755 5.377741 7.517178 21 C 7.231126 9.255812 3.729671 4.819526 8.484312 22 C 7.973830 10.081034 4.867851 3.501387 9.183032 23 C 7.832039 10.037437 5.070809 2.586412 9.013120 24 C 6.911516 9.155947 4.228661 3.501481 8.109324 25 C 6.047865 8.245604 2.849226 4.820530 7.316937 26 C 3.619736 4.165591 4.409663 11.309559 4.257400 27 C 3.999063 4.543951 5.166953 11.523264 4.468967 28 C 4.960960 4.962653 6.509666 12.847500 5.122937 29 C 5.548120 5.067744 7.178358 13.907603 5.570637 30 C 5.277880 4.721653 6.658255 13.739234 5.396412 31 C 4.364542 4.257603 5.336226 12.502410 4.760043 32 H 2.094568 2.144718 6.883983 10.893646 1.077452 33 H 3.224338 2.147066 6.088775 12.467195 3.140598 34 H 3.498948 5.419214 1.960033 8.142844 4.746539 35 H 5.062979 5.866225 3.314876 10.914293 6.005423 36 H 7.352381 8.954748 3.340584 7.705766 8.583075 37 H 7.627525 9.513537 4.076029 5.620161 8.860622 38 H 8.843798 10.901000 5.825754 3.483337 10.020862 39 H 7.088606 9.347255 4.861746 3.484027 8.221154 40 H 5.504778 7.690498 2.492036 5.631846 6.768273 41 H 3.953480 4.920310 4.918823 10.748121 4.542345 42 H 6.459420 5.753517 8.246824 14.915403 6.336290 43 H 6.033159 5.189951 7.413492 14.629181 6.054694 44 H 3.283955 3.899515 3.763515 10.633289 4.107162 45 H 2.619187 4.195462 2.695981 8.930548 3.815038 46 H 5.622618 7.075326 2.924494 9.531888 6.711380 47 H 6.651654 7.841265 3.442853 10.486653 7.717981 48 H 5.879085 6.795457 4.132713 11.228072 6.760477 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439657 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867003 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477768 17 C 7.054005 4.644574 4.772095 3.903874 4.682841 18 C 6.703066 4.263568 4.238172 3.656465 4.325924 19 C 10.730328 8.835650 8.880666 8.881278 9.192111 20 C 7.544542 5.242690 5.249537 4.912653 5.438127 21 C 8.531862 6.310370 6.508820 6.131027 6.724964 22 C 9.485903 7.381382 7.567705 7.321289 7.829309 23 C 9.564053 7.548444 7.584623 7.508221 7.869321 24 C 8.698106 6.686298 6.540809 6.558142 6.809202 25 C 7.652297 5.486147 5.286631 5.199984 5.509005 26 C 3.290225 2.527702 1.516850 2.516212 3.004202 27 C 4.024040 3.636016 2.525889 3.554996 3.567796 28 C 4.604439 4.771119 3.793533 4.696150 4.571903 29 C 4.615522 5.106207 4.334308 5.072639 5.081038 30 C 3.981936 4.383947 3.832051 4.406895 4.702358 31 C 3.265969 3.081817 2.546878 3.134166 3.707930 32 H 3.123256 4.454303 5.118623 6.635642 7.563240 33 H 1.077241 2.824274 3.703218 4.709218 5.898719 34 H 4.706194 2.637009 1.919494 2.478742 3.008486 35 H 4.633976 2.753436 2.157452 1.089591 2.153817 36 H 7.918482 5.584722 5.821823 4.936868 5.688529 37 H 8.708491 6.490300 6.815696 6.306892 7.008867 38 H 10.312414 8.254323 8.534753 8.253612 8.805083 39 H 9.001217 7.130242 6.869231 7.025200 7.145070 40 H 7.109506 4.979111 4.551640 4.566326 4.737923 41 H 4.533121 3.895093 2.722533 3.780232 3.653966 42 H 5.438908 6.153212 5.413662 6.115908 6.037262 43 H 4.436855 5.042090 4.676264 5.095518 5.453600 44 H 2.638820 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846667 4.213364 46 H 6.184326 4.175263 2.772264 2.157932 1.088373 47 H 6.752459 4.686071 3.498469 2.163384 1.088343 48 H 5.818612 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521223 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827996 7.187675 6.529841 10.533345 7.362476 28 C 6.071486 8.466737 7.874485 11.876148 8.738684 29 C 6.522988 8.911738 8.507677 12.897962 9.517527 30 C 5.829317 8.135359 7.910536 12.681644 9.046932 31 C 4.500261 6.782292 6.560243 11.425894 7.714581 32 H 7.059789 8.502695 7.734102 10.106499 8.040397 33 H 5.473848 7.181854 7.017181 11.439867 8.010392 34 H 2.469330 4.213051 3.202399 7.087678 3.801853 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718320 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619404 2.667718 3.397246 40 H 3.756441 4.032818 2.677115 4.580162 2.144446 41 H 4.847722 7.102201 6.268085 9.800298 6.919750 42 H 7.580171 9.971500 9.579678 13.920239 10.585968 43 H 6.474828 8.685095 8.601759 13.554559 9.808970 44 H 3.044482 4.662473 4.599509 9.535006 5.743892 45 H 2.632088 3.930146 3.455486 7.854081 4.314707 46 H 2.745149 4.782147 4.140263 8.473055 5.014226 47 H 2.699052 4.526411 4.395794 9.382486 5.560950 48 H 3.427902 5.713559 5.374886 10.150472 6.474968 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.999000 7.884253 6.673722 27 C 8.706276 9.618473 9.368537 8.137972 7.045781 28 C 10.083272 10.999944 10.732038 9.483123 8.411856 29 C 10.820288 11.833699 11.693541 10.504165 9.355612 30 C 10.279738 11.387014 11.407199 10.315787 9.085071 31 C 8.923797 10.050478 10.126113 9.084358 7.825469 32 H 8.968584 9.532313 9.245826 8.346882 7.705917 33 H 8.978019 10.028310 10.214291 9.379849 8.252108 34 H 5.148614 6.027083 5.843525 4.702641 3.516909 35 H 6.802564 8.064265 8.377794 7.511425 6.139609 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285868 9.086421 8.704380 7.417398 6.422617 42 H 11.894834 12.899579 12.733645 11.524860 10.396036 43 H 10.990781 12.148264 12.253189 11.211722 9.951173 44 H 6.708184 7.877794 8.206355 7.444981 6.197169 45 H 5.311061 6.356378 6.568026 5.796257 4.630529 46 H 6.362418 7.338231 7.212560 6.061856 4.842141 47 H 6.749061 7.894644 8.044975 7.085639 5.785040 48 H 7.780546 8.868212 8.852696 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137132 5.136043 5.710484 6.256677 6.252357 33 H 3.395643 4.310079 4.739978 4.451013 3.559698 34 H 3.181703 3.591619 4.973263 5.855017 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256363 9.528701 9.938639 9.113834 37 H 8.326459 9.154178 10.513566 11.136006 10.473275 38 H 10.034371 10.646037 12.028424 12.830131 12.335313 39 H 8.099986 8.171429 9.468230 10.583386 10.535061 40 H 5.844675 6.096443 7.444643 8.443672 8.269334 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198103 5.176686 5.237492 4.263848 45 H 3.443718 4.433328 5.668801 6.124723 5.451712 46 H 3.360035 3.611559 4.716417 5.485147 5.324305 47 H 3.995878 4.610888 5.522433 5.912916 5.448100 48 H 2.664135 3.038784 3.795157 4.214826 3.949797 31 32 33 34 35 31 C 0.000000 32 H 5.715431 0.000000 33 H 2.933255 4.152841 0.000000 34 H 4.416138 5.390215 5.247596 0.000000 35 H 2.804533 7.004068 4.398965 3.488093 0.000000 36 H 7.763944 9.350262 8.015663 5.249463 5.199873 37 H 9.099226 9.418009 9.050835 5.696296 6.829036 38 H 10.984218 10.354148 10.832767 7.057169 8.936682 39 H 9.376423 8.350463 9.752206 4.963182 8.037911 40 H 7.066495 7.169756 7.724102 2.689783 5.584948 41 H 3.358345 5.063940 5.009545 3.154514 4.414018 42 H 3.376744 6.940014 5.224808 6.904381 5.947382 43 H 2.129402 6.930898 3.786190 6.532395 4.530778 44 H 2.972308 5.153515 2.540644 3.533888 2.451023 45 H 4.130951 4.682944 3.704680 2.395973 3.255687 46 H 4.353304 7.438580 6.392959 2.552152 3.054041 47 H 4.500929 8.579366 6.691769 3.836272 2.508406 48 H 3.199528 7.594395 5.775796 3.651986 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285873 4.942337 2.465912 0.000000 41 H 8.175456 8.844514 10.137679 7.346900 5.421267 42 H 10.993849 12.214000 13.900787 11.565357 9.465180 43 H 9.610829 11.099781 13.062898 11.484733 9.181673 44 H 5.522422 6.720083 8.685372 7.982335 5.776434 45 H 4.826692 5.504162 7.207131 6.317745 4.271519 46 H 5.799773 6.801711 8.358181 6.287584 3.971234 47 H 5.429599 6.936219 8.818137 7.500434 5.133895 48 H 6.718158 8.072202 9.856825 7.990608 5.625315 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715950 0.000000 45 H 4.478451 7.181605 6.118475 1.767023 0.000000 46 H 3.371164 6.436783 6.187895 4.651745 4.332315 47 H 4.719871 6.816326 6.074712 4.766475 4.906614 48 H 3.315583 5.103885 4.705180 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838425458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439894719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000028 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000118 0.000005911 0.000002286 2 9 0.000002970 0.000004430 0.000002048 3 9 -0.000002866 -0.000002581 -0.000001378 4 8 -0.000001145 -0.000001339 -0.000000622 5 7 0.000005163 -0.000001026 -0.000000021 6 7 0.000004872 -0.000003922 -0.000000897 7 7 0.000007342 -0.000003075 -0.000000106 8 7 -0.000001585 0.000001341 0.000000369 9 7 -0.000003745 -0.000007560 -0.000003444 10 6 0.000006468 -0.000005205 -0.000001297 11 6 0.000006533 -0.000000954 0.000000201 12 6 0.000003209 0.000000474 0.000000604 13 6 0.000000335 0.000000707 0.000000253 14 6 -0.000001205 0.000003337 0.000001213 15 6 -0.000004221 0.000003492 0.000000922 16 6 -0.000000911 0.000003168 0.000001177 17 6 -0.000000281 0.000004152 0.000001560 18 6 -0.000001039 0.000001817 0.000000575 19 6 -0.000003172 -0.000006108 -0.000002646 20 6 -0.000001660 -0.000000196 -0.000000235 21 6 -0.000000875 0.000000014 -0.000000104 22 6 -0.000001415 -0.000001843 -0.000000920 23 6 -0.000002721 -0.000004038 -0.000001950 24 6 -0.000003525 -0.000004308 -0.000002105 25 6 -0.000002936 -0.000002405 -0.000001280 26 6 0.000000211 0.000000877 0.000000315 27 6 -0.000001309 -0.000000954 -0.000000530 28 6 -0.000001452 -0.000000890 -0.000000334 29 6 -0.000000123 0.000001031 0.000000300 30 6 0.000001363 0.000002798 0.000001215 31 6 0.000001397 0.000002717 0.000001256 32 1 0.000006849 -0.000006905 -0.000001930 33 1 0.000007117 0.000000881 0.000001203 34 1 -0.000001356 -0.000001225 -0.000000621 35 1 -0.000000161 0.000004911 0.000001902 36 1 0.000000165 0.000005085 0.000002025 37 1 0.000000217 0.000001680 0.000000693 38 1 -0.000000760 -0.000001681 -0.000000707 39 1 -0.000004550 -0.000005985 -0.000002869 40 1 -0.000003605 -0.000002585 -0.000001411 41 1 -0.000002450 -0.000002344 -0.000001244 42 1 -0.000000260 0.000001014 0.000000346 43 1 0.000002456 0.000004232 0.000001946 44 1 0.000004130 0.000002403 0.000001391 45 1 0.000003258 0.000000098 0.000000438 46 1 -0.000005242 0.000001802 0.000000107 47 1 -0.000005186 0.000005178 0.000001423 48 1 -0.000004419 0.000003582 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007560 RMS 0.000002882 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 0.000000053 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -1.20D-10 DEPred=-2.20D-11 R= 5.46D+00 Trust test= 5.46D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.85120180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 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-0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.474016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103402 6.707351 2 9 0 -1.696993 11.031347 3.033330 3 9 0 2.321675 9.168305 -0.073684 4 8 0 1.177104 8.315068 4.493223 5 7 0 1.079508 11.286940 4.980476 6 7 0 2.365788 11.070329 5.323332 7 7 0 2.157522 13.025852 4.211458 8 7 0 -0.480711 7.326353 6.511796 9 7 0 3.577544 4.015341 12.028177 10 6 0 2.968087 12.140438 4.841957 11 6 0 0.976242 12.449066 4.316308 12 6 0 0.046945 10.313906 5.241103 13 6 0 0.063437 9.133603 4.239867 14 6 0 -1.258354 8.319582 4.396127 15 6 0 -1.263088 7.089966 3.487258 16 6 0 -1.428190 7.895636 5.824558 17 6 0 -2.170590 7.374861 8.072477 18 6 0 -0.877311 7.027770 7.795505 19 6 0 2.820985 4.525323 11.312757 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209787 6.269737 10.078393 22 6 0 0.686045 5.658911 10.933822 23 6 0 1.889905 5.153192 10.432341 24 6 0 2.181791 5.265559 9.070272 25 6 0 1.276015 5.876130 8.223189 26 6 0 0.193143 9.629451 2.812231 27 6 0 1.221570 9.170870 1.995440 28 6 0 1.318249 9.627108 0.694054 29 6 0 0.425107 10.532930 0.153634 30 6 0 -0.603141 11.000378 0.960320 31 6 0 -0.697116 10.542557 2.259213 32 1 0 4.028949 12.289678 4.956860 33 1 0 0.036000 12.825317 3.949119 34 1 0 0.990443 7.853024 5.328550 35 1 0 -2.085185 8.975604 4.125579 36 1 0 -2.727386 7.232319 8.982243 37 1 0 -1.128341 6.670722 10.482280 38 1 0 0.463849 5.576398 11.987642 39 1 0 3.111370 4.873671 8.683869 40 1 0 1.495466 5.957872 7.169246 41 1 0 1.937459 8.463522 2.382121 42 1 0 0.535747 10.864259 -0.867920 43 1 0 -1.327364 11.713834 0.596309 44 1 0 -0.907519 10.831606 5.209948 45 1 0 0.199432 9.921282 6.243553 46 1 0 -0.412950 6.452158 3.721822 47 1 0 -2.178846 6.518880 3.627754 48 1 0 -1.198188 7.387806 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784840 0.000000 5 N 5.382838 3.400833 5.619264 3.013132 0.000000 6 N 6.202828 4.663885 5.722536 3.113441 1.348698 7 N 7.487709 4.497034 5.768019 4.819969 2.185708 8 N 2.551088 5.225519 7.390176 2.792945 4.523878 9 N 9.328286 12.567910 13.213073 9.001406 10.430073 10 C 7.365013 5.124860 5.780566 4.238242 2.077108 11 C 6.296668 3.286661 5.643191 4.142655 1.342506 12 C 3.966937 2.903498 5.893535 2.414941 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789313 2.437397 3.822600 15 C 3.752913 3.991091 5.463546 2.909876 5.033095 16 C 1.731084 4.206649 7.104254 2.955661 4.301391 17 C 1.711817 6.243973 9.474008 4.990201 5.952140 18 C 2.538354 6.275255 8.760110 4.096684 5.467545 19 C 8.171469 11.458158 12.306812 7.973114 9.426027 20 C 3.975386 7.547040 9.487662 4.770106 6.243069 21 C 4.688070 8.632360 10.857010 6.107452 7.267969 22 C 6.059507 9.846812 11.668604 6.984098 8.201941 23 C 6.748947 10.107617 11.255404 6.765994 8.246359 24 C 6.284006 9.205105 9.942984 5.590911 7.361962 25 C 4.971932 7.896181 8.987209 4.457673 6.311154 26 C 5.204325 2.363644 3.615496 2.349790 2.869529 27 C 6.352255 3.613391 2.343398 2.640699 3.661745 28 C 7.503184 4.066421 1.344167 4.021822 4.602766 29 C 7.741323 3.611699 2.347519 4.931171 4.929014 30 C 6.834383 2.344107 3.602805 4.781377 4.367503 31 C 5.531726 1.355701 4.055130 3.669497 3.334032 32 H 8.284732 6.170071 6.161503 4.913807 3.115324 33 H 6.208080 2.657116 5.897541 4.684071 2.125844 34 H 4.137668 4.753113 5.717191 0.972675 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011036 36 H 2.442263 7.133295 10.547553 6.047205 6.851754 37 H 4.410327 8.650161 11.382834 6.624783 7.513581 38 H 6.752839 10.705392 12.721199 8.010953 9.060337 39 H 7.106810 9.641884 9.785818 5.757266 7.679427 40 H 4.915329 7.282702 7.965522 3.580339 5.776045 41 H 6.501107 4.497448 2.583663 2.248762 3.931822 42 H 8.765269 4.498088 2.587781 5.970893 5.888809 43 H 7.270607 2.557632 4.499343 5.745425 5.019581 44 H 3.696760 2.323969 6.411788 3.345491 2.051405 45 H 3.625325 3.890271 6.706592 2.568934 2.057892 46 H 4.223602 4.805389 5.409389 2.567832 5.214092 47 H 3.538161 4.576886 6.401155 3.903553 5.931368 48 H 4.648456 3.724718 4.678649 3.272330 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688507 0.000000 9 N 9.807964 12.012780 7.606754 0.000000 10 C 1.318946 1.355915 6.152884 10.864179 0.000000 11 C 2.201330 1.318749 5.760649 11.720385 2.083029 12 C 2.440485 3.587388 3.289158 9.909664 3.468228 13 C 3.197753 4.419910 2.953626 9.960087 4.223809 14 C 4.643353 5.818186 2.463187 10.008027 5.714937 15 C 5.690624 6.889106 3.133021 10.287485 6.726464 16 C 4.972341 6.463632 1.301575 8.865606 6.189596 17 C 6.464751 8.097760 2.300819 7.744352 7.717058 18 C 5.742091 7.617912 1.376355 6.843682 7.046268 19 C 8.883553 11.096289 6.464997 1.159436 9.994141 20 C 6.221885 8.289709 2.455756 5.377742 7.517199 21 C 7.231174 9.255819 3.729672 4.819526 8.484355 22 C 7.973868 10.081034 4.867853 3.501387 9.183066 23 C 7.832046 10.037419 5.070811 2.586412 9.013128 24 C 6.911495 9.155917 4.228663 3.501482 8.109307 25 C 6.047849 8.245579 2.849227 4.820530 7.316925 26 C 3.619688 4.165592 4.409662 11.309556 4.257365 27 C 3.999006 4.543966 5.166959 11.523277 4.468928 28 C 4.960891 4.962657 6.509673 12.847517 5.122880 29 C 5.548047 5.067727 7.178361 13.907610 5.570566 30 C 5.277813 4.721621 6.658254 13.739227 5.396343 31 C 4.364487 4.257578 5.336222 12.502397 4.759990 32 H 2.094568 2.144718 6.884000 10.893665 1.077452 33 H 3.224339 2.147066 6.088753 12.467133 3.140598 34 H 3.498950 5.419236 1.960038 8.142844 4.746553 35 H 5.062968 5.866212 3.314875 10.914292 6.005409 36 H 7.352440 8.954761 3.340584 7.705765 8.583124 37 H 7.627596 9.513558 4.076030 5.620160 8.860686 38 H 8.843850 10.901006 5.825755 3.483337 10.020910 39 H 7.088559 9.347210 4.861748 3.484028 8.221114 40 H 5.504732 7.690460 2.492038 5.631846 6.768235 41 H 3.953433 4.920341 4.918833 10.748144 4.542323 42 H 6.459343 5.753496 8.246828 14.915413 6.336214 43 H 6.033094 5.189906 7.413488 14.629167 6.054620 44 H 3.283959 3.899509 3.763479 10.633227 4.107162 45 H 2.619202 4.195460 2.695961 8.930491 3.815046 46 H 5.622608 7.075346 2.924510 9.531928 6.711381 47 H 6.651644 7.841268 3.442872 10.486699 7.717974 48 H 5.879055 6.795462 4.132724 11.228104 6.760455 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439674 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867016 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892140 2.503748 1.499663 2.477768 17 C 7.054000 4.644581 4.772101 3.903873 4.682837 18 C 6.703053 4.263556 4.238171 3.656466 4.325932 19 C 10.730288 8.835608 8.880657 8.881283 9.192142 20 C 7.544520 5.242665 5.249533 4.912656 5.438144 21 C 8.531847 6.310357 6.508822 6.131029 6.724975 22 C 9.485879 7.381360 7.567704 7.321292 7.829326 23 C 9.564017 7.548406 7.584615 7.508225 7.869348 24 C 8.698063 6.686248 6.540795 6.558147 6.809237 25 C 7.652260 5.486102 5.286617 5.199989 5.509037 26 C 3.290246 2.527700 1.516850 2.516213 3.004206 27 C 4.024076 3.636014 2.525889 3.554998 3.567801 28 C 4.604469 4.771116 3.793533 4.696152 4.571912 29 C 4.615537 5.106204 4.334308 5.072642 5.081049 30 C 3.981935 4.383943 3.832050 4.406897 4.702369 31 C 3.265967 3.081813 2.546878 3.134168 3.707938 32 H 3.123257 4.454303 5.118611 6.635635 7.563226 33 H 1.077240 2.824275 3.703248 4.709227 5.898745 34 H 4.706213 2.637002 1.919493 2.478745 3.008491 35 H 4.633967 2.753439 2.157452 1.089591 2.153816 36 H 7.918476 5.584732 5.821829 4.936867 5.688523 37 H 8.708487 6.490303 6.815705 6.306893 7.008870 38 H 10.312395 8.254308 8.534755 8.253614 8.805097 39 H 9.001165 7.130182 6.869211 7.025206 7.145111 40 H 7.109462 4.979055 4.551619 4.566333 4.737963 41 H 4.533165 3.895092 2.722534 3.780233 3.653969 42 H 5.438921 6.153208 5.413662 6.115911 6.037274 43 H 4.436841 5.042086 4.676263 5.095520 5.453611 44 H 2.638811 1.086272 2.183352 2.663767 4.134484 45 H 3.272217 1.087342 2.157241 2.846676 4.213369 46 H 6.184349 4.175262 2.772266 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818628 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479113 3.709049 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734457 27 C 4.828000 7.187682 6.529849 10.533357 7.362485 28 C 6.071489 8.466743 7.874493 11.876164 8.738694 29 C 6.522991 8.911741 8.507681 12.897969 9.517531 30 C 5.829317 8.135358 7.910534 12.681637 9.046929 31 C 4.500260 6.782291 6.560238 11.425883 7.714574 32 H 7.059806 8.502751 7.734142 10.106523 8.040435 33 H 5.473836 7.181824 7.017149 11.439808 8.010351 34 H 2.469337 4.213064 3.202408 7.087680 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718316 2.721995 4.570514 2.155850 38 H 6.851444 5.050074 4.634566 2.667642 3.396640 39 H 6.157559 5.876125 4.619405 2.667718 3.397246 40 H 3.756445 4.032822 2.677117 4.580161 2.144447 41 H 4.847727 7.102211 6.268097 9.800321 6.919767 42 H 7.580173 9.971503 9.579682 13.920248 10.585973 43 H 6.474827 8.685091 8.601754 13.554547 9.808962 44 H 3.044464 4.662457 4.599477 9.534947 5.743848 45 H 2.632100 3.930169 3.455479 7.854027 4.314679 46 H 2.745148 4.782142 4.140272 8.473093 5.014248 47 H 2.699053 4.526404 4.395806 9.382528 5.560974 48 H 3.427902 5.713555 5.374893 10.150502 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053638 8.998998 7.884247 6.673717 27 C 8.706290 9.618487 9.368549 8.137980 7.045788 28 C 10.083286 10.999959 10.732052 9.483135 8.411866 29 C 10.820294 11.833706 11.693547 10.504170 9.355616 30 C 10.279736 11.387011 11.407193 10.315781 9.085066 31 C 8.923792 10.050471 10.126103 9.084346 7.825458 32 H 8.968649 9.532373 9.245855 8.346879 7.705916 33 H 8.977976 10.028260 10.214237 9.379796 8.252061 34 H 5.148628 6.027094 5.843527 4.702635 3.516902 35 H 6.802561 8.064262 8.377793 7.511425 6.139610 36 H 2.909711 4.235066 5.267345 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086444 8.704401 7.417414 6.422631 42 H 11.894841 12.899587 12.733654 11.524867 10.396042 43 H 10.990774 12.148254 12.253178 11.211712 9.951164 44 H 6.708148 7.877750 8.206300 7.444919 6.197111 45 H 5.311049 6.356352 6.567977 5.796192 4.630469 46 H 6.362433 7.338254 7.212595 6.061899 4.842181 47 H 6.749075 7.894667 8.045013 7.085688 5.785085 48 H 7.780556 8.868228 8.852722 7.736815 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137085 5.135986 5.710402 6.256582 6.252270 33 H 3.395698 4.310153 4.740058 4.451084 3.559750 34 H 3.181704 3.591623 4.973266 5.855020 5.614872 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234969 8.256370 9.528706 9.938641 9.113832 37 H 8.326467 9.154194 10.513581 11.136013 10.473275 38 H 10.034375 10.646054 12.028440 12.830139 12.335310 39 H 8.099976 8.171434 9.468241 10.583390 10.535053 40 H 5.844666 6.096445 7.444649 8.443675 8.269328 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899255 4.198110 5.176693 5.237500 4.263856 45 H 3.443715 4.433322 5.668794 6.124717 5.451709 46 H 3.360044 3.611570 4.716432 5.485162 5.324319 47 H 3.995881 4.610892 5.522440 5.912925 5.448108 48 H 2.664138 3.038786 3.795163 4.214837 3.949811 31 32 33 34 35 31 C 0.000000 32 H 5.715367 0.000000 33 H 2.933297 4.152841 0.000000 34 H 4.416138 5.390229 5.247618 0.000000 35 H 2.804532 7.004052 4.398961 3.488096 0.000000 36 H 7.763943 9.350329 8.015627 5.249477 5.199870 37 H 9.099225 9.418097 9.050797 5.696316 6.829032 38 H 10.984212 10.354224 10.832717 7.057183 8.936678 39 H 9.376409 8.350431 9.752150 4.963168 8.037913 40 H 7.066483 7.169725 7.724058 2.689761 5.584951 41 H 3.358345 5.063900 5.009620 3.154519 4.414016 42 H 3.376745 6.939909 5.224878 6.904384 5.947381 43 H 2.129402 6.930807 3.786224 6.532395 4.530778 44 H 2.972315 5.153517 2.540630 3.533876 2.451020 45 H 4.130950 4.682956 3.704667 2.395959 3.255702 46 H 4.353314 7.438576 6.392994 2.552158 3.054041 47 H 4.500934 8.579356 6.691784 3.836279 2.508404 48 H 3.199539 7.594364 5.775836 3.651988 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175467 8.844538 10.137705 7.346913 5.421274 42 H 10.993850 12.214008 13.900796 11.565364 9.465185 43 H 9.610824 11.099775 13.062888 11.484721 9.181665 44 H 5.522408 6.720060 8.685333 7.982267 5.776372 45 H 4.826718 5.504173 7.207114 6.317666 4.271444 46 H 5.799767 6.801716 8.358200 6.287635 3.971284 47 H 5.429589 6.936220 8.818154 7.500493 5.133952 48 H 6.718153 8.072205 9.856838 7.990647 5.625351 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246964 4.715958 0.000000 45 H 4.478444 7.181599 6.118473 1.767023 0.000000 46 H 3.371173 6.436800 6.187909 4.651740 4.332315 47 H 4.719873 6.816335 6.074721 4.766468 4.906623 48 H 3.315580 5.103897 4.705196 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844155848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445624985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000029 -0.000013 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3258 1920. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000137 0.000005883 0.000002356 2 9 0.000002972 0.000004377 0.000002080 3 9 -0.000002924 -0.000002567 -0.000001302 4 8 -0.000001093 -0.000001452 -0.000000724 5 7 0.000004638 -0.000001624 0.000000126 6 7 0.000004625 -0.000003773 -0.000001053 7 7 0.000007986 -0.000003359 -0.000000707 8 7 -0.000001409 0.000001304 0.000000325 9 7 -0.000003652 -0.000007679 -0.000003368 10 6 0.000006385 -0.000004509 -0.000000978 11 6 0.000006729 -0.000000976 0.000000610 12 6 0.000003288 0.000000725 0.000000606 13 6 0.000000176 0.000000871 0.000000419 14 6 -0.000001160 0.000003197 0.000001069 15 6 -0.000004183 0.000003463 0.000000831 16 6 -0.000000943 0.000003391 0.000001176 17 6 -0.000000199 0.000004253 0.000001672 18 6 -0.000001183 0.000001777 0.000000574 19 6 -0.000003333 -0.000005940 -0.000002804 20 6 -0.000001644 -0.000000216 -0.000000308 21 6 -0.000000828 0.000000037 -0.000000075 22 6 -0.000001351 -0.000001892 -0.000000857 23 6 -0.000002726 -0.000004063 -0.000001847 24 6 -0.000003514 -0.000004314 -0.000002087 25 6 -0.000003041 -0.000002395 -0.000001283 26 6 0.000000046 0.000000827 0.000000381 27 6 -0.000001391 -0.000000908 -0.000000504 28 6 -0.000001448 -0.000000766 -0.000000657 29 6 -0.000000128 0.000000951 0.000000448 30 6 0.000001373 0.000002744 0.000001272 31 6 0.000001535 0.000002608 0.000001164 32 1 0.000006753 -0.000006957 -0.000001928 33 1 0.000007025 0.000000919 0.000001125 34 1 -0.000001391 -0.000001219 -0.000000652 35 1 -0.000000106 0.000004898 0.000001903 36 1 0.000000162 0.000005042 0.000001973 37 1 0.000000205 0.000001697 0.000000676 38 1 -0.000000743 -0.000001672 -0.000000778 39 1 -0.000004556 -0.000006014 -0.000002869 40 1 -0.000003627 -0.000002589 -0.000001444 41 1 -0.000002364 -0.000002418 -0.000001169 42 1 -0.000000250 0.000000992 0.000000382 43 1 0.000002453 0.000004235 0.000001929 44 1 0.000004297 0.000002440 0.000001474 45 1 0.000003238 0.000000075 0.000000374 46 1 -0.000005245 0.000001810 0.000000099 47 1 -0.000005186 0.000005206 0.000001444 48 1 -0.000004408 0.000003583 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007986 RMS 0.000002883 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 0.000000057 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= 9.41D-11 DEPred=-2.47D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.92252483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587046D-03 Quartic linear search produced a step of -0.91917. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 0.00000 -0.00000 2.69659 R33 2.64358 0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 -0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 -0.00000 0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 -0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 -0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 -0.00000 -0.00000 -0.00000 1.91347 A22 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 -0.00000 0.00000 -0.00000 1.86748 A24 1.90079 0.00000 -0.00000 0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91481 -0.00000 -0.00000 0.00000 -0.00000 1.91480 A27 1.94192 0.00000 -0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 -0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 -0.00000 0.00000 1.89734 A33 1.91849 0.00000 -0.00000 0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 -0.00000 0.00000 -0.00000 1.92607 A35 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 -0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 0.00000 2.10515 A44 2.24848 0.00000 -0.00000 0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08567 -0.00000 -0.00000 0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A49 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 0.00000 2.07559 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 0.00000 2.07602 A54 2.08991 -0.00000 -0.00000 0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09489 -0.00000 -0.00000 0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 0.00000 2.09453 A60 2.08969 -0.00000 -0.00000 0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 -0.00000 0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 0.00000 2.10006 A63 2.10832 0.00000 -0.00000 0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 -0.00000 0.00000 2.09263 A66 2.10375 0.00000 -0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 -0.00000 0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 -0.00000 0.00000 2.07461 A74 2.14027 -0.00000 -0.00000 0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 -0.00000 0.00000 2.06257 A76 2.10004 -0.00000 -0.00000 0.00000 -0.00000 2.10004 A77 2.12056 -0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 -0.00000 0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 -0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 0.00000 -0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 A85 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D1 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 0.00000 0.00000 3.13286 D3 0.00532 -0.00000 -0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 0.00000 -3.12113 D5 1.24524 0.00000 0.00001 0.00000 0.00002 1.24526 D6 -0.84946 -0.00000 0.00001 0.00000 0.00002 -0.84944 D7 -2.93284 0.00000 0.00001 0.00000 0.00002 -2.93282 D8 0.00646 0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 0.00000 0.00000 -0.00000 0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 -0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34610 -0.00000 -0.00003 -0.00001 -0.00004 -1.34614 D15 2.79847 -0.00000 -0.00004 -0.00001 -0.00004 2.79842 D16 0.75157 -0.00000 -0.00004 -0.00001 -0.00004 0.75153 D17 1.70922 -0.00000 -0.00003 -0.00001 -0.00004 1.70918 D18 -0.42941 -0.00000 -0.00004 -0.00001 -0.00004 -0.42945 D19 -2.47630 -0.00000 -0.00004 -0.00001 -0.00004 -2.47634 D20 -0.00289 -0.00000 -0.00000 0.00000 -0.00000 -0.00289 D21 3.13046 0.00000 0.00000 -0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 -0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 -0.00000 0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 -0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D27 -3.13864 0.00000 -0.00000 -0.00000 -0.00000 -3.13865 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.420923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103432 6.707365 2 9 0 -1.697013 11.031336 3.033305 3 9 0 2.321683 9.168300 -0.073674 4 8 0 1.177105 8.315099 4.493237 5 7 0 1.079494 11.286954 4.980487 6 7 0 2.365757 11.070358 5.323414 7 7 0 2.157542 13.025841 4.211459 8 7 0 -0.480710 7.326353 6.511794 9 7 0 3.577545 4.015303 12.028151 10 6 0 2.968078 12.140451 4.842031 11 6 0 0.976257 12.449057 4.316272 12 6 0 0.046920 10.313928 5.241096 13 6 0 0.063429 9.133618 4.239869 14 6 0 -1.258353 8.319584 4.396128 15 6 0 -1.263071 7.089963 3.487266 16 6 0 -1.428188 7.895644 5.824561 17 6 0 -2.170577 7.374888 8.072488 18 6 0 -0.877304 7.027781 7.795508 19 6 0 2.820986 4.525294 11.312735 20 6 0 0.069024 6.385151 8.712400 21 6 0 -0.209767 6.269755 10.078395 22 6 0 0.686064 5.658920 10.933817 23 6 0 1.889908 5.153174 10.432326 24 6 0 2.181780 5.265523 9.070253 25 6 0 1.276004 5.876104 8.223175 26 6 0 0.193137 9.629456 2.812229 27 6 0 1.221570 9.170875 1.995446 28 6 0 1.318249 9.627101 0.694055 29 6 0 0.425101 10.532909 0.153622 30 6 0 -0.603154 11.000355 0.960300 31 6 0 -0.697130 10.542547 2.259198 32 1 0 4.028933 12.289697 4.956980 33 1 0 0.036032 12.825293 3.949025 34 1 0 0.990441 7.853048 5.328559 35 1 0 -2.085190 8.975595 4.125574 36 1 0 -2.727369 7.232355 8.982258 37 1 0 -1.128308 6.670763 10.482289 38 1 0 0.463880 5.576420 11.987641 39 1 0 3.111346 4.873614 8.683842 40 1 0 1.495443 5.957833 7.169229 41 1 0 1.937465 8.463538 2.382136 42 1 0 0.535742 10.864228 -0.867934 43 1 0 -1.327383 11.713800 0.596279 44 1 0 -0.907542 10.831631 5.209921 45 1 0 0.199387 9.921309 6.243552 46 1 0 -0.412923 6.452168 3.721834 47 1 0 -2.178820 6.518866 3.627765 48 1 0 -1.198174 7.387798 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626148 5.410559 0.000000 4 O 4.646701 4.215436 4.784839 0.000000 5 N 5.382810 3.400860 5.619277 3.013115 0.000000 6 N 6.202776 4.663928 5.722616 3.113445 1.348698 7 N 7.487692 4.497076 5.768010 4.819932 2.185708 8 N 2.551088 5.225532 7.390167 2.792946 4.523882 9 N 9.328286 12.567933 13.213052 9.001405 10.430089 10 C 7.364972 5.124910 5.780629 4.238226 2.077108 11 C 6.296662 3.286687 5.643152 4.142615 1.342506 12 C 3.966912 2.903502 5.893538 2.414938 1.442534 13 C 3.993449 2.855922 4.869042 1.405149 2.493543 14 C 2.844706 3.066481 5.789310 2.437398 3.822602 15 C 3.752930 3.991091 5.463537 2.909879 5.033095 16 C 1.731084 4.206654 7.104249 2.955659 4.301385 17 C 1.711817 6.243976 9.474000 4.990192 5.952116 18 C 2.538353 6.275265 8.760101 4.096679 5.467537 19 C 8.171469 11.458179 12.306792 7.973113 9.426040 20 C 3.975386 7.547055 9.487649 4.770103 6.243068 21 C 4.688071 8.632372 10.856993 6.107441 7.267953 22 C 6.059508 9.846827 11.668585 6.984088 8.201933 23 C 6.748947 10.107637 11.255386 6.765992 8.246369 24 C 6.284005 9.205127 9.942969 5.590918 7.361987 25 C 4.971931 7.896202 8.987197 4.457681 6.311176 26 C 5.204318 2.363644 3.615496 2.349790 2.869542 27 C 6.352249 3.613391 2.343398 2.640699 3.661754 28 C 7.503181 4.066421 1.344167 4.021822 4.602783 29 C 7.741320 3.611699 2.347519 4.931171 4.929040 30 C 6.834380 2.344107 3.602805 4.781377 4.367533 31 C 5.531721 1.355701 4.055130 3.669497 3.334059 32 H 8.284682 6.170127 6.161600 4.913798 3.115323 33 H 6.208096 2.657117 5.897449 4.684022 2.125843 34 H 4.137657 4.753116 5.717186 0.972676 3.452651 35 H 2.845102 2.360043 6.090267 3.348732 4.011045 36 H 2.442263 7.133297 10.547545 6.047195 6.851726 37 H 4.410329 8.650167 11.382816 6.624766 7.513551 38 H 6.752840 10.705405 12.721178 8.010940 9.060320 39 H 7.106808 9.641910 9.785805 5.757280 7.679466 40 H 4.915326 7.282725 7.965514 3.580360 5.776084 41 H 6.501100 4.497448 2.583663 2.248761 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888836 43 H 7.270605 2.557632 4.499343 5.745425 5.019615 44 H 3.696755 2.323963 6.411781 3.345492 2.051406 45 H 3.625277 3.890267 6.706602 2.568938 2.057890 46 H 4.223620 4.805387 5.409374 2.567833 5.214084 47 H 3.538186 4.576889 6.401147 3.903554 5.931369 48 H 4.648469 3.724715 4.678643 3.272336 5.180115 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851001 6.688504 0.000000 9 N 9.807943 12.012780 7.606752 0.000000 10 C 1.318946 1.355915 6.152869 10.864153 0.000000 11 C 2.201330 1.318749 5.760657 11.720409 2.083029 12 C 2.440485 3.587387 3.289175 9.909697 3.468227 13 C 3.197772 4.419900 2.953632 9.960095 4.223817 14 C 4.643360 5.818187 2.463185 10.008023 5.714943 15 C 5.690639 6.889099 3.133008 10.287459 6.726473 16 C 4.972322 6.463627 1.301575 8.865604 6.189580 17 C 6.464692 8.097742 2.300820 7.744352 7.717008 18 C 5.742049 7.617901 1.376355 6.843681 7.046232 19 C 8.883529 11.096287 6.464995 1.159436 9.994112 20 C 6.221847 8.289701 2.455755 5.377742 7.517163 21 C 7.231111 9.255797 3.729671 4.819526 8.484296 22 C 7.973811 10.081016 4.867852 3.501387 9.183011 23 C 7.832018 10.037416 5.070809 2.586412 9.013096 24 C 6.911495 9.155927 4.228662 3.501482 8.109301 25 C 6.047847 8.245588 2.849226 4.820530 7.316919 26 C 3.619742 4.165593 4.409664 11.309560 4.257404 27 C 3.999071 4.543954 5.166955 11.523269 4.468973 28 C 4.960970 4.962658 6.509668 12.847506 5.122945 29 C 5.548130 5.067751 7.178360 13.907607 5.570646 30 C 5.277888 4.721660 6.658257 13.739234 5.396420 31 C 4.364548 4.257607 5.336228 12.502408 4.760049 32 H 2.094568 2.144718 6.883976 10.893613 1.077452 33 H 3.224338 2.147066 6.088773 12.467178 3.140598 34 H 3.498944 5.419209 1.960036 8.142845 4.746534 35 H 5.062982 5.866229 3.314876 10.914293 6.005426 36 H 7.352370 8.954739 3.340584 7.705766 8.583065 37 H 7.627511 9.513524 4.076029 5.620161 8.860608 38 H 8.843779 10.900981 5.825754 3.483337 10.020842 39 H 7.088584 9.347233 4.861747 3.484027 8.221129 40 H 5.504761 7.690482 2.492037 5.631847 6.768255 41 H 3.953487 4.920312 4.918825 10.748128 4.542349 42 H 6.459430 5.753524 8.246826 14.915407 6.336301 43 H 6.033167 5.189959 7.413493 14.629179 6.054702 44 H 3.283954 3.899515 3.763514 10.633278 4.107162 45 H 2.619185 4.195461 2.695975 8.930535 3.815037 46 H 5.622616 7.075324 2.924495 9.531897 6.711377 47 H 6.651654 7.841267 3.442853 10.486660 7.717981 48 H 5.879089 6.795461 4.132714 11.228080 6.760479 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439655 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867003 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477767 17 C 7.054000 4.644570 4.772094 3.903873 4.682843 18 C 6.703060 4.263563 4.238172 3.656465 4.325926 19 C 10.730310 8.835640 8.880665 8.881279 9.192117 20 C 7.544532 5.242683 5.249536 4.912654 5.438130 21 C 8.531851 6.310363 6.508820 6.131027 6.724966 22 C 9.485888 7.381374 7.567704 7.321289 7.829313 23 C 9.564036 7.548434 7.584622 7.508222 7.869326 24 C 8.698090 6.686288 6.540808 6.558143 6.809208 25 C 7.652284 5.486139 5.286631 5.199986 5.509010 26 C 3.290224 2.527702 1.516850 2.516212 3.004203 27 C 4.024039 3.636017 2.525889 3.554995 3.567795 28 C 4.604438 4.771120 3.793533 4.696150 4.571904 29 C 4.615523 5.106208 4.334309 5.072640 5.081041 30 C 3.981938 4.383948 3.832051 4.406896 4.702363 31 C 3.265970 3.081817 2.546878 3.134168 3.707934 32 H 3.123257 4.454303 5.118624 6.635643 7.563240 33 H 1.077240 2.824273 3.703215 4.709219 5.898720 34 H 4.706190 2.637008 1.919494 2.478742 3.008484 35 H 4.633979 2.753438 2.157452 1.089591 2.153817 36 H 7.918475 5.584717 5.821822 4.936868 5.688531 37 H 8.708481 6.490294 6.815696 6.306892 7.008869 38 H 10.312399 8.254315 8.534752 8.253612 8.805087 39 H 9.001200 7.130232 6.869230 7.025202 7.145077 40 H 7.109494 4.979104 4.551640 4.566328 4.737929 41 H 4.533119 3.895094 2.722533 3.780230 3.653963 42 H 5.438909 6.153213 5.413663 6.115909 6.037265 43 H 4.436858 5.042091 4.676264 5.095520 5.453605 44 H 2.638821 1.086271 2.183353 2.663776 4.134491 45 H 3.272224 1.087342 2.157240 2.846665 4.213361 46 H 6.184324 4.175261 2.772264 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818614 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191974 5.722554 10.257518 6.734458 27 C 4.827997 7.187675 6.529843 10.533349 7.362479 28 C 6.071486 8.466737 7.874487 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517529 30 C 5.829318 8.135358 7.910536 12.681644 9.046932 31 C 4.500262 6.782290 6.560242 11.425893 7.714580 32 H 7.059786 8.502685 7.734091 10.106469 8.040380 33 H 5.473848 7.181851 7.017176 11.439851 8.010384 34 H 2.469332 4.213053 3.202401 7.087680 3.801856 35 H 2.117664 4.260010 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718319 2.721995 4.570514 2.155849 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580162 2.144446 41 H 4.847722 7.102202 6.268087 9.800305 6.919754 42 H 7.580172 9.971500 9.579679 13.920242 10.585970 43 H 6.474829 8.685093 8.601758 13.554558 9.808969 44 H 3.044483 4.662469 4.599505 9.534996 5.743885 45 H 2.632085 3.930139 3.455479 7.854068 4.314697 46 H 2.745149 4.782150 4.140266 8.473063 5.014231 47 H 2.699051 4.526412 4.395796 9.382492 5.560953 48 H 3.427902 5.713560 5.374888 10.150479 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.999001 7.884254 6.673724 27 C 8.706279 9.618476 9.368541 8.137977 7.045786 28 C 10.083275 10.999947 10.732043 9.483128 8.411861 29 C 10.820289 11.833701 11.693544 10.504169 9.355616 30 C 10.279737 11.387013 11.407199 10.315789 9.085073 31 C 8.923795 10.050476 10.126112 9.084359 7.825470 32 H 8.968565 9.532291 9.245800 8.346856 7.705896 33 H 8.978010 10.028298 10.214278 9.379836 8.252098 34 H 5.148617 6.027086 5.843527 4.702642 3.516910 35 H 6.802563 8.064265 8.377794 7.511426 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704386 7.417405 6.422623 42 H 11.894835 12.899580 12.733649 11.524864 10.396040 43 H 10.990779 12.148261 12.253188 11.211723 9.951174 44 H 6.708177 7.877786 8.206346 7.444973 6.197162 45 H 5.311052 6.356367 6.568014 5.796245 4.630518 46 H 6.362422 7.338237 7.212567 6.061864 4.842148 47 H 6.749063 7.894648 8.044981 7.085645 5.785045 48 H 7.780548 8.868216 8.852702 7.736789 6.467249 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137137 5.136052 5.710496 6.256690 6.252367 33 H 3.395639 4.310074 4.739972 4.451008 3.559696 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938305 4.876800 4.950069 4.039188 36 H 7.234964 8.256363 9.528701 9.938638 9.113832 37 H 8.326458 9.154179 10.513567 11.136005 10.473273 38 H 10.034370 10.646040 12.028426 12.830132 12.335311 39 H 8.099988 8.171435 9.468237 10.583391 10.535064 40 H 5.844678 6.096448 7.444648 8.443677 8.269338 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198103 5.176686 5.237492 4.263848 45 H 3.443718 4.433330 5.668802 6.124724 5.451712 46 H 3.360037 3.611558 4.716418 5.485149 5.324309 47 H 3.995879 4.610887 5.522434 5.912919 5.448105 48 H 2.664137 3.038783 3.795157 4.214829 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715438 0.000000 33 H 2.933252 4.152842 0.000000 34 H 4.416138 5.390210 5.247592 0.000000 35 H 2.804534 7.004071 4.398969 3.488093 0.000000 36 H 7.763941 9.350250 8.015658 5.249465 5.199871 37 H 9.099223 9.417993 9.050827 5.696300 6.829034 38 H 10.984215 10.354125 10.832754 7.057172 8.936680 39 H 9.376425 8.350434 9.752191 4.963183 8.037913 40 H 7.066498 7.169737 7.724092 2.689783 5.584950 41 H 3.358345 5.063947 5.009540 3.154514 4.414015 42 H 3.376745 6.940028 5.224804 6.904382 5.947381 43 H 2.129402 6.930909 3.786188 6.532395 4.530780 44 H 2.972307 5.153515 2.540645 3.533888 2.451027 45 H 4.130951 4.682943 3.704681 2.395971 3.255687 46 H 4.353307 7.438577 6.392957 2.552149 3.054041 47 H 4.500933 8.579366 6.691771 3.836269 2.508406 48 H 3.199534 7.594399 5.775798 3.651984 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175457 8.844517 10.137684 7.346907 5.421273 42 H 10.993847 12.214000 13.900788 11.565363 9.465185 43 H 9.610825 11.099778 13.062894 11.484735 9.181676 44 H 5.522417 6.720077 8.685363 7.982327 5.776429 45 H 4.826684 5.504155 7.207120 6.317732 4.271508 46 H 5.799777 6.801714 8.358187 6.287593 3.971242 47 H 5.429601 6.936220 8.818140 7.500441 5.133901 48 H 6.718160 8.072203 9.856829 7.990615 5.625321 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246955 4.715950 0.000000 45 H 4.478453 7.181606 6.118476 1.767023 0.000000 46 H 3.371160 6.436786 6.187900 4.651746 4.332311 47 H 4.719867 6.816329 6.074718 4.766478 4.906610 48 H 3.315579 5.103888 4.705187 4.427661 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839136373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440605661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000007 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000026 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2534 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000088 0.000005843 0.000002299 2 9 0.000002972 0.000004377 0.000002083 3 9 -0.000002901 -0.000002571 -0.000001330 4 8 -0.000001155 -0.000001513 -0.000000734 5 7 0.000004816 -0.000001531 0.000000090 6 7 0.000004747 -0.000003867 -0.000001265 7 7 0.000007862 -0.000003293 -0.000000540 8 7 -0.000001506 0.000001386 0.000000378 9 7 -0.000003701 -0.000007627 -0.000003411 10 6 0.000006404 -0.000004682 -0.000001006 11 6 0.000006621 -0.000000836 0.000000637 12 6 0.000003160 0.000000581 0.000000608 13 6 0.000000353 0.000000808 0.000000450 14 6 -0.000001247 0.000003234 0.000001086 15 6 -0.000004221 0.000003480 0.000000867 16 6 -0.000000829 0.000003292 0.000001183 17 6 -0.000000232 0.000004225 0.000001651 18 6 -0.000001119 0.000001789 0.000000533 19 6 -0.000003257 -0.000006012 -0.000002720 20 6 -0.000001642 -0.000000210 -0.000000302 21 6 -0.000000858 0.000000002 -0.000000076 22 6 -0.000001356 -0.000001872 -0.000000883 23 6 -0.000002737 -0.000004047 -0.000001903 24 6 -0.000003531 -0.000004307 -0.000002083 25 6 -0.000002990 -0.000002372 -0.000001270 26 6 0.000000100 0.000000851 0.000000411 27 6 -0.000001307 -0.000000939 -0.000000562 28 6 -0.000001488 -0.000000788 -0.000000503 29 6 -0.000000115 0.000000966 0.000000386 30 6 0.000001438 0.000002742 0.000001199 31 6 0.000001456 0.000002690 0.000001240 32 1 0.000006768 -0.000006922 -0.000001944 33 1 0.000007030 0.000000909 0.000001161 34 1 -0.000001340 -0.000001167 -0.000000622 35 1 -0.000000136 0.000004953 0.000001903 36 1 0.000000166 0.000005055 0.000001988 37 1 0.000000206 0.000001682 0.000000684 38 1 -0.000000752 -0.000001682 -0.000000752 39 1 -0.000004549 -0.000006002 -0.000002873 40 1 -0.000003616 -0.000002588 -0.000001431 41 1 -0.000002387 -0.000002396 -0.000001187 42 1 -0.000000261 0.000001000 0.000000391 43 1 0.000002444 0.000004239 0.000001948 44 1 0.000004193 0.000002383 0.000001389 45 1 0.000003258 0.000000161 0.000000421 46 1 -0.000005255 0.000001806 0.000000106 47 1 -0.000005190 0.000005189 0.000001420 48 1 -0.000004406 0.000003578 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007862 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000034 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= -7.82D-11 DEPred=-2.42D-11 R= 3.23D+00 Trust test= 3.23D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.19772112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.443017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103405 6.707354 2 9 0 -1.696994 11.031345 3.033327 3 9 0 2.321678 9.168304 -0.073681 4 8 0 1.177105 8.315071 4.493225 5 7 0 1.079506 11.286944 4.980474 6 7 0 2.365786 11.070335 5.323329 7 7 0 2.157518 13.025856 4.211452 8 7 0 -0.480710 7.326354 6.511797 9 7 0 3.577541 4.015329 12.028174 10 6 0 2.968084 12.140445 4.841955 11 6 0 0.976238 12.449070 4.316305 12 6 0 0.046944 10.313910 5.241102 13 6 0 0.063437 9.133605 4.239869 14 6 0 -1.258353 8.319583 4.396128 15 6 0 -1.263085 7.089966 3.487261 16 6 0 -1.428188 7.895638 5.824559 17 6 0 -2.170588 7.374864 8.072479 18 6 0 -0.877310 7.027772 7.795507 19 6 0 2.820982 4.525314 11.312755 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209785 6.269738 10.078395 22 6 0 0.686046 5.658910 10.933822 23 6 0 1.889903 5.153187 10.432340 24 6 0 2.181788 5.265552 9.070271 25 6 0 1.276013 5.876125 8.223188 26 6 0 0.193144 9.629451 2.812232 27 6 0 1.221571 9.170870 1.995443 28 6 0 1.318251 9.627106 0.694056 29 6 0 0.425108 10.532926 0.153634 30 6 0 -0.603141 11.000374 0.960318 31 6 0 -0.697116 10.542556 2.259212 32 1 0 4.028945 12.289686 4.956856 33 1 0 0.035996 12.825319 3.949115 34 1 0 0.990445 7.853028 5.328552 35 1 0 -2.085184 8.975603 4.125580 36 1 0 -2.727385 7.232321 8.982245 37 1 0 -1.128337 6.670727 10.482282 38 1 0 0.463851 5.576398 11.987643 39 1 0 3.111365 4.873660 8.683866 40 1 0 1.495463 5.957865 7.169245 41 1 0 1.937462 8.463524 2.382124 42 1 0 0.535748 10.864254 -0.867921 43 1 0 -1.327365 11.713829 0.596306 44 1 0 -0.907521 10.831609 5.209946 45 1 0 0.199431 9.921287 6.243553 46 1 0 -0.412946 6.452160 3.721825 47 1 0 -2.178842 6.518879 3.627757 48 1 0 -1.198185 7.387805 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382837 3.400833 5.619263 3.013132 0.000000 6 N 6.202827 4.663884 5.722533 3.113441 1.348698 7 N 7.487708 4.497034 5.768016 4.819969 2.185708 8 N 2.551088 5.225520 7.390175 2.792945 4.523881 9 N 9.328286 12.567914 13.213071 9.001407 10.430083 10 C 7.365013 5.124860 5.780565 4.238242 2.077108 11 C 6.296667 3.286662 5.643191 4.142655 1.342506 12 C 3.966935 2.903498 5.893534 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789313 2.437397 3.822600 15 C 3.752915 3.991090 5.463545 2.909876 5.033095 16 C 1.731084 4.206648 7.104253 2.955661 4.301391 17 C 1.711817 6.243973 9.474007 4.990200 5.952140 18 C 2.538353 6.275255 8.760109 4.096684 5.467548 19 C 8.171469 11.458161 12.306810 7.973115 9.426036 20 C 3.975386 7.547041 9.487660 4.770106 6.243073 21 C 4.688070 8.632361 10.857008 6.107452 7.267972 22 C 6.059507 9.846814 11.668601 6.984097 8.201946 23 C 6.748947 10.107619 11.255402 6.765994 8.246367 24 C 6.284006 9.205107 9.942982 5.590912 7.361972 25 C 4.971932 7.896183 8.987207 4.457675 6.311162 26 C 5.204324 2.363643 3.615496 2.349790 2.869529 27 C 6.352254 3.613391 2.343398 2.640698 3.661744 28 C 7.503184 4.066421 1.344167 4.021821 4.602765 29 C 7.741322 3.611699 2.347519 4.931170 4.929013 30 C 6.834382 2.344108 3.602805 4.781377 4.367503 31 C 5.531725 1.355701 4.055130 3.669497 3.334032 32 H 8.284732 6.170070 6.161500 4.913808 3.115324 33 H 6.208078 2.657116 5.897541 4.684071 2.125844 34 H 4.137668 4.753113 5.717190 0.972675 3.452662 35 H 2.845102 2.360038 6.090268 3.348731 4.011035 36 H 2.442263 7.133295 10.547552 6.047205 6.851755 37 H 4.410328 8.650161 11.382831 6.624782 7.513582 38 H 6.752839 10.705394 12.721196 8.010952 9.060341 39 H 7.106809 9.641887 9.785816 5.757269 7.679439 40 H 4.915328 7.282704 7.965521 3.580342 5.776055 41 H 6.501106 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498088 2.587781 5.970893 5.888808 43 H 7.270606 2.557633 4.499343 5.745424 5.019581 44 H 3.696759 2.323969 6.411788 3.345492 2.051405 45 H 3.625323 3.890270 6.706591 2.568934 2.057892 46 H 4.223604 4.805387 5.409388 2.567832 5.214091 47 H 3.538163 4.576884 6.401154 3.903553 5.931367 48 H 4.648457 3.724717 4.678648 3.272330 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688509 0.000000 9 N 9.807977 12.012794 7.606753 0.000000 10 C 1.318946 1.355915 6.152887 10.864193 0.000000 11 C 2.201330 1.318749 5.760651 11.720396 2.083028 12 C 2.440486 3.587388 3.289160 9.909671 3.468228 13 C 3.197753 4.419910 2.953627 9.960089 4.223809 14 C 4.643353 5.818185 2.463187 10.008027 5.714938 15 C 5.690623 6.889105 3.133020 10.287481 6.726464 16 C 4.972341 6.463632 1.301575 8.865605 6.189597 17 C 6.464753 8.097762 2.300820 7.744351 7.717059 18 C 5.742094 7.617916 1.376355 6.843681 7.046271 19 C 8.883564 11.096301 6.464997 1.159436 9.994153 20 C 6.221891 8.289715 2.455755 5.377742 7.517205 21 C 7.231179 9.255824 3.729672 4.819526 8.484359 22 C 7.973875 10.081041 4.867853 3.501387 9.183073 23 C 7.832056 10.037430 5.070810 2.586412 9.013138 24 C 6.911508 9.155929 4.228662 3.501482 8.109320 25 C 6.047860 8.245589 2.849227 4.820530 7.316936 26 C 3.619686 4.165591 4.409662 11.309558 4.257365 27 C 3.999003 4.543964 5.166959 11.523276 4.468927 28 C 4.960888 4.962655 6.509672 12.847516 5.122878 29 C 5.548044 5.067724 7.178360 13.907610 5.570565 30 C 5.277811 4.721619 6.658253 13.739228 5.396342 31 C 4.364486 4.257576 5.336222 12.502400 4.759990 32 H 2.094568 2.144718 6.884002 10.893681 1.077452 33 H 3.224338 2.147066 6.088756 12.467143 3.140598 34 H 3.498951 5.419237 1.960038 8.142845 4.746554 35 H 5.062968 5.866212 3.314875 10.914292 6.005409 36 H 7.352442 8.954763 3.340584 7.705764 8.583125 37 H 7.627598 9.513560 4.076030 5.620160 8.860687 38 H 8.843855 10.901013 5.825755 3.483337 10.020916 39 H 7.088574 9.347225 4.861748 3.484027 8.221130 40 H 5.504745 7.690471 2.492038 5.631846 6.768248 41 H 3.953430 4.920339 4.918832 10.748143 4.542322 42 H 6.459341 5.753493 8.246827 14.915413 6.336213 43 H 6.033092 5.189904 7.413488 14.629170 6.054619 44 H 3.283959 3.899510 3.763482 10.633235 4.107162 45 H 2.619202 4.195461 2.695964 8.930499 3.815046 46 H 5.622607 7.075345 2.924509 9.531923 6.711381 47 H 6.651644 7.841267 3.442871 10.486692 7.717974 48 H 5.879054 6.795460 4.132723 11.228100 6.760455 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439674 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867016 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892141 2.503748 1.499663 2.477768 17 C 7.054001 4.644582 4.772100 3.903873 4.682837 18 C 6.703056 4.263558 4.238171 3.656466 4.325931 19 C 10.730298 8.835615 8.880659 8.881282 9.192138 20 C 7.544525 5.242669 5.249534 4.912655 5.438142 21 C 8.531851 6.310360 6.508822 6.131029 6.724973 22 C 9.485885 7.381364 7.567705 7.321291 7.829324 23 C 9.564026 7.548412 7.584617 7.508225 7.869345 24 C 8.698073 6.686256 6.540797 6.558147 6.809232 25 C 7.652268 5.486108 5.286620 5.199989 5.509032 26 C 3.290246 2.527700 1.516850 2.516212 3.004205 27 C 4.024076 3.636014 2.525888 3.554997 3.567800 28 C 4.604469 4.771116 3.793532 4.696152 4.571910 29 C 4.615537 5.106203 4.334308 5.072641 5.081047 30 C 3.981935 4.383943 3.832050 4.406896 4.702367 31 C 3.265967 3.081813 2.546877 3.134167 3.707937 32 H 3.123256 4.454303 5.118610 6.635635 7.563226 33 H 1.077240 2.824274 3.703248 4.709227 5.898745 34 H 4.706214 2.637003 1.919493 2.478746 3.008490 35 H 4.633967 2.753439 2.157453 1.089591 2.153816 36 H 7.918477 5.584733 5.821829 4.936867 5.688523 37 H 8.708488 6.490303 6.815704 6.306893 7.008869 38 H 10.312400 8.254311 8.534756 8.253614 8.805095 39 H 9.001177 7.130191 6.869214 7.025206 7.145106 40 H 7.109472 4.979063 4.551622 4.566332 4.737958 41 H 4.533165 3.895092 2.722534 3.780233 3.653969 42 H 5.438921 6.153208 5.413662 6.115910 6.037272 43 H 4.436841 5.042086 4.676263 5.095519 5.453609 44 H 2.638811 1.086272 2.183353 2.663767 4.134484 45 H 3.272217 1.087342 2.157241 2.846676 4.213369 46 H 6.184349 4.175262 2.772266 2.157932 1.088373 47 H 6.752466 4.686071 3.498469 2.163384 1.088343 48 H 5.818628 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722554 10.257516 6.734458 27 C 4.828000 7.187681 6.529848 10.533357 7.362484 28 C 6.071489 8.466742 7.874492 11.876163 8.738693 29 C 6.522990 8.911740 8.507680 12.897969 9.517531 30 C 5.829317 8.135358 7.910533 12.681639 9.046929 31 C 4.500260 6.782290 6.560238 11.425884 7.714575 32 H 7.059807 8.502752 7.734146 10.106537 8.040441 33 H 5.473836 7.181825 7.017151 11.439817 8.010355 34 H 2.469337 4.213064 3.202408 7.087681 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825422 2.718317 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876124 4.619405 2.667718 3.397246 40 H 3.756445 4.032821 2.677116 4.580161 2.144447 41 H 4.847727 7.102211 6.268096 9.800319 6.919765 42 H 7.580173 9.971502 9.579682 13.920248 10.585973 43 H 6.474827 8.685091 8.601754 13.554549 9.808963 44 H 3.044465 4.662459 4.599479 9.534954 5.743852 45 H 2.632101 3.930169 3.455482 7.854035 4.314684 46 H 2.745148 4.782142 4.140271 8.473088 5.014245 47 H 2.699053 4.526404 4.395805 9.382523 5.560971 48 H 3.427902 5.713555 5.374892 10.150498 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998999 7.884248 6.673718 27 C 8.706289 9.618486 9.368548 8.137980 7.045788 28 C 10.083284 10.999958 10.732051 9.483134 8.411865 29 C 10.820293 11.833706 11.693547 10.504170 9.355616 30 C 10.279736 11.387011 11.407194 10.315782 9.085066 31 C 8.923793 10.050472 10.126104 9.084348 7.825460 32 H 8.968654 9.532381 9.245866 8.346893 7.705928 33 H 8.977980 10.028266 10.214245 9.379805 8.252069 34 H 5.148627 6.027094 5.843528 4.702636 3.516903 35 H 6.802561 8.064263 8.377793 7.511425 6.139610 36 H 2.909711 4.235066 5.267345 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285888 9.086442 8.704399 7.417413 6.422630 42 H 11.894840 12.899586 12.733653 11.524867 10.396042 43 H 10.990774 12.148255 12.253180 11.211713 9.951165 44 H 6.708151 7.877755 8.206306 7.444926 6.197117 45 H 5.311053 6.356357 6.567984 5.796201 4.630477 46 H 6.362431 7.338251 7.212590 6.061893 4.842175 47 H 6.749073 7.894664 8.045008 7.085682 5.785079 48 H 7.780555 8.868226 8.852719 7.736811 6.467268 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137084 5.135984 5.710400 6.256580 6.252269 33 H 3.395699 4.310154 4.740059 4.451085 3.559751 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234969 8.256369 9.528706 9.938641 9.113832 37 H 8.326465 9.154192 10.513579 11.136012 10.473274 38 H 10.034375 10.646052 12.028439 12.830138 12.335310 39 H 8.099978 8.171435 9.468241 10.583390 10.535055 40 H 5.844667 6.096445 7.444649 8.443675 8.269329 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899255 4.198109 5.176693 5.237500 4.263856 45 H 3.443715 4.433322 5.668794 6.124717 5.451708 46 H 3.360043 3.611569 4.716430 5.485160 5.324317 47 H 3.995880 4.610891 5.522439 5.912923 5.448106 48 H 2.664137 3.038786 3.795162 4.214835 3.949809 31 32 33 34 35 31 C 0.000000 32 H 5.715366 0.000000 33 H 2.933298 4.152841 0.000000 34 H 4.416138 5.390230 5.247619 0.000000 35 H 2.804532 7.004052 4.398961 3.488096 0.000000 36 H 7.763943 9.350331 8.015628 5.249476 5.199870 37 H 9.099225 9.418099 9.050798 5.696315 6.829032 38 H 10.984213 10.354230 10.832721 7.057183 8.936678 39 H 9.376411 8.350449 9.752161 4.963171 8.037913 40 H 7.066485 7.169738 7.724066 2.689764 5.584950 41 H 3.358345 5.063898 5.009620 3.154518 4.414017 42 H 3.376745 6.939907 5.224879 6.904383 5.947380 43 H 2.129402 6.930806 3.786224 6.532395 4.530777 44 H 2.972315 5.153517 2.540630 3.533877 2.451020 45 H 4.130949 4.682957 3.704667 2.395961 3.255702 46 H 4.353312 7.438576 6.392994 2.552157 3.054041 47 H 4.500933 8.579355 6.691784 3.836279 2.508405 48 H 3.199537 7.594363 5.775835 3.651988 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685988 2.449231 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465912 0.000000 41 H 8.175466 8.844535 10.137702 7.346912 5.421274 42 H 10.993850 12.214006 13.900795 11.565364 9.465185 43 H 9.610824 11.099775 13.062889 11.484723 9.181666 44 H 5.522410 6.720061 8.685337 7.982275 5.776379 45 H 4.826719 5.504174 7.207118 6.317676 4.271454 46 H 5.799766 6.801716 8.358198 6.287629 3.971278 47 H 5.429589 6.936219 8.818151 7.500485 5.133945 48 H 6.718153 8.072204 9.856836 7.990642 5.625346 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246964 4.715958 0.000000 45 H 4.478444 7.181598 6.118473 1.767023 0.000000 46 H 3.371172 6.436798 6.187907 4.651740 4.332316 47 H 4.719873 6.816333 6.074719 4.766468 4.906623 48 H 3.315580 5.103895 4.705193 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388970 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843767358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445236487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000023 -0.000011 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000153 0.000005884 0.000002350 2 9 0.000002985 0.000004405 0.000002030 3 9 -0.000002903 -0.000002573 -0.000001332 4 8 -0.000001136 -0.000001407 -0.000000617 5 7 0.000004859 -0.000001263 0.000000003 6 7 0.000004660 -0.000003758 -0.000000624 7 7 0.000007613 -0.000003122 -0.000000196 8 7 -0.000001423 0.000001288 0.000000290 9 7 -0.000003644 -0.000007661 -0.000003359 10 6 0.000006446 -0.000004952 -0.000001472 11 6 0.000006653 -0.000001107 0.000000249 12 6 0.000003396 0.000000680 0.000000667 13 6 0.000000130 0.000000813 0.000000278 14 6 -0.000001119 0.000003259 0.000001112 15 6 -0.000004208 0.000003454 0.000000849 16 6 -0.000001014 0.000003355 0.000001157 17 6 -0.000000216 0.000004225 0.000001633 18 6 -0.000001165 0.000001769 0.000000625 19 6 -0.000003349 -0.000005953 -0.000002823 20 6 -0.000001661 -0.000000198 -0.000000254 21 6 -0.000000845 0.000000037 -0.000000097 22 6 -0.000001387 -0.000001882 -0.000000871 23 6 -0.000002673 -0.000004083 -0.000001858 24 6 -0.000003498 -0.000004327 -0.000002082 25 6 -0.000003009 -0.000002404 -0.000001286 26 6 0.000000163 0.000000832 0.000000259 27 6 -0.000001436 -0.000000898 -0.000000452 28 6 -0.000001392 -0.000000847 -0.000000578 29 6 -0.000000154 0.000001006 0.000000415 30 6 0.000001274 0.000002792 0.000001326 31 6 0.000001528 0.000002610 0.000001159 32 1 0.000006804 -0.000006963 -0.000001896 33 1 0.000007084 0.000000903 0.000001135 34 1 -0.000001402 -0.000001224 -0.000000637 35 1 -0.000000069 0.000004873 0.000001913 36 1 0.000000166 0.000005064 0.000001994 37 1 0.000000215 0.000001694 0.000000676 38 1 -0.000000746 -0.000001668 -0.000000758 39 1 -0.000004563 -0.000006002 -0.000002865 40 1 -0.000003623 -0.000002588 -0.000001441 41 1 -0.000002407 -0.000002381 -0.000001208 42 1 -0.000000243 0.000001005 0.000000334 43 1 0.000002467 0.000004231 0.000001918 44 1 0.000004298 0.000002408 0.000001461 45 1 0.000003227 0.000000071 0.000000409 46 1 -0.000005238 0.000001805 0.000000102 47 1 -0.000005187 0.000005209 0.000001449 48 1 -0.000004410 0.000003588 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007661 RMS 0.000002883 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 0.000000042 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= 7.91D-11 DEPred=-2.44D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.88002685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72600 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 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-0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02856 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000032 0.000004 NO Predicted change in Energy=-2.106114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103433 6.707367 2 9 0 -1.697012 11.031333 3.033302 3 9 0 2.321691 9.168296 -0.073668 4 8 0 1.177106 8.315101 4.493242 5 7 0 1.079490 11.286961 4.980483 6 7 0 2.365756 11.070368 5.323404 7 7 0 2.157532 13.025850 4.211450 8 7 0 -0.480709 7.326356 6.511798 9 7 0 3.577542 4.015288 12.028145 10 6 0 2.968072 12.140462 4.842018 11 6 0 0.976249 12.449064 4.316269 12 6 0 0.046921 10.313932 5.241096 13 6 0 0.063431 9.133620 4.239872 14 6 0 -1.258353 8.319587 4.396131 15 6 0 -1.263071 7.089966 3.487269 16 6 0 -1.428187 7.895648 5.824564 17 6 0 -2.170576 7.374890 8.072491 18 6 0 -0.877304 7.027783 7.795511 19 6 0 2.820984 4.525283 11.312731 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209765 6.269754 10.078397 22 6 0 0.686064 5.658916 10.933817 23 6 0 1.889906 5.153166 10.432324 24 6 0 2.181777 5.265517 9.070251 25 6 0 1.276002 5.876101 8.223175 26 6 0 0.193140 9.629455 2.812231 27 6 0 1.221575 9.170874 1.995450 28 6 0 1.318255 9.627097 0.694059 29 6 0 0.425106 10.532903 0.153623 30 6 0 -0.603151 11.000350 0.960298 31 6 0 -0.697127 10.542544 2.259197 32 1 0 4.028928 12.289710 4.956963 33 1 0 0.036022 12.825298 3.949025 34 1 0 0.990441 7.853052 5.328566 35 1 0 -2.085189 8.975599 4.125577 36 1 0 -2.727369 7.232354 8.982260 37 1 0 -1.128305 6.670764 10.482292 38 1 0 0.463881 5.576414 11.987641 39 1 0 3.111342 4.873605 8.683838 40 1 0 1.495440 5.957830 7.169228 41 1 0 1.937470 8.463538 2.382143 42 1 0 0.535748 10.864221 -0.867934 43 1 0 -1.327379 11.713794 0.596275 44 1 0 -0.907543 10.831632 5.209921 45 1 0 0.199389 9.921316 6.243553 46 1 0 -0.412925 6.452169 3.721838 47 1 0 -2.178822 6.518869 3.627769 48 1 0 -1.198173 7.387800 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850257 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646700 4.215436 4.784839 0.000000 5 N 5.382813 3.400856 5.619274 3.013119 0.000000 6 N 6.202782 4.663923 5.722605 3.113448 1.348698 7 N 7.487694 4.497070 5.768008 4.819938 2.185708 8 N 2.551088 5.225531 7.390166 2.792943 4.523885 9 N 9.328286 12.567936 13.213044 9.001403 10.430102 10 C 7.364977 5.124903 5.780618 4.238230 2.077108 11 C 6.296663 3.286683 5.643155 4.142622 1.342506 12 C 3.966915 2.903502 5.893537 2.414939 1.442534 13 C 3.993450 2.855921 4.869042 1.405149 2.493544 14 C 2.844707 3.066479 5.789311 2.437398 3.822602 15 C 3.752928 3.991086 5.463538 2.909880 5.033095 16 C 1.731084 4.206654 7.104249 2.955657 4.301387 17 C 1.711817 6.243979 9.474000 4.990190 5.952122 18 C 2.538353 6.275266 8.760099 4.096677 5.467543 19 C 8.171468 11.458182 12.306785 7.973111 9.426053 20 C 3.975386 7.547057 9.487646 4.770100 6.243076 21 C 4.688072 8.632375 10.856990 6.107439 7.267962 22 C 6.059509 9.846830 11.668580 6.984086 8.201943 23 C 6.748947 10.107639 11.255380 6.765989 8.246380 24 C 6.284004 9.205128 9.942963 5.590915 7.361999 25 C 4.971930 7.896202 8.987192 4.457679 6.311186 26 C 5.204320 2.363644 3.615496 2.349790 2.869540 27 C 6.352251 3.613391 2.343398 2.640698 3.661752 28 C 7.503182 4.066421 1.344167 4.021821 4.602780 29 C 7.741322 3.611699 2.347519 4.931170 4.929036 30 C 6.834382 2.344107 3.602805 4.781377 4.367529 31 C 5.531723 1.355701 4.055129 3.669497 3.334055 32 H 8.284688 6.170119 6.161585 4.913802 3.115324 33 H 6.208094 2.657115 5.897458 4.684028 2.125843 34 H 4.137656 4.753116 5.717186 0.972676 3.452654 35 H 2.845103 2.360040 6.090269 3.348731 4.011041 36 H 2.442264 7.133301 10.547545 6.047193 6.851732 37 H 4.410330 8.650171 11.382813 6.624763 7.513558 38 H 6.752841 10.705409 12.721173 8.010937 9.060330 39 H 7.106807 9.641910 9.785797 5.757278 7.679478 40 H 4.915324 7.282724 7.965508 3.580358 5.776093 41 H 6.501101 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888832 43 H 7.270607 2.557632 4.499343 5.745425 5.019610 44 H 3.696755 2.323964 6.411782 3.345492 2.051406 45 H 3.625282 3.890268 6.706600 2.568939 2.057890 46 H 4.223618 4.805383 5.409375 2.567835 5.214087 47 H 3.538184 4.576883 6.401149 3.903555 5.931368 48 H 4.648469 3.724709 4.678645 3.272337 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688508 0.000000 9 N 9.807963 12.012801 7.606751 0.000000 10 C 1.318946 1.355915 6.152875 10.864176 0.000000 11 C 2.201330 1.318749 5.760660 11.720424 2.083028 12 C 2.440485 3.587388 3.289177 9.909704 3.468227 13 C 3.197771 4.419901 2.953631 9.960096 4.223816 14 C 4.643360 5.818186 2.463185 10.008022 5.714942 15 C 5.690639 6.889099 3.133008 10.287455 6.726472 16 C 4.972325 6.463629 1.301575 8.865604 6.189583 17 C 6.464701 8.097747 2.300820 7.744352 7.717017 18 C 5.742059 7.617908 1.376355 6.843681 7.046242 19 C 8.883548 11.096307 6.464995 1.159436 9.994134 20 C 6.221860 8.289711 2.455755 5.377741 7.517177 21 C 7.231125 9.255809 3.729671 4.819526 8.484310 22 C 7.973827 10.081030 4.867851 3.501387 9.183029 23 C 7.832035 10.037433 5.070809 2.586412 9.013116 24 C 6.911512 9.155944 4.228661 3.501481 8.109320 25 C 6.047863 8.245602 2.849226 4.820530 7.316935 26 C 3.619735 4.165592 4.409663 11.309559 4.257398 27 C 3.999062 4.543953 5.166954 11.523264 4.468965 28 C 4.960960 4.962655 6.509667 12.847501 5.122935 29 C 5.548119 5.067745 7.178358 13.907603 5.570634 30 C 5.277878 4.721653 6.658255 13.739233 5.396409 31 C 4.364540 4.257602 5.336227 12.502408 4.760041 32 H 2.094568 2.144718 6.883983 10.893642 1.077452 33 H 3.224338 2.147066 6.088774 12.467189 3.140598 34 H 3.498948 5.419215 1.960033 8.142843 4.746539 35 H 5.062979 5.866224 3.314876 10.914293 6.005422 36 H 7.352381 8.954746 3.340584 7.705766 8.583075 37 H 7.627524 9.513533 4.076029 5.620161 8.860621 38 H 8.843795 10.900995 5.825754 3.483337 10.020859 39 H 7.088602 9.347251 4.861746 3.484027 8.221150 40 H 5.504776 7.690496 2.492037 5.631846 6.768270 41 H 3.953480 4.920313 4.918823 10.748122 4.542344 42 H 6.459418 5.753518 8.246824 14.915403 6.336288 43 H 6.033157 5.189950 7.413492 14.629179 6.054691 44 H 3.283955 3.899515 3.763513 10.633284 4.107162 45 H 2.619187 4.195462 2.695979 8.930543 3.815038 46 H 5.622618 7.075327 2.924495 9.531891 6.711379 47 H 6.651654 7.841266 3.442854 10.486657 7.717980 48 H 5.879086 6.795458 4.132714 11.228075 6.760476 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439657 1.547857 0.000000 14 C 4.695998 2.528857 1.560185 0.000000 15 C 5.867003 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477768 17 C 7.054003 4.644573 4.772095 3.903874 4.682842 18 C 6.703064 4.263567 4.238172 3.656465 4.325925 19 C 10.730324 8.835646 8.880665 8.881278 9.192114 20 C 7.544539 5.242687 5.249536 4.912653 5.438129 21 C 8.531859 6.310367 6.508820 6.131027 6.724965 22 C 9.485898 7.381379 7.567704 7.321289 7.829311 23 C 9.564049 7.548440 7.584622 7.508221 7.869323 24 C 8.698102 6.686294 6.540808 6.558142 6.809205 25 C 7.652294 5.486144 5.286631 5.199985 5.509007 26 C 3.290226 2.527702 1.516850 2.516212 3.004202 27 C 4.024042 3.636016 2.525889 3.554996 3.567796 28 C 4.604440 4.771120 3.793533 4.696150 4.571904 29 C 4.615523 5.106208 4.334308 5.072640 5.081039 30 C 3.981936 4.383947 3.832051 4.406895 4.702359 31 C 3.265968 3.081817 2.546878 3.134167 3.707931 32 H 3.123256 4.454303 5.118622 6.635642 7.563240 33 H 1.077241 2.824274 3.703218 4.709218 5.898720 34 H 4.706195 2.637008 1.919494 2.478742 3.008486 35 H 4.633975 2.753436 2.157452 1.089591 2.153817 36 H 7.918480 5.584721 5.821823 4.936868 5.688529 37 H 8.708487 6.490298 6.815696 6.306892 7.008868 38 H 10.312409 8.254320 8.534753 8.253612 8.805085 39 H 9.001214 7.130238 6.869230 7.025201 7.145072 40 H 7.109504 4.979109 4.551639 4.566327 4.737925 41 H 4.533123 3.895093 2.722534 3.780232 3.653966 42 H 5.438909 6.153212 5.413663 6.115909 6.037263 43 H 4.436855 5.042091 4.676264 5.095518 5.453601 44 H 2.638820 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846667 4.213364 46 H 6.184327 4.175263 2.772265 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818613 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257516 6.734458 27 C 4.827997 7.187675 6.529842 10.533345 7.362476 28 C 6.071486 8.466738 7.874486 11.876149 8.738684 29 C 6.522989 8.911739 8.507678 12.897962 9.517527 30 C 5.829317 8.135359 7.910536 12.681643 9.046932 31 C 4.500261 6.782292 6.560242 11.425893 7.714581 32 H 7.059789 8.502695 7.734102 10.106496 8.040396 33 H 5.473847 7.181852 7.017178 11.439861 8.010389 34 H 2.469330 4.213051 3.202399 7.087678 3.801853 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718320 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619404 2.667718 3.397246 40 H 3.756442 4.032818 2.677115 4.580162 2.144446 41 H 4.847722 7.102201 6.268085 9.800299 6.919751 42 H 7.580171 9.971501 9.579679 13.920239 10.585968 43 H 6.474829 8.685095 8.601759 13.554558 9.808969 44 H 3.044481 4.662471 4.599507 9.535002 5.743888 45 H 2.632088 3.930145 3.455485 7.854076 4.314704 46 H 2.745149 4.782148 4.140264 8.473058 5.014229 47 H 2.699052 4.526411 4.395795 9.382489 5.560952 48 H 3.427902 5.713559 5.374887 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.999000 7.884253 6.673722 27 C 8.706277 9.618473 9.368537 8.137973 7.045782 28 C 10.083273 10.999944 10.732039 9.483124 8.411857 29 C 10.820288 11.833699 11.693541 10.504165 9.355613 30 C 10.279738 11.387014 11.407198 10.315787 9.085071 31 C 8.923796 10.050477 10.126112 9.084358 7.825469 32 H 8.968583 9.532311 9.245824 8.346879 7.705915 33 H 8.978015 10.028305 10.214287 9.379845 8.252105 34 H 5.148614 6.027083 5.843524 4.702640 3.516908 35 H 6.802564 8.064265 8.377794 7.511425 6.139609 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086422 8.704381 7.417399 6.422618 42 H 11.894834 12.899579 12.733645 11.524860 10.396037 43 H 10.990780 12.148262 12.253188 11.211722 9.951173 44 H 6.708180 7.877790 8.206351 7.444977 6.197165 45 H 5.311058 6.356374 6.568021 5.796253 4.630525 46 H 6.362420 7.338234 7.212563 6.061859 4.842144 47 H 6.749062 7.894646 8.044978 7.085642 5.785043 48 H 7.780547 8.868214 8.852699 7.736785 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137130 5.136042 5.710482 6.256674 6.252354 33 H 3.395644 4.310081 4.739981 4.451015 3.559700 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256363 9.528701 9.938639 9.113834 37 H 8.326458 9.154178 10.513566 11.136005 10.473274 38 H 10.034370 10.646038 12.028424 12.830131 12.335312 39 H 8.099986 8.171430 9.468231 10.583387 10.535061 40 H 5.844676 6.096444 7.444644 8.443673 8.269335 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237493 4.263849 45 H 3.443718 4.433329 5.668801 6.124723 5.451712 46 H 3.360036 3.611559 4.716418 5.485147 5.324306 47 H 3.995878 4.610888 5.522434 5.912918 5.448101 48 H 2.664135 3.038785 3.795158 4.214827 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715428 0.000000 33 H 2.933256 4.152841 0.000000 34 H 4.416138 5.390215 5.247597 0.000000 35 H 2.804533 7.004067 4.398964 3.488093 0.000000 36 H 7.763944 9.350263 8.015659 5.249463 5.199872 37 H 9.099225 9.418008 9.050830 5.696296 6.829035 38 H 10.984217 10.354146 10.832761 7.057169 8.936681 39 H 9.376423 8.350459 9.752202 4.963182 8.037911 40 H 7.066495 7.169754 7.724100 2.689782 5.584948 41 H 3.358345 5.063939 5.009548 3.154515 4.414017 42 H 3.376744 6.940010 5.224811 6.904382 5.947382 43 H 2.129402 6.930895 3.786190 6.532395 4.530779 44 H 2.972308 5.153515 2.540644 3.533887 2.451023 45 H 4.130951 4.682945 3.704680 2.395972 3.255687 46 H 4.353304 7.438580 6.392959 2.552152 3.054041 47 H 4.500930 8.579366 6.691769 3.836272 2.508406 48 H 3.199529 7.594395 5.775797 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285873 4.942337 2.465912 0.000000 41 H 8.175456 8.844515 10.137679 7.346901 5.421268 42 H 10.993849 12.214000 13.900787 11.565358 9.465181 43 H 9.610828 11.099780 13.062896 11.484733 9.181674 44 H 5.522419 6.720080 8.685368 7.982332 5.776431 45 H 4.826691 5.504160 7.207127 6.317740 4.271515 46 H 5.799774 6.801713 8.358184 6.287588 3.971237 47 H 5.429599 6.936220 8.818139 7.500437 5.133897 48 H 6.718158 8.072203 9.856827 7.990611 5.625317 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478452 7.181605 6.118476 1.767023 0.000000 46 H 3.371164 6.436784 6.187896 4.651745 4.332315 47 H 4.719871 6.816327 6.074714 4.766475 4.906614 48 H 3.315583 5.103886 4.705182 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838821755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440291014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000022 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2001 89. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000112 0.000005916 0.000002292 2 9 0.000002946 0.000004417 0.000002092 3 9 -0.000002886 -0.000002576 -0.000001354 4 8 -0.000001105 -0.000001357 -0.000000711 5 7 0.000005029 -0.000001159 0.000000036 6 7 0.000004875 -0.000004021 -0.000001271 7 7 0.000007522 -0.000003289 -0.000000590 8 7 -0.000001558 0.000001344 0.000000385 9 7 -0.000003752 -0.000007569 -0.000003449 10 6 0.000006422 -0.000004877 -0.000000778 11 6 0.000006556 -0.000000860 0.000000499 12 6 0.000003186 0.000000515 0.000000570 13 6 0.000000355 0.000000689 0.000000325 14 6 -0.000001215 0.000003315 0.000001175 15 6 -0.000004213 0.000003503 0.000000921 16 6 -0.000000910 0.000003199 0.000001199 17 6 -0.000000285 0.000004165 0.000001555 18 6 -0.000001040 0.000001824 0.000000558 19 6 -0.000003166 -0.000006096 -0.000002645 20 6 -0.000001644 -0.000000209 -0.000000261 21 6 -0.000000866 0.000000013 -0.000000089 22 6 -0.000001386 -0.000001855 -0.000000919 23 6 -0.000002746 -0.000004033 -0.000001931 24 6 -0.000003532 -0.000004298 -0.000002098 25 6 -0.000002946 -0.000002403 -0.000001288 26 6 0.000000160 0.000000861 0.000000406 27 6 -0.000001292 -0.000000957 -0.000000544 28 6 -0.000001471 -0.000000844 -0.000000396 29 6 -0.000000101 0.000000995 0.000000315 30 6 0.000001404 0.000002785 0.000001184 31 6 0.000001404 0.000002719 0.000001255 32 1 0.000006837 -0.000006902 -0.000001954 33 1 0.000007108 0.000000892 0.000001207 34 1 -0.000001357 -0.000001225 -0.000000622 35 1 -0.000000184 0.000004925 0.000001895 36 1 0.000000161 0.000005074 0.000002018 37 1 0.000000207 0.000001681 0.000000692 38 1 -0.000000759 -0.000001684 -0.000000719 39 1 -0.000004547 -0.000005990 -0.000002871 40 1 -0.000003609 -0.000002586 -0.000001409 41 1 -0.000002425 -0.000002368 -0.000001223 42 1 -0.000000262 0.000001004 0.000000373 43 1 0.000002453 0.000004231 0.000001952 44 1 0.000004095 0.000002428 0.000001397 45 1 0.000003264 0.000000100 0.000000415 46 1 -0.000005239 0.000001801 0.000000107 47 1 -0.000005184 0.000005181 0.000001422 48 1 -0.000004414 0.000003581 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007569 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000043 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.26D-10 DEPred=-2.11D-11 R= 5.96D+00 Trust test= 5.96D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.26412051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 -0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.126705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103403 6.707352 2 9 0 -1.696994 11.031346 3.033329 3 9 0 2.321676 9.168305 -0.073683 4 8 0 1.177104 8.315070 4.493224 5 7 0 1.079508 11.286941 4.980476 6 7 0 2.365788 11.070331 5.323333 7 7 0 2.157523 13.025852 4.211454 8 7 0 -0.480710 7.326353 6.511796 9 7 0 3.577543 4.015337 12.028176 10 6 0 2.968087 12.140440 4.841959 11 6 0 0.976242 12.449067 4.316305 12 6 0 0.046945 10.313908 5.241102 13 6 0 0.063437 9.133604 4.239868 14 6 0 -1.258354 8.319583 4.396127 15 6 0 -1.263087 7.089966 3.487259 16 6 0 -1.428189 7.895637 5.824558 17 6 0 -2.170589 7.374862 8.072478 18 6 0 -0.877310 7.027771 7.795506 19 6 0 2.820984 4.525320 11.312756 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209786 6.269736 10.078394 22 6 0 0.686045 5.658910 10.933822 23 6 0 1.889904 5.153190 10.432341 24 6 0 2.181791 5.265558 9.070272 25 6 0 1.276014 5.876129 8.223189 26 6 0 0.193143 9.629451 2.812232 27 6 0 1.221570 9.170870 1.995441 28 6 0 1.318249 9.627107 0.694055 29 6 0 0.425106 10.532929 0.153633 30 6 0 -0.603142 11.000376 0.960319 31 6 0 -0.697117 10.542557 2.259213 32 1 0 4.028948 12.289680 4.956863 33 1 0 0.036001 12.825317 3.949114 34 1 0 0.990444 7.853026 5.328551 35 1 0 -2.085185 8.975604 4.125579 36 1 0 -2.727386 7.232319 8.982243 37 1 0 -1.128340 6.670722 10.482281 38 1 0 0.463849 5.576396 11.987642 39 1 0 3.111369 4.873669 8.683868 40 1 0 1.495466 5.957871 7.169246 41 1 0 1.937460 8.463523 2.382122 42 1 0 0.535746 10.864257 -0.867920 43 1 0 -1.327365 11.713832 0.596308 44 1 0 -0.907520 10.831608 5.209947 45 1 0 0.199430 9.921284 6.243553 46 1 0 -0.412948 6.452159 3.721824 47 1 0 -2.178844 6.518880 3.627755 48 1 0 -1.198187 7.387805 2.442294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784840 0.000000 5 N 5.382837 3.400834 5.619264 3.013132 0.000000 6 N 6.202827 4.663886 5.722537 3.113441 1.348698 7 N 7.487709 4.497036 5.768017 4.819967 2.185708 8 N 2.551088 5.225519 7.390175 2.792946 4.523879 9 N 9.328286 12.567912 13.213072 9.001406 10.430076 10 C 7.365013 5.124862 5.780568 4.238242 2.077108 11 C 6.296668 3.286663 5.643190 4.142654 1.342506 12 C 3.966936 2.903498 5.893534 2.414941 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789313 2.437397 3.822600 15 C 3.752914 3.991090 5.463545 2.909876 5.033095 16 C 1.731084 4.206648 7.104254 2.955661 4.301391 17 C 1.711817 6.243973 9.474008 4.990201 5.952140 18 C 2.538354 6.275255 8.760110 4.096684 5.467546 19 C 8.171469 11.458159 12.306811 7.973115 9.426029 20 C 3.975386 7.547040 9.487661 4.770106 6.243070 21 C 4.688070 8.632361 10.857010 6.107453 7.267970 22 C 6.059507 9.846813 11.668603 6.984098 8.201943 23 C 6.748947 10.107617 11.255403 6.765994 8.246361 24 C 6.284006 9.205105 9.942983 5.590911 7.361964 25 C 4.971932 7.896182 8.987208 4.457673 6.311156 26 C 5.204324 2.363643 3.615496 2.349790 2.869529 27 C 6.352255 3.613391 2.343398 2.640699 3.661745 28 C 7.503184 4.066421 1.344167 4.021822 4.602766 29 C 7.741322 3.611699 2.347519 4.931171 4.929015 30 C 6.834382 2.344108 3.602805 4.781377 4.367504 31 C 5.531725 1.355701 4.055130 3.669497 3.334033 32 H 8.284732 6.170073 6.161506 4.913807 3.115324 33 H 6.208081 2.657116 5.897537 4.684069 2.125844 34 H 4.137668 4.753113 5.717190 0.972675 3.452661 35 H 2.845102 2.360038 6.090267 3.348731 4.011036 36 H 2.442263 7.133295 10.547552 6.047205 6.851754 37 H 4.410327 8.650161 11.382833 6.624783 7.513583 38 H 6.752839 10.705393 12.721198 8.010953 9.060339 39 H 7.106810 9.641884 9.785817 5.757266 7.679429 40 H 4.915329 7.282702 7.965521 3.580339 5.776047 41 H 6.501107 4.497448 2.583663 2.248762 3.931821 42 H 8.765269 4.498088 2.587781 5.970893 5.888810 43 H 7.270606 2.557633 4.499343 5.745425 5.019582 44 H 3.696761 2.323969 6.411788 3.345492 2.051405 45 H 3.625324 3.890270 6.706592 2.568935 2.057892 46 H 4.223603 4.805388 5.409389 2.567832 5.214091 47 H 3.538162 4.576885 6.401155 3.903553 5.931367 48 H 4.648457 3.724717 4.678648 3.272330 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688507 0.000000 9 N 9.807967 12.012784 7.606753 0.000000 10 C 1.318946 1.355915 6.152884 10.864182 0.000000 11 C 2.201330 1.318749 5.760650 11.720389 2.083029 12 C 2.440485 3.587388 3.289159 9.909667 3.468228 13 C 3.197754 4.419909 2.953626 9.960088 4.223810 14 C 4.643353 5.818185 2.463187 10.008027 5.714938 15 C 5.690624 6.889105 3.133021 10.287483 6.726465 16 C 4.972340 6.463632 1.301575 8.865606 6.189596 17 C 6.464751 8.097761 2.300819 7.744352 7.717057 18 C 5.742091 7.617913 1.376355 6.843682 7.046268 19 C 8.883555 11.096292 6.464997 1.159436 9.994143 20 C 6.221885 8.289711 2.455755 5.377742 7.517199 21 C 7.231175 9.255821 3.729672 4.819526 8.484355 22 C 7.973869 10.081036 4.867853 3.501386 9.183067 23 C 7.832048 10.037422 5.070811 2.586412 9.013129 24 C 6.911497 9.155919 4.228663 3.501482 8.109309 25 C 6.047851 8.245580 2.849227 4.820530 7.316926 26 C 3.619689 4.165591 4.409662 11.309557 4.257367 27 C 3.999006 4.543964 5.166959 11.523277 4.468930 28 C 4.960892 4.962655 6.509673 12.847517 5.122882 29 C 5.548048 5.067726 7.178361 13.907610 5.570569 30 C 5.277815 4.721621 6.658253 13.739227 5.396346 31 C 4.364489 4.257578 5.336222 12.502398 4.759992 32 H 2.094568 2.144718 6.884000 10.893667 1.077452 33 H 3.224339 2.147066 6.088755 12.467137 3.140598 34 H 3.498950 5.419235 1.960038 8.142845 4.746553 35 H 5.062969 5.866213 3.314875 10.914292 6.005409 36 H 7.352440 8.954763 3.340584 7.705765 8.583123 37 H 7.627596 9.513560 4.076030 5.620160 8.860686 38 H 8.843851 10.901010 5.825755 3.483337 10.020911 39 H 7.088561 9.347213 4.861748 3.484028 8.221116 40 H 5.504734 7.690461 2.492038 5.631846 6.768237 41 H 3.953433 4.920338 4.918833 10.748144 4.542324 42 H 6.459345 5.753494 8.246828 14.915413 6.336217 43 H 6.033095 5.189906 7.413488 14.629168 6.054623 44 H 3.283959 3.899510 3.763481 10.633231 4.107162 45 H 2.619201 4.195460 2.695962 8.930494 3.815046 46 H 5.622608 7.075344 2.924509 9.531926 6.711381 47 H 6.651644 7.841267 3.442872 10.486696 7.717974 48 H 5.879056 6.795460 4.132723 11.228102 6.760456 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439673 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867015 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892141 2.503748 1.499663 2.477767 17 C 7.054001 4.644582 4.772101 3.903873 4.682836 18 C 6.703054 4.263557 4.238171 3.656466 4.325931 19 C 10.730291 8.835611 8.880658 8.881282 9.192140 20 C 7.544522 5.242667 5.249533 4.912655 5.438143 21 C 8.531849 6.310359 6.508823 6.131029 6.724974 22 C 9.485882 7.381362 7.567705 7.321292 7.829325 23 C 9.564020 7.548408 7.584616 7.508225 7.869347 24 C 8.698065 6.686251 6.540795 6.558147 6.809235 25 C 7.652261 5.486104 5.286618 5.199989 5.509035 26 C 3.290245 2.527700 1.516850 2.516212 3.004206 27 C 4.024074 3.636014 2.525889 3.554997 3.567801 28 C 4.604468 4.771116 3.793533 4.696152 4.571911 29 C 4.615536 5.106203 4.334308 5.072641 5.081048 30 C 3.981935 4.383943 3.832050 4.406896 4.702368 31 C 3.265967 3.081813 2.546877 3.134167 3.707937 32 H 3.123257 4.454303 5.118611 6.635635 7.563226 33 H 1.077240 2.824275 3.703247 4.709227 5.898745 34 H 4.706212 2.637002 1.919493 2.478746 3.008491 35 H 4.633968 2.753439 2.157452 1.089591 2.153816 36 H 7.918478 5.584732 5.821829 4.936867 5.688522 37 H 8.708489 6.490304 6.815705 6.306893 7.008869 38 H 10.312398 8.254310 8.534756 8.253614 8.805096 39 H 9.001168 7.130185 6.869212 7.025206 7.145109 40 H 7.109464 4.979057 4.551619 4.566332 4.737961 41 H 4.533163 3.895092 2.722534 3.780233 3.653969 42 H 5.438921 6.153208 5.413662 6.115910 6.037273 43 H 4.436841 5.042086 4.676263 5.095519 5.453610 44 H 2.638811 1.086272 2.183352 2.663767 4.134484 45 H 3.272217 1.087342 2.157241 2.846676 4.213369 46 H 6.184348 4.175262 2.772266 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818628 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479113 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734457 27 C 4.828000 7.187682 6.529849 10.533357 7.362485 28 C 6.071489 8.466742 7.874493 11.876163 8.738694 29 C 6.522990 8.911740 8.507681 12.897969 9.517531 30 C 5.829317 8.135358 7.910533 12.681638 9.046929 31 C 4.500260 6.782291 6.560238 11.425883 7.714574 32 H 7.059806 8.502750 7.734142 10.106524 8.040435 33 H 5.473837 7.181826 7.017151 11.439812 8.010353 34 H 2.469337 4.213064 3.202408 7.087680 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718316 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876125 4.619405 2.667718 3.397246 40 H 3.756445 4.032821 2.677117 4.580161 2.144447 41 H 4.847727 7.102211 6.268097 9.800320 6.919766 42 H 7.580173 9.971502 9.579682 13.920248 10.585973 43 H 6.474827 8.685091 8.601754 13.554547 9.808962 44 H 3.044465 4.662459 4.599479 9.534951 5.743850 45 H 2.632100 3.930169 3.455481 7.854030 4.314681 46 H 2.745148 4.782141 4.140272 8.473091 5.014246 47 H 2.699053 4.526404 4.395805 9.382526 5.560972 48 H 3.427902 5.713555 5.374892 10.150500 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.998999 7.884247 6.673717 27 C 8.706290 9.618487 9.368548 8.137980 7.045788 28 C 10.083286 10.999959 10.732052 9.483134 8.411865 29 C 10.820294 11.833706 11.693547 10.504169 9.355616 30 C 10.279736 11.387011 11.407193 10.315781 9.085065 31 C 8.923793 10.050471 10.126103 9.084346 7.825458 32 H 8.968649 9.532374 9.245856 8.346881 7.705917 33 H 8.977980 10.028264 10.214241 9.379799 8.252064 34 H 5.148628 6.027094 5.843528 4.702635 3.516902 35 H 6.802561 8.064263 8.377793 7.511425 6.139609 36 H 2.909711 4.235066 5.267345 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086444 8.704400 7.417414 6.422630 42 H 11.894841 12.899587 12.733653 11.524867 10.396042 43 H 10.990774 12.148255 12.253179 11.211712 9.951164 44 H 6.708150 7.877753 8.206303 7.444922 6.197114 45 H 5.311051 6.356355 6.567980 5.796195 4.630472 46 H 6.362432 7.338252 7.212593 6.061897 4.842179 47 H 6.749074 7.894665 8.045011 7.085686 5.785083 48 H 7.780555 8.868227 8.852721 7.736813 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137087 5.135988 5.710405 6.256586 6.252274 33 H 3.395697 4.310151 4.740055 4.451081 3.559749 34 H 3.181704 3.591623 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234969 8.256369 9.528706 9.938641 9.113832 37 H 8.326467 9.154194 10.513581 11.136013 10.473275 38 H 10.034375 10.646054 12.028440 12.830139 12.335310 39 H 8.099977 8.171434 9.468240 10.583389 10.535053 40 H 5.844665 6.096444 7.444649 8.443674 8.269328 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899255 4.198109 5.176693 5.237500 4.263856 45 H 3.443715 4.433322 5.668794 6.124717 5.451708 46 H 3.360043 3.611570 4.716431 5.485161 5.324318 47 H 3.995880 4.610891 5.522439 5.912924 5.448107 48 H 2.664138 3.038785 3.795162 4.214836 3.949810 31 32 33 34 35 31 C 0.000000 32 H 5.715369 0.000000 33 H 2.933296 4.152841 0.000000 34 H 4.416138 5.390228 5.247617 0.000000 35 H 2.804532 7.004053 4.398962 3.488096 0.000000 36 H 7.763943 9.350328 8.015630 5.249477 5.199870 37 H 9.099225 9.418097 9.050800 5.696316 6.829032 38 H 10.984213 10.354225 10.832721 7.057184 8.936678 39 H 9.376409 8.350433 9.752153 4.963169 8.037912 40 H 7.066483 7.169726 7.724059 2.689761 5.584950 41 H 3.358345 5.063901 5.009617 3.154519 4.414017 42 H 3.376745 6.939913 5.224876 6.904384 5.947380 43 H 2.129402 6.930811 3.786223 6.532395 4.530777 44 H 2.972314 5.153517 2.540631 3.533877 2.451020 45 H 4.130949 4.682956 3.704668 2.395960 3.255701 46 H 4.353313 7.438576 6.392993 2.552158 3.054041 47 H 4.500933 8.579356 6.691783 3.836279 2.508404 48 H 3.199538 7.594364 5.775834 3.651988 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175466 8.844537 10.137704 7.346912 5.421273 42 H 10.993850 12.214008 13.900796 11.565364 9.465185 43 H 9.610824 11.099776 13.062889 11.484721 9.181665 44 H 5.522410 6.720062 8.685336 7.982270 5.776374 45 H 4.826718 5.504175 7.207117 6.317669 4.271447 46 H 5.799766 6.801716 8.358199 6.287633 3.971282 47 H 5.429589 6.936219 8.818152 7.500490 5.133950 48 H 6.718152 8.072204 9.856837 7.990645 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246963 4.715957 0.000000 45 H 4.478444 7.181599 6.118473 1.767023 0.000000 46 H 3.371172 6.436799 6.187908 4.651740 4.332316 47 H 4.719873 6.816334 6.074719 4.766468 4.906623 48 H 3.315580 5.103896 4.705194 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844036314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445505447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000023 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2320 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 0.000005867 0.000002354 2 9 0.000002978 0.000004398 0.000002048 3 9 -0.000002913 -0.000002569 -0.000001314 4 8 -0.000001127 -0.000001433 -0.000000668 5 7 0.000004708 -0.000001556 0.000000074 6 7 0.000004608 -0.000003612 -0.000000636 7 7 0.000007825 -0.000003065 -0.000000136 8 7 -0.000001416 0.000001314 0.000000321 9 7 -0.000003641 -0.000007676 -0.000003361 10 6 0.000006456 -0.000004890 -0.000001607 11 6 0.000006762 -0.000001107 0.000000281 12 6 0.000003313 0.000000687 0.000000649 13 6 0.000000160 0.000000873 0.000000377 14 6 -0.000001141 0.000003218 0.000001099 15 6 -0.000004193 0.000003448 0.000000829 16 6 -0.000000955 0.000003373 0.000001155 17 6 -0.000000187 0.000004247 0.000001684 18 6 -0.000001198 0.000001763 0.000000585 19 6 -0.000003344 -0.000005945 -0.000002806 20 6 -0.000001658 -0.000000209 -0.000000294 21 6 -0.000000837 0.000000038 -0.000000088 22 6 -0.000001366 -0.000001884 -0.000000855 23 6 -0.000002709 -0.000004067 -0.000001855 24 6 -0.000003508 -0.000004323 -0.000002092 25 6 -0.000003036 -0.000002390 -0.000001278 26 6 0.000000089 0.000000834 0.000000319 27 6 -0.000001397 -0.000000902 -0.000000506 28 6 -0.000001443 -0.000000791 -0.000000617 29 6 -0.000000137 0.000000966 0.000000443 30 6 0.000001347 0.000002753 0.000001291 31 6 0.000001533 0.000002614 0.000001149 32 1 0.000006752 -0.000006953 -0.000001904 33 1 0.000007023 0.000000912 0.000001117 34 1 -0.000001403 -0.000001216 -0.000000647 35 1 -0.000000086 0.000004886 0.000001909 36 1 0.000000168 0.000005053 0.000001975 37 1 0.000000214 0.000001696 0.000000675 38 1 -0.000000743 -0.000001671 -0.000000771 39 1 -0.000004559 -0.000006011 -0.000002868 40 1 -0.000003625 -0.000002591 -0.000001444 41 1 -0.000002382 -0.000002402 -0.000001184 42 1 -0.000000250 0.000000999 0.000000366 43 1 0.000002456 0.000004236 0.000001924 44 1 0.000004322 0.000002421 0.000001467 45 1 0.000003231 0.000000075 0.000000390 46 1 -0.000005247 0.000001809 0.000000099 47 1 -0.000005187 0.000005203 0.000001444 48 1 -0.000004411 0.000003582 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007825 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000048 Search for a local minimum. Step number 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= 9.23D-11 DEPred=-2.13D-11 R=-4.34D+00 Trust test=-4.34D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.20583625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.396031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103437 6.707369 2 9 0 -1.697013 11.031332 3.033300 3 9 0 2.321693 9.168296 -0.073666 4 8 0 1.177106 8.315103 4.493244 5 7 0 1.079488 11.286963 4.980482 6 7 0 2.365754 11.070372 5.323405 7 7 0 2.157529 13.025853 4.211449 8 7 0 -0.480709 7.326357 6.511798 9 7 0 3.577540 4.015281 12.028142 10 6 0 2.968070 12.140466 4.842019 11 6 0 0.976247 12.449065 4.316267 12 6 0 0.046919 10.313934 5.241096 13 6 0 0.063431 9.133621 4.239872 14 6 0 -1.258352 8.319587 4.396132 15 6 0 -1.263069 7.089965 3.487271 16 6 0 -1.428186 7.895649 5.824565 17 6 0 -2.170575 7.374893 8.072493 18 6 0 -0.877303 7.027784 7.795511 19 6 0 2.820983 4.525277 11.312729 20 6 0 0.069025 6.385151 8.712401 21 6 0 -0.209763 6.269757 10.078397 22 6 0 0.686066 5.658917 10.933818 23 6 0 1.889906 5.153163 10.432323 24 6 0 2.181774 5.265510 9.070249 25 6 0 1.276000 5.876096 8.223174 26 6 0 0.193140 9.629455 2.812231 27 6 0 1.221576 9.170875 1.995452 28 6 0 1.318257 9.627096 0.694060 29 6 0 0.425107 10.532901 0.153623 30 6 0 -0.603151 11.000348 0.960297 31 6 0 -0.697127 10.542543 2.259196 32 1 0 4.028925 12.289715 4.956965 33 1 0 0.036020 12.825298 3.949022 34 1 0 0.990441 7.853054 5.328567 35 1 0 -2.085189 8.975598 4.125576 36 1 0 -2.727367 7.232358 8.982262 37 1 0 -1.128301 6.670770 10.482294 38 1 0 0.463885 5.576418 11.987642 39 1 0 3.111337 4.873595 8.683835 40 1 0 1.495437 5.957823 7.169226 41 1 0 1.937472 8.463540 2.382145 42 1 0 0.535749 10.864218 -0.867935 43 1 0 -1.327380 11.713790 0.596273 44 1 0 -0.907545 10.831633 5.209919 45 1 0 0.199387 9.921319 6.243553 46 1 0 -0.412922 6.452170 3.721840 47 1 0 -2.178819 6.518868 3.627770 48 1 0 -1.198171 7.387798 2.442303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646700 4.215436 4.784839 0.000000 5 N 5.382811 3.400857 5.619274 3.013119 0.000000 6 N 6.202779 4.663923 5.722605 3.113448 1.348698 7 N 7.487691 4.497071 5.768007 4.819938 2.185708 8 N 2.551088 5.225532 7.390165 2.792943 4.523886 9 N 9.328286 12.567939 13.213042 9.001403 10.430108 10 C 7.364974 5.124904 5.780619 4.238230 2.077108 11 C 6.296661 3.286684 5.643154 4.142621 1.342506 12 C 3.966912 2.903502 5.893537 2.414939 1.442534 13 C 3.993449 2.855921 4.869042 1.405149 2.493544 14 C 2.844707 3.066479 5.789311 2.437398 3.822602 15 C 3.752930 3.991086 5.463538 2.909880 5.033095 16 C 1.731084 4.206654 7.104249 2.955657 4.301386 17 C 1.711817 6.243979 9.474000 4.990189 5.952120 18 C 2.538353 6.275267 8.760098 4.096677 5.467543 19 C 8.171468 11.458184 12.306783 7.973111 9.426057 20 C 3.975386 7.547058 9.487644 4.770100 6.243078 21 C 4.688072 8.632375 10.856988 6.107437 7.267962 22 C 6.059509 9.846831 11.668578 6.984085 8.201944 23 C 6.748947 10.107641 11.255379 6.765990 8.246384 24 C 6.284004 9.205131 9.942962 5.590917 7.362005 25 C 4.971929 7.896205 8.987191 4.457680 6.311192 26 C 5.204319 2.363644 3.615496 2.349790 2.869540 27 C 6.352250 3.613391 2.343398 2.640698 3.661752 28 C 7.503182 4.066421 1.344167 4.021821 4.602780 29 C 7.741321 3.611699 2.347519 4.931170 4.929036 30 C 6.834381 2.344107 3.602805 4.781377 4.367529 31 C 5.531722 1.355701 4.055129 3.669497 3.334055 32 H 8.284685 6.170120 6.161586 4.913802 3.115324 33 H 6.208092 2.657116 5.897456 4.684027 2.125843 34 H 4.137655 4.753116 5.717186 0.972676 3.452655 35 H 2.845103 2.360040 6.090269 3.348731 4.011041 36 H 2.442264 7.133301 10.547545 6.047192 6.851730 37 H 4.410331 8.650170 11.382811 6.624761 7.513554 38 H 6.752841 10.705410 12.721171 8.010935 9.060330 39 H 7.106807 9.641914 9.785797 5.757281 7.679487 40 H 4.915323 7.282727 7.965508 3.580361 5.776102 41 H 6.501101 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970892 5.888832 43 H 7.270607 2.557632 4.499343 5.745425 5.019610 44 H 3.696753 2.323964 6.411781 3.345492 2.051406 45 H 3.625279 3.890268 6.706600 2.568939 2.057890 46 H 4.223619 4.805383 5.409375 2.567835 5.214087 47 H 3.538186 4.576883 6.401149 3.903555 5.931368 48 H 4.648470 3.724709 4.678645 3.272337 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688510 0.000000 9 N 9.807968 12.012807 7.606751 0.000000 10 C 1.318946 1.355915 6.152876 10.864183 0.000000 11 C 2.201330 1.318749 5.760661 11.720430 2.083028 12 C 2.440485 3.587388 3.289178 9.909708 3.468227 13 C 3.197771 4.419901 2.953631 9.960097 4.223816 14 C 4.643360 5.818186 2.463185 10.008022 5.714943 15 C 5.690640 6.889099 3.133007 10.287452 6.726472 16 C 4.972325 6.463629 1.301575 8.865604 6.189583 17 C 6.464698 8.097746 2.300820 7.744352 7.717015 18 C 5.742059 7.617909 1.376355 6.843681 7.046242 19 C 8.883552 11.096312 6.464995 1.159436 9.994140 20 C 6.221861 8.289713 2.455755 5.377741 7.517178 21 C 7.231123 9.255808 3.729671 4.819526 8.484309 22 C 7.973827 10.081031 4.867851 3.501387 9.183029 23 C 7.832039 10.037437 5.070809 2.586412 9.013121 24 C 6.911520 9.155951 4.228661 3.501481 8.109328 25 C 6.047869 8.245608 2.849226 4.820530 7.316941 26 C 3.619736 4.165592 4.409663 11.309559 4.257399 27 C 3.999063 4.543953 5.166953 11.523263 4.468966 28 C 4.960961 4.962655 6.509666 12.847500 5.122935 29 C 5.548120 5.067746 7.178358 13.907603 5.570635 30 C 5.277879 4.721654 6.658255 13.739234 5.396410 31 C 4.364541 4.257603 5.336227 12.502410 4.760042 32 H 2.094568 2.144718 6.883983 10.893648 1.077452 33 H 3.224338 2.147066 6.088775 12.467195 3.140598 34 H 3.498949 5.419215 1.960033 8.142843 4.746540 35 H 5.062979 5.866225 3.314876 10.914293 6.005422 36 H 7.352378 8.954744 3.340584 7.705766 8.583072 37 H 7.627519 9.513530 4.076028 5.620161 8.860616 38 H 8.843794 10.900995 5.825754 3.483337 10.020858 39 H 7.088613 9.347261 4.861746 3.484027 8.221161 40 H 5.504786 7.690505 2.492037 5.631846 6.768280 41 H 3.953481 4.920313 4.918823 10.748121 4.542344 42 H 6.459420 5.753518 8.246824 14.915403 6.336289 43 H 6.033159 5.189952 7.413492 14.629181 6.054692 44 H 3.283955 3.899515 3.763515 10.633288 4.107162 45 H 2.619187 4.195462 2.695981 8.930548 3.815038 46 H 5.622619 7.075327 2.924494 9.531887 6.711380 47 H 6.651655 7.841266 3.442853 10.486653 7.717981 48 H 5.879086 6.795459 4.132713 11.228072 6.760476 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439657 1.547857 0.000000 14 C 4.695998 2.528857 1.560185 0.000000 15 C 5.867003 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477768 17 C 7.054002 4.644572 4.772094 3.903874 4.682842 18 C 6.703065 4.263567 4.238171 3.656465 4.325924 19 C 10.730329 8.835650 8.880666 8.881277 9.192111 20 C 7.544542 5.242689 5.249537 4.912653 5.438127 21 C 8.531859 6.310367 6.508819 6.131027 6.724964 22 C 9.485900 7.381380 7.567704 7.321289 7.829309 23 C 9.564053 7.548443 7.584623 7.508221 7.869320 24 C 8.698109 6.686299 6.540810 6.558142 6.809201 25 C 7.652300 5.486149 5.286632 5.199985 5.509004 26 C 3.290226 2.527702 1.516850 2.516212 3.004202 27 C 4.024041 3.636016 2.525889 3.554996 3.567796 28 C 4.604439 4.771120 3.793533 4.696150 4.571904 29 C 4.615522 5.106208 4.334308 5.072640 5.081039 30 C 3.981936 4.383947 3.832051 4.406895 4.702359 31 C 3.265969 3.081817 2.546878 3.134167 3.707931 32 H 3.123256 4.454303 5.118623 6.635642 7.563240 33 H 1.077241 2.824274 3.703218 4.709218 5.898719 34 H 4.706195 2.637009 1.919494 2.478742 3.008486 35 H 4.633975 2.753436 2.157452 1.089591 2.153817 36 H 7.918478 5.584720 5.821822 4.936868 5.688530 37 H 8.708485 6.490296 6.815694 6.306892 7.008868 38 H 10.312409 8.254320 8.534752 8.253612 8.805084 39 H 9.001223 7.130245 6.869233 7.025201 7.145068 40 H 7.109512 4.979116 4.551642 4.566326 4.737921 41 H 4.533122 3.895093 2.722534 3.780232 3.653966 42 H 5.438908 6.153212 5.413663 6.115909 6.037263 43 H 4.436855 5.042091 4.676264 5.095518 5.453601 44 H 2.638820 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846667 4.213364 46 H 6.184326 4.175263 2.772265 2.157932 1.088373 47 H 6.752459 4.686071 3.498469 2.163384 1.088343 48 H 5.818613 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521223 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827997 7.187675 6.529841 10.533344 7.362476 28 C 6.071486 8.466737 7.874485 11.876148 8.738684 29 C 6.522989 8.911738 8.507678 12.897962 9.517527 30 C 5.829317 8.135359 7.910536 12.681644 9.046932 31 C 4.500261 6.782291 6.560243 11.425894 7.714581 32 H 7.059789 8.502693 7.734102 10.106501 8.040397 33 H 5.473847 7.181851 7.017179 11.439867 8.010391 34 H 2.469330 4.213050 3.202398 7.087678 3.801853 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825422 2.718321 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619404 2.667718 3.397246 40 H 3.756442 4.032818 2.677115 4.580162 2.144446 41 H 4.847722 7.102201 6.268085 9.800298 6.919750 42 H 7.580171 9.971501 9.579678 13.920238 10.585968 43 H 6.474829 8.685095 8.601759 13.554559 9.808970 44 H 3.044481 4.662470 4.599508 9.535006 5.743891 45 H 2.632088 3.930143 3.455485 7.854081 4.314706 46 H 2.745149 4.782148 4.140263 8.473054 5.014226 47 H 2.699052 4.526412 4.395795 9.382485 5.560950 48 H 3.427902 5.713560 5.374886 10.150472 6.474968 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.999000 7.884254 6.673723 27 C 8.706275 9.618472 9.368536 8.137973 7.045782 28 C 10.083271 10.999943 10.732038 9.483123 8.411857 29 C 10.820287 11.833698 11.693541 10.504166 9.355613 30 C 10.279737 11.387013 11.407199 10.315788 9.085072 31 C 8.923796 10.050477 10.126113 9.084359 7.825470 32 H 8.968581 9.532311 9.245828 8.346887 7.705921 33 H 8.978016 10.028307 10.214291 9.379851 8.252111 34 H 5.148612 6.027082 5.843524 4.702642 3.516910 35 H 6.802564 8.064265 8.377794 7.511425 6.139609 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285867 9.086420 8.704380 7.417399 6.422618 42 H 11.894833 12.899578 12.733645 11.524861 10.396037 43 H 10.990780 12.148263 12.253189 11.211723 9.951175 44 H 6.708181 7.877792 8.206355 7.444982 6.197170 45 H 5.311058 6.356375 6.568026 5.796259 4.630531 46 H 6.362418 7.338231 7.212559 6.061855 4.842140 47 H 6.749062 7.894645 8.044975 7.085637 5.785038 48 H 7.780546 8.868212 8.852696 7.736782 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137131 5.136043 5.710483 6.256676 6.252355 33 H 3.395643 4.310080 4.739979 4.451014 3.559699 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256362 9.528701 9.938639 9.113834 37 H 8.326457 9.154176 10.513564 11.136004 10.473273 38 H 10.034369 10.646036 12.028422 12.830130 12.335312 39 H 8.099988 8.171431 9.468232 10.583388 10.535063 40 H 5.844678 6.096445 7.444645 8.443674 8.269336 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176687 5.237493 4.263849 45 H 3.443718 4.433329 5.668801 6.124723 5.451712 46 H 3.360036 3.611559 4.716418 5.485147 5.324306 47 H 3.995878 4.610888 5.522434 5.912917 5.448101 48 H 2.664135 3.038785 3.795157 4.214826 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715430 0.000000 33 H 2.933255 4.152841 0.000000 34 H 4.416138 5.390216 5.247597 0.000000 35 H 2.804534 7.004068 4.398964 3.488093 0.000000 36 H 7.763944 9.350260 8.015659 5.249462 5.199873 37 H 9.099224 9.418003 9.050828 5.696294 6.829035 38 H 10.984216 10.354143 10.832762 7.057167 8.936681 39 H 9.376426 8.350471 9.752211 4.963184 8.037912 40 H 7.066498 7.169764 7.724107 2.689786 5.584948 41 H 3.358345 5.063940 5.009546 3.154514 4.414018 42 H 3.376744 6.940012 5.224809 6.904381 5.947382 43 H 2.129402 6.930896 3.786190 6.532395 4.530779 44 H 2.972308 5.153515 2.540644 3.533888 2.451023 45 H 4.130951 4.682945 3.704680 2.395973 3.255687 46 H 4.353304 7.438580 6.392959 2.552152 3.054041 47 H 4.500929 8.579366 6.691769 3.836271 2.508406 48 H 3.199529 7.594395 5.775797 3.651986 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263292 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175455 8.844512 10.137677 7.346901 5.421269 42 H 10.993849 12.213998 13.900785 11.565358 9.465182 43 H 9.610828 11.099779 13.062896 11.484735 9.181676 44 H 5.522419 6.720078 8.685369 7.982338 5.776438 45 H 4.826689 5.504157 7.207127 6.317748 4.271524 46 H 5.799775 6.801712 8.358182 6.287582 3.971231 47 H 5.429601 6.936221 8.818138 7.500431 5.133891 48 H 6.718159 8.072203 9.856826 7.990606 5.625313 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478451 7.181605 6.118476 1.767023 0.000000 46 H 3.371164 6.436784 6.187896 4.651745 4.332315 47 H 4.719871 6.816327 6.074713 4.766475 4.906614 48 H 3.315583 5.103886 4.705181 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838451071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439920335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000024 0.000014 -0.000014 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2811 1483. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000105 0.000005926 0.000002286 2 9 0.000002970 0.000004406 0.000002075 3 9 -0.000002871 -0.000002583 -0.000001371 4 8 -0.000001107 -0.000001350 -0.000000671 5 7 0.000005125 -0.000001026 0.000000014 6 7 0.000004926 -0.000004106 -0.000001291 7 7 0.000007452 -0.000003372 -0.000000633 8 7 -0.000001587 0.000001315 0.000000366 9 7 -0.000003759 -0.000007556 -0.000003453 10 6 0.000006396 -0.000004867 -0.000000682 11 6 0.000006471 -0.000000820 0.000000487 12 6 0.000003194 0.000000507 0.000000568 13 6 0.000000338 0.000000686 0.000000277 14 6 -0.000001213 0.000003333 0.000001187 15 6 -0.000004215 0.000003504 0.000000929 16 6 -0.000000905 0.000003184 0.000001202 17 6 -0.000000305 0.000004144 0.000001537 18 6 -0.000001009 0.000001851 0.000000573 19 6 -0.000003155 -0.000006112 -0.000002638 20 6 -0.000001646 -0.000000203 -0.000000239 21 6 -0.000000874 0.000000015 -0.000000097 22 6 -0.000001410 -0.000001850 -0.000000925 23 6 -0.000002725 -0.000004039 -0.000001949 24 6 -0.000003525 -0.000004300 -0.000002097 25 6 -0.000002940 -0.000002409 -0.000001284 26 6 0.000000188 0.000000872 0.000000364 27 6 -0.000001302 -0.000000963 -0.000000526 28 6 -0.000001449 -0.000000879 -0.000000352 29 6 -0.000000118 0.000001022 0.000000296 30 6 0.000001375 0.000002797 0.000001204 31 6 0.000001385 0.000002729 0.000001274 32 1 0.000006857 -0.000006912 -0.000001952 33 1 0.000007122 0.000000890 0.000001213 34 1 -0.000001346 -0.000001233 -0.000000616 35 1 -0.000000181 0.000004922 0.000001896 36 1 0.000000159 0.000005077 0.000002024 37 1 0.000000213 0.000001676 0.000000694 38 1 -0.000000762 -0.000001684 -0.000000708 39 1 -0.000004547 -0.000005984 -0.000002869 40 1 -0.000003604 -0.000002581 -0.000001411 41 1 -0.000002441 -0.000002354 -0.000001237 42 1 -0.000000261 0.000001010 0.000000353 43 1 0.000002456 0.000004230 0.000001951 44 1 0.000004102 0.000002420 0.000001392 45 1 0.000003266 0.000000098 0.000000429 46 1 -0.000005239 0.000001802 0.000000107 47 1 -0.000005186 0.000005180 0.000001424 48 1 -0.000004417 0.000003584 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007556 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000053 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= -7.05D-11 DEPred=-2.40D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.05459205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 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-0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.648132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103400 6.707351 2 9 0 -1.696993 11.031347 3.033330 3 9 0 2.321674 9.168305 -0.073684 4 8 0 1.177104 8.315068 4.493222 5 7 0 1.079510 11.286939 4.980476 6 7 0 2.365790 11.070327 5.323332 7 7 0 2.157525 13.025849 4.211455 8 7 0 -0.480711 7.326353 6.511796 9 7 0 3.577545 4.015343 12.028178 10 6 0 2.968089 12.140436 4.841959 11 6 0 0.976244 12.449065 4.316307 12 6 0 0.046946 10.313907 5.241102 13 6 0 0.063437 9.133603 4.239867 14 6 0 -1.258354 8.319583 4.396127 15 6 0 -1.263089 7.089967 3.487258 16 6 0 -1.428190 7.895637 5.824558 17 6 0 -2.170591 7.374859 8.072477 18 6 0 -0.877311 7.027770 7.795505 19 6 0 2.820985 4.525325 11.312757 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209789 6.269733 10.078393 22 6 0 0.686043 5.658908 10.933821 23 6 0 1.889905 5.153193 10.432342 24 6 0 2.181793 5.265564 9.070273 25 6 0 1.276016 5.876134 8.223190 26 6 0 0.193143 9.629451 2.812231 27 6 0 1.221569 9.170869 1.995440 28 6 0 1.318247 9.627107 0.694054 29 6 0 0.425105 10.532930 0.153634 30 6 0 -0.603142 11.000378 0.960320 31 6 0 -0.697117 10.542558 2.259213 32 1 0 4.028951 12.289676 4.956862 33 1 0 0.036003 12.825317 3.949117 34 1 0 0.990444 7.853024 5.328550 35 1 0 -2.085185 8.975605 4.125580 36 1 0 -2.727388 7.232316 8.982242 37 1 0 -1.128344 6.670715 10.482279 38 1 0 0.463846 5.576391 11.987641 39 1 0 3.111373 4.873679 8.683871 40 1 0 1.495469 5.957879 7.169247 41 1 0 1.937458 8.463522 2.382120 42 1 0 0.535745 10.864259 -0.867920 43 1 0 -1.327365 11.713834 0.596309 44 1 0 -0.907518 10.831607 5.209948 45 1 0 0.199432 9.921283 6.243553 46 1 0 -0.412951 6.452159 3.721822 47 1 0 -2.178847 6.518881 3.627755 48 1 0 -1.198189 7.387807 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850260 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646711 4.215435 4.784840 0.000000 5 N 5.382840 3.400834 5.619263 3.013132 0.000000 6 N 6.202829 4.663885 5.722536 3.113440 1.348698 7 N 7.487712 4.497035 5.768016 4.819967 2.185708 8 N 2.551088 5.225519 7.390176 2.792946 4.523878 9 N 9.328286 12.567910 13.213073 9.001406 10.430072 10 C 7.365015 5.124862 5.780568 4.238242 2.077108 11 C 6.296671 3.286663 5.643190 4.142654 1.342506 12 C 3.966939 2.903498 5.893534 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789313 2.437397 3.822600 15 C 3.752912 3.991090 5.463545 2.909876 5.033095 16 C 1.731084 4.206648 7.104254 2.955661 4.301391 17 C 1.711817 6.243973 9.474008 4.990202 5.952142 18 C 2.538354 6.275254 8.760111 4.096685 5.467546 19 C 8.171469 11.458157 12.306812 7.973114 9.426026 20 C 3.975386 7.547040 9.487662 4.770107 6.243069 21 C 4.688070 8.632361 10.857011 6.107454 7.267971 22 C 6.059507 9.846813 11.668604 6.984099 8.201943 23 C 6.748947 10.107616 11.255404 6.765994 8.246358 24 C 6.284006 9.205103 9.942983 5.590910 7.361959 25 C 4.971932 7.896179 8.987208 4.457672 6.311151 26 C 5.204325 2.363643 3.615496 2.349790 2.869529 27 C 6.352255 3.613391 2.343398 2.640699 3.661745 28 C 7.503184 4.066421 1.344167 4.021822 4.602766 29 C 7.741323 3.611699 2.347519 4.931171 4.929014 30 C 6.834383 2.344108 3.602805 4.781377 4.367504 31 C 5.531726 1.355701 4.055130 3.669497 3.334033 32 H 8.284734 6.170072 6.161505 4.913807 3.115324 33 H 6.208083 2.657116 5.897538 4.684070 2.125844 34 H 4.137669 4.753113 5.717191 0.972675 3.452660 35 H 2.845102 2.360038 6.090267 3.348731 4.011036 36 H 2.442263 7.133295 10.547553 6.047206 6.851757 37 H 4.410327 8.650162 11.382835 6.624786 7.513586 38 H 6.752839 10.705393 12.721200 8.010955 9.060340 39 H 7.106810 9.641881 9.785817 5.757264 7.679421 40 H 4.915329 7.282699 7.965520 3.580336 5.776039 41 H 6.501107 4.497448 2.583663 2.248762 3.931821 42 H 8.765269 4.498088 2.587781 5.970893 5.888809 43 H 7.270607 2.557633 4.499344 5.745425 5.019582 44 H 3.696764 2.323968 6.411788 3.345492 2.051405 45 H 3.625327 3.890270 6.706592 2.568935 2.057892 46 H 4.223601 4.805388 5.409389 2.567832 5.214092 47 H 3.538159 4.576885 6.401155 3.903553 5.931367 48 H 4.648455 3.724717 4.678648 3.272330 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688506 0.000000 9 N 9.807962 12.012778 7.606754 0.000000 10 C 1.318946 1.355915 6.152883 10.864176 0.000000 11 C 2.201330 1.318749 5.760649 11.720384 2.083029 12 C 2.440485 3.587388 3.289158 9.909664 3.468228 13 C 3.197753 4.419909 2.953626 9.960087 4.223810 14 C 4.643352 5.818185 2.463187 10.008027 5.714938 15 C 5.690623 6.889105 3.133022 10.287486 6.726464 16 C 4.972341 6.463632 1.301575 8.865606 6.189596 17 C 6.464753 8.097763 2.300819 7.744352 7.717059 18 C 5.742091 7.617913 1.376355 6.843682 7.046268 19 C 8.883551 11.096287 6.464997 1.159436 9.994138 20 C 6.221884 8.289709 2.455756 5.377742 7.517198 21 C 7.231177 9.255822 3.729673 4.819526 8.484357 22 C 7.973870 10.081036 4.867853 3.501387 9.183067 23 C 7.832045 10.037418 5.070811 2.586412 9.013125 24 C 6.911491 9.155913 4.228663 3.501482 8.109302 25 C 6.047845 8.245575 2.849227 4.820530 7.316920 26 C 3.619688 4.165591 4.409662 11.309556 4.257366 27 C 3.999006 4.543964 5.166959 11.523277 4.468930 28 C 4.960891 4.962655 6.509673 12.847517 5.122882 29 C 5.548047 5.067725 7.178361 13.907610 5.570569 30 C 5.277814 4.721620 6.658253 13.739227 5.396346 31 C 4.364488 4.257577 5.336222 12.502397 4.759992 32 H 2.094568 2.144718 6.883999 10.893662 1.077452 33 H 3.224339 2.147066 6.088754 12.467133 3.140598 34 H 3.498949 5.419234 1.960038 8.142844 4.746552 35 H 5.062968 5.866212 3.314875 10.914292 6.005409 36 H 7.352442 8.954765 3.340584 7.705765 8.583126 37 H 7.627601 9.513564 4.076030 5.620160 8.860690 38 H 8.843853 10.901011 5.825756 3.483337 10.020913 39 H 7.088552 9.347203 4.861747 3.484028 8.221106 40 H 5.504725 7.690453 2.492038 5.631846 6.768227 41 H 3.953433 4.920338 4.918833 10.748145 4.542324 42 H 6.459344 5.753494 8.246828 14.915413 6.336217 43 H 6.033095 5.189906 7.413487 14.629167 6.054623 44 H 3.283959 3.899510 3.763480 10.633227 4.107162 45 H 2.619201 4.195460 2.695961 8.930491 3.815046 46 H 5.622607 7.075344 2.924511 9.531929 6.711381 47 H 6.651644 7.841267 3.442873 10.486699 7.717974 48 H 5.879055 6.795460 4.132724 11.228105 6.760456 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439673 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867015 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892141 2.503748 1.499663 2.477767 17 C 7.054003 4.644583 4.772101 3.903873 4.682836 18 C 6.703054 4.263557 4.238171 3.656466 4.325932 19 C 10.730287 8.835608 8.880657 8.881283 9.192143 20 C 7.544520 5.242666 5.249533 4.912656 5.438144 21 C 8.531850 6.310359 6.508823 6.131029 6.724974 22 C 9.485882 7.381362 7.567705 7.321292 7.829326 23 C 9.564017 7.548406 7.584615 7.508225 7.869349 24 C 8.698060 6.686246 6.540794 6.558147 6.809238 25 C 7.652256 5.486100 5.286616 5.199989 5.509038 26 C 3.290245 2.527700 1.516850 2.516212 3.004206 27 C 4.024074 3.636014 2.525889 3.554997 3.567801 28 C 4.604468 4.771116 3.793533 4.696152 4.571911 29 C 4.615536 5.106203 4.334308 5.072641 5.081048 30 C 3.981935 4.383943 3.832050 4.406896 4.702368 31 C 3.265967 3.081813 2.546877 3.134167 3.707937 32 H 3.123257 4.454303 5.118611 6.635635 7.563226 33 H 1.077240 2.824275 3.703247 4.709227 5.898745 34 H 4.706212 2.637002 1.919493 2.478746 3.008491 35 H 4.633968 2.753439 2.157452 1.089591 2.153816 36 H 7.918480 5.584734 5.821830 4.936867 5.688521 37 H 8.708492 6.490307 6.815707 6.306894 7.008869 38 H 10.312399 8.254310 8.534757 8.253615 8.805096 39 H 9.001159 7.130179 6.869209 7.025206 7.145113 40 H 7.109457 4.979051 4.551616 4.566332 4.737965 41 H 4.533163 3.895092 2.722534 3.780233 3.653969 42 H 5.438921 6.153208 5.413662 6.115911 6.037273 43 H 4.436841 5.042086 4.676263 5.095519 5.453610 44 H 2.638811 1.086272 2.183352 2.663767 4.134484 45 H 3.272217 1.087342 2.157241 2.846676 4.213369 46 H 6.184348 4.175262 2.772266 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818628 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140599 3.761382 2.479113 3.709049 1.398310 26 C 3.835224 6.191979 5.722555 10.257514 6.734457 27 C 4.828000 7.187682 6.529849 10.533357 7.362485 28 C 6.071489 8.466743 7.874493 11.876164 8.738694 29 C 6.522990 8.911741 8.507681 12.897969 9.517531 30 C 5.829317 8.135358 7.910533 12.681637 9.046929 31 C 4.500260 6.782291 6.560238 11.425882 7.714574 32 H 7.059806 8.502752 7.734142 10.106520 8.040433 33 H 5.473837 7.181828 7.017150 11.439808 8.010352 34 H 2.469338 4.213065 3.202409 7.087680 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718316 2.721995 4.570514 2.155850 38 H 6.851444 5.050074 4.634566 2.667642 3.396640 39 H 6.157559 5.876125 4.619405 2.667718 3.397246 40 H 3.756445 4.032822 2.677117 4.580161 2.144447 41 H 4.847727 7.102212 6.268098 9.800321 6.919767 42 H 7.580173 9.971502 9.579682 13.920248 10.585973 43 H 6.474827 8.685091 8.601754 13.554547 9.808962 44 H 3.044466 4.662460 4.599478 9.534948 5.743849 45 H 2.632100 3.930171 3.455480 7.854027 4.314679 46 H 2.745148 4.782141 4.140272 8.473094 5.014248 47 H 2.699053 4.526403 4.395806 9.382529 5.560974 48 H 3.427902 5.713554 5.374893 10.150503 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015433 9.053639 8.998998 7.884246 6.673715 27 C 8.706291 9.618488 9.368549 8.137979 7.045787 28 C 10.083287 10.999960 10.732052 9.483134 8.411865 29 C 10.820295 11.833707 11.693547 10.504169 9.355615 30 C 10.279736 11.387011 11.407193 10.315779 9.085064 31 C 8.923793 10.050472 10.126103 9.084345 7.825457 32 H 8.968651 9.532374 9.245852 8.346873 7.705911 33 H 8.977980 10.028263 10.214237 9.379794 8.252059 34 H 5.148629 6.027095 5.843527 4.702634 3.516900 35 H 6.802561 8.064263 8.377793 7.511425 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285891 9.086445 8.704401 7.417414 6.422630 42 H 11.894841 12.899588 12.733654 11.524866 10.396041 43 H 10.990774 12.148255 12.253178 11.211710 9.951163 44 H 6.708151 7.877752 8.206300 7.444918 6.197110 45 H 5.311052 6.356354 6.567977 5.796190 4.630467 46 H 6.362432 7.338254 7.212595 6.061900 4.842182 47 H 6.749074 7.894666 8.045014 7.085690 5.785087 48 H 7.780556 8.868228 8.852723 7.736816 6.467273 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137086 5.135987 5.710404 6.256585 6.252273 33 H 3.395697 4.310151 4.740056 4.451082 3.559749 34 H 3.181704 3.591623 4.973266 5.855020 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234970 8.256370 9.528706 9.938641 9.113833 37 H 8.326468 9.154196 10.513582 11.136015 10.473276 38 H 10.034377 10.646055 12.028442 12.830140 12.335311 39 H 8.099974 8.171433 9.468239 10.583388 10.535051 40 H 5.844663 6.096443 7.444647 8.443673 8.269326 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176693 5.237500 4.263855 45 H 3.443715 4.433322 5.668794 6.124717 5.451708 46 H 3.360043 3.611570 4.716431 5.485162 5.324318 47 H 3.995880 4.610891 5.522439 5.912924 5.448107 48 H 2.664138 3.038786 3.795162 4.214836 3.949810 31 32 33 34 35 31 C 0.000000 32 H 5.715369 0.000000 33 H 2.933296 4.152841 0.000000 34 H 4.416138 5.390227 5.247617 0.000000 35 H 2.804532 7.004053 4.398962 3.488096 0.000000 36 H 7.763943 9.350331 8.015631 5.249478 5.199870 37 H 9.099227 9.418102 9.050803 5.696318 6.829032 38 H 10.984213 10.354227 10.832721 7.057185 8.936678 39 H 9.376407 8.350422 9.752146 4.963166 8.037912 40 H 7.066480 7.169716 7.724053 2.689758 5.584950 41 H 3.358345 5.063901 5.009618 3.154519 4.414016 42 H 3.376745 6.939912 5.224876 6.904384 5.947380 43 H 2.129402 6.930810 3.786223 6.532395 4.530777 44 H 2.972314 5.153517 2.540631 3.533876 2.451020 45 H 4.130949 4.682956 3.704668 2.395960 3.255702 46 H 4.353313 7.438576 6.392994 2.552158 3.054041 47 H 4.500933 8.579356 6.691783 3.836280 2.508404 48 H 3.199538 7.594364 5.775835 3.651988 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175467 8.844539 10.137706 7.346911 5.421272 42 H 10.993850 12.214009 13.900797 11.565363 9.465183 43 H 9.610824 11.099777 13.062889 11.484719 9.181663 44 H 5.522412 6.720064 8.685336 7.982264 5.776369 45 H 4.826721 5.504178 7.207117 6.317662 4.271439 46 H 5.799765 6.801716 8.358200 6.287637 3.971287 47 H 5.429587 6.936217 8.818152 7.500495 5.133955 48 H 6.718151 8.072204 9.856838 7.990648 5.625352 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246963 4.715957 0.000000 45 H 4.478445 7.181599 6.118473 1.767023 0.000000 46 H 3.371172 6.436799 6.187908 4.651740 4.332316 47 H 4.719873 6.816334 6.074719 4.766468 4.906623 48 H 3.315579 5.103896 4.705194 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844214985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445684117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000025 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3460 3290. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2351 1638. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000157 0.000005864 0.000002353 2 9 0.000002965 0.000004407 0.000002056 3 9 -0.000002923 -0.000002564 -0.000001304 4 8 -0.000001136 -0.000001438 -0.000000683 5 7 0.000004667 -0.000001628 0.000000080 6 7 0.000004562 -0.000003546 -0.000000588 7 7 0.000007853 -0.000002997 -0.000000076 8 7 -0.000001402 0.000001346 0.000000333 9 7 -0.000003636 -0.000007686 -0.000003357 10 6 0.000006482 -0.000004918 -0.000001713 11 6 0.000006808 -0.000001141 0.000000271 12 6 0.000003300 0.000000685 0.000000646 13 6 0.000000177 0.000000882 0.000000404 14 6 -0.000001148 0.000003200 0.000001098 15 6 -0.000004188 0.000003449 0.000000823 16 6 -0.000000953 0.000003378 0.000001143 17 6 -0.000000170 0.000004268 0.000001702 18 6 -0.000001223 0.000001727 0.000000572 19 6 -0.000003356 -0.000005932 -0.000002815 20 6 -0.000001657 -0.000000211 -0.000000306 21 6 -0.000000828 0.000000035 -0.000000080 22 6 -0.000001348 -0.000001887 -0.000000851 23 6 -0.000002724 -0.000004063 -0.000001845 24 6 -0.000003513 -0.000004323 -0.000002092 25 6 -0.000003035 -0.000002390 -0.000001279 26 6 0.000000070 0.000000828 0.000000343 27 6 -0.000001397 -0.000000896 -0.000000513 28 6 -0.000001455 -0.000000770 -0.000000646 29 6 -0.000000129 0.000000952 0.000000455 30 6 0.000001366 0.000002746 0.000001274 31 6 0.000001554 0.000002596 0.000001144 32 1 0.000006745 -0.000006945 -0.000001902 33 1 0.000007022 0.000000907 0.000001117 34 1 -0.000001410 -0.000001204 -0.000000661 35 1 -0.000000085 0.000004885 0.000001910 36 1 0.000000169 0.000005050 0.000001974 37 1 0.000000209 0.000001701 0.000000675 38 1 -0.000000741 -0.000001670 -0.000000780 39 1 -0.000004559 -0.000006015 -0.000002869 40 1 -0.000003629 -0.000002595 -0.000001442 41 1 -0.000002372 -0.000002411 -0.000001175 42 1 -0.000000250 0.000000995 0.000000378 43 1 0.000002452 0.000004237 0.000001924 44 1 0.000004324 0.000002423 0.000001473 45 1 0.000003228 0.000000074 0.000000381 46 1 -0.000005249 0.000001810 0.000000098 47 1 -0.000005186 0.000005204 0.000001443 48 1 -0.000004410 0.000003579 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007853 RMS 0.000002884 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 0.000000056 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.29D-10 DEPred=-2.65D-11 R=-4.86D+00 Trust test=-4.86D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.06956786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Quartic linear search produced a step of -0.93534. Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 0.00000 2.64093 R40 2.61219 0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 -0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 -0.00000 0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 0.00000 -0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A13 2.13900 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 -0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 -0.00000 -0.00000 -0.00000 1.91347 A22 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 -0.00000 0.00000 -0.00000 1.86748 A24 1.90079 -0.00000 -0.00000 0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91481 -0.00000 -0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 -0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 -0.00000 0.00000 1.89734 A33 1.91849 0.00000 -0.00000 0.00000 0.00000 1.91849 A34 1.92607 -0.00000 -0.00000 0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98590 -0.00000 -0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 -0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 0.00000 2.10515 A44 2.24848 0.00000 -0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08567 -0.00000 -0.00000 0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A49 2.09203 -0.00000 -0.00000 0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 0.00000 2.07559 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 0.00000 2.07602 A54 2.08991 -0.00000 -0.00000 0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 -0.00000 0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 0.00000 2.09453 A60 2.08969 -0.00000 -0.00000 0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 -0.00000 0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 0.00000 2.10006 A63 2.10832 0.00000 -0.00000 0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 -0.00000 0.00000 2.09263 A66 2.10375 0.00000 -0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 -0.00000 0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 -0.00000 0.00000 2.07461 A74 2.14027 -0.00000 -0.00000 0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 -0.00000 0.00000 2.06257 A76 2.10004 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3.07602 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 -0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34610 -0.00000 -0.00003 -0.00001 -0.00004 -1.34614 D15 2.79847 -0.00000 -0.00004 -0.00001 -0.00004 2.79842 D16 0.75157 -0.00000 -0.00004 -0.00001 -0.00004 0.75153 D17 1.70922 -0.00000 -0.00003 -0.00001 -0.00004 1.70918 D18 -0.42941 -0.00000 -0.00004 -0.00001 -0.00004 -0.42945 D19 -2.47630 -0.00000 -0.00004 -0.00001 -0.00004 -2.47634 D20 -0.00290 0.00000 0.00001 -0.00000 0.00000 -0.00290 D21 3.13046 -0.00000 -0.00000 0.00000 0.00000 3.13046 D22 -0.00177 -0.00000 -0.00001 0.00000 -0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 -0.00000 0.00000 -3.13497 D24 0.00587 0.00000 0.00000 -0.00000 0.00000 0.00587 D25 3.13418 0.00000 0.00000 -0.00000 -0.00000 3.13418 D26 -0.00632 0.00000 0.00000 -0.00000 0.00000 -0.00632 D27 -3.13864 0.00000 -0.00000 -0.00000 -0.00000 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D117 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 -0.00000 0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 -0.00000 0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.520818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103434 6.707365 2 9 0 -1.697014 11.031335 3.033304 3 9 0 2.321683 9.168300 -0.073674 4 8 0 1.177106 8.315101 4.493238 5 7 0 1.079493 11.286956 4.980487 6 7 0 2.365756 11.070360 5.323416 7 7 0 2.157542 13.025841 4.211457 8 7 0 -0.480710 7.326352 6.511794 9 7 0 3.577544 4.015300 12.028150 10 6 0 2.968077 12.140453 4.842034 11 6 0 0.976257 12.449057 4.316270 12 6 0 0.046919 10.313929 5.241096 13 6 0 0.063429 9.133619 4.239869 14 6 0 -1.258353 8.319584 4.396128 15 6 0 -1.263069 7.089963 3.487267 16 6 0 -1.428188 7.895644 5.824561 17 6 0 -2.170576 7.374890 8.072489 18 6 0 -0.877304 7.027782 7.795508 19 6 0 2.820986 4.525292 11.312734 20 6 0 0.069024 6.385151 8.712400 21 6 0 -0.209765 6.269757 10.078395 22 6 0 0.686065 5.658921 10.933817 23 6 0 1.889907 5.153172 10.432326 24 6 0 2.181778 5.265520 9.070252 25 6 0 1.276003 5.876101 8.223174 26 6 0 0.193137 9.629456 2.812229 27 6 0 1.221570 9.170876 1.995446 28 6 0 1.318249 9.627100 0.694056 29 6 0 0.425100 10.532908 0.153622 30 6 0 -0.603155 11.000354 0.960299 31 6 0 -0.697130 10.542547 2.259197 32 1 0 4.028932 12.289700 4.956985 33 1 0 0.036033 12.825292 3.949021 34 1 0 0.990441 7.853049 5.328559 35 1 0 -2.085190 8.975595 4.125573 36 1 0 -2.727368 7.232357 8.982259 37 1 0 -1.128306 6.670767 10.482290 38 1 0 0.463882 5.576422 11.987641 39 1 0 3.111343 4.873609 8.683840 40 1 0 1.495441 5.957829 7.169227 41 1 0 1.937465 8.463539 2.382137 42 1 0 0.535741 10.864227 -0.867935 43 1 0 -1.327384 11.713799 0.596278 44 1 0 -0.907543 10.831632 5.209920 45 1 0 0.199385 9.921310 6.243552 46 1 0 -0.412921 6.452168 3.721835 47 1 0 -2.178818 6.518865 3.627766 48 1 0 -1.198172 7.387797 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626147 5.410559 0.000000 4 O 4.646701 4.215436 4.784839 0.000000 5 N 5.382809 3.400861 5.619278 3.013115 0.000000 6 N 6.202774 4.663930 5.722618 3.113445 1.348698 7 N 7.487690 4.497077 5.768008 4.819930 2.185708 8 N 2.551088 5.225532 7.390167 2.792946 4.523882 9 N 9.328286 12.567934 13.213051 9.001405 10.430091 10 C 7.364970 5.124912 5.780632 4.238225 2.077108 11 C 6.296661 3.286688 5.643151 4.142614 1.342506 12 C 3.966911 2.903501 5.893538 2.414938 1.442534 13 C 3.993449 2.855921 4.869042 1.405149 2.493543 14 C 2.844706 3.066481 5.789310 2.437398 3.822602 15 C 3.752931 3.991091 5.463536 2.909879 5.033095 16 C 1.731084 4.206654 7.104249 2.955659 4.301385 17 C 1.711817 6.243976 9.474000 4.990191 5.952116 18 C 2.538353 6.275265 8.760100 4.096679 5.467537 19 C 8.171469 11.458180 12.306791 7.973113 9.426041 20 C 3.975386 7.547055 9.487648 4.770103 6.243068 21 C 4.688071 8.632372 10.856992 6.107440 7.267953 22 C 6.059508 9.846827 11.668584 6.984088 8.201933 23 C 6.748947 10.107637 11.255385 6.765992 8.246370 24 C 6.284005 9.205128 9.942969 5.590918 7.361990 25 C 4.971931 7.896203 8.987197 4.457682 6.311179 26 C 5.204317 2.363644 3.615496 2.349790 2.869542 27 C 6.352249 3.613391 2.343398 2.640699 3.661755 28 C 7.503180 4.066421 1.344167 4.021821 4.602784 29 C 7.741319 3.611699 2.347519 4.931170 4.929041 30 C 6.834379 2.344107 3.602805 4.781377 4.367534 31 C 5.531720 1.355701 4.055130 3.669497 3.334059 32 H 8.284680 6.170129 6.161604 4.913798 3.115323 33 H 6.208096 2.657117 5.897445 4.684020 2.125843 34 H 4.137657 4.753117 5.717186 0.972676 3.452651 35 H 2.845102 2.360043 6.090266 3.348732 4.011045 36 H 2.442264 7.133297 10.547545 6.047194 6.851725 37 H 4.410329 8.650166 11.382814 6.624765 7.513548 38 H 6.752840 10.705405 12.721176 8.010939 9.060319 39 H 7.106808 9.641911 9.785805 5.757281 7.679470 40 H 4.915325 7.282726 7.965514 3.580362 5.776088 41 H 6.501100 4.497448 2.583663 2.248761 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888837 43 H 7.270604 2.557632 4.499343 5.745425 5.019615 44 H 3.696754 2.323962 6.411781 3.345492 2.051406 45 H 3.625275 3.890267 6.706602 2.568938 2.057889 46 H 4.223621 4.805386 5.409373 2.567833 5.214084 47 H 3.538188 4.576889 6.401146 3.903554 5.931369 48 H 4.648470 3.724715 4.678642 3.272336 5.180115 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851001 6.688505 0.000000 9 N 9.807944 12.012782 7.606752 0.000000 10 C 1.318946 1.355915 6.152869 10.864153 0.000000 11 C 2.201330 1.318749 5.760658 11.720411 2.083029 12 C 2.440485 3.587387 3.289177 9.909699 3.468227 13 C 3.197773 4.419899 2.953632 9.960096 4.223817 14 C 4.643361 5.818186 2.463185 10.008023 5.714944 15 C 5.690640 6.889098 3.133007 10.287457 6.726473 16 C 4.972321 6.463627 1.301575 8.865604 6.189580 17 C 6.464690 8.097742 2.300820 7.744352 7.717006 18 C 5.742048 7.617902 1.376355 6.843681 7.046231 19 C 8.883529 11.096289 6.464995 1.159436 9.994113 20 C 6.221846 8.289701 2.455755 5.377742 7.517163 21 C 7.231108 9.255797 3.729671 4.819526 8.484293 22 C 7.973810 10.081016 4.867852 3.501387 9.183009 23 C 7.832018 10.037417 5.070809 2.586412 9.013096 24 C 6.911497 9.155930 4.228661 3.501482 8.109303 25 C 6.047850 8.245590 2.849226 4.820530 7.316921 26 C 3.619743 4.165592 4.409664 11.309560 4.257406 27 C 3.999073 4.543952 5.166955 11.523268 4.468975 28 C 4.960972 4.962657 6.509668 12.847506 5.122948 29 C 5.548132 5.067750 7.178359 13.907607 5.570650 30 C 5.277890 4.721660 6.658256 13.739234 5.396424 31 C 4.364550 4.257607 5.336228 12.502409 4.760052 32 H 2.094568 2.144718 6.883976 10.893614 1.077452 33 H 3.224338 2.147066 6.088774 12.467181 3.140598 34 H 3.498944 5.419208 1.960036 8.142845 4.746534 35 H 5.062983 5.866229 3.314876 10.914293 6.005427 36 H 7.352368 8.954739 3.340584 7.705766 8.583062 37 H 7.627508 9.513522 4.076029 5.620161 8.860604 38 H 8.843776 10.900980 5.825754 3.483337 10.020838 39 H 7.088588 9.347237 4.861747 3.484027 8.221133 40 H 5.504766 7.690486 2.492037 5.631847 6.768259 41 H 3.953489 4.920310 4.918825 10.748128 4.542351 42 H 6.459433 5.753524 8.246825 14.915407 6.336305 43 H 6.033169 5.189960 7.413493 14.629180 6.054706 44 H 3.283954 3.899516 3.763515 10.633280 4.107162 45 H 2.619185 4.195461 2.695977 8.930537 3.815036 46 H 5.622615 7.075322 2.924494 9.531894 6.711377 47 H 6.651654 7.841266 3.442852 10.486658 7.717981 48 H 5.879089 6.795460 4.132713 11.228078 6.760480 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439655 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867003 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477767 17 C 7.054000 4.644569 4.772094 3.903873 4.682843 18 C 6.703060 4.263564 4.238172 3.656465 4.325925 19 C 10.730312 8.835642 8.880666 8.881278 9.192116 20 C 7.544533 5.242684 5.249537 4.912653 5.438129 21 C 8.531851 6.310363 6.508819 6.131027 6.724966 22 C 9.485889 7.381374 7.567704 7.321289 7.829312 23 C 9.564038 7.548436 7.584622 7.508222 7.869324 24 C 8.698093 6.686291 6.540809 6.558143 6.809206 25 C 7.652287 5.486142 5.286632 5.199986 5.509008 26 C 3.290223 2.527702 1.516850 2.516212 3.004203 27 C 4.024037 3.636017 2.525889 3.554995 3.567794 28 C 4.604437 4.771120 3.793533 4.696149 4.571903 29 C 4.615522 5.106208 4.334309 5.072640 5.081040 30 C 3.981938 4.383948 3.832051 4.406896 4.702362 31 C 3.265970 3.081817 2.546878 3.134168 3.707934 32 H 3.123257 4.454303 5.118624 6.635643 7.563241 33 H 1.077240 2.824273 3.703214 4.709219 5.898719 34 H 4.706189 2.637008 1.919494 2.478742 3.008483 35 H 4.633980 2.753438 2.157452 1.089591 2.153817 36 H 7.918475 5.584716 5.821821 4.936868 5.688531 37 H 8.708480 6.490293 6.815695 6.306891 7.008869 38 H 10.312399 8.254314 8.534752 8.253612 8.805086 39 H 9.001204 7.130236 6.869231 7.025202 7.145074 40 H 7.109498 4.979108 4.551642 4.566328 4.737926 41 H 4.533117 3.895094 2.722533 3.780230 3.653962 42 H 5.438908 6.153213 5.413663 6.115909 6.037265 43 H 4.436859 5.042091 4.676264 5.095519 5.453605 44 H 2.638821 1.086271 2.183353 2.663777 4.134491 45 H 3.272224 1.087342 2.157240 2.846665 4.213360 46 H 6.184323 4.175261 2.772264 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818614 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722554 10.257518 6.734458 27 C 4.827997 7.187675 6.529842 10.533349 7.362478 28 C 6.071486 8.466737 7.874487 11.876153 8.738686 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829318 8.135357 7.910535 12.681644 9.046932 31 C 4.500262 6.782290 6.560242 11.425893 7.714580 32 H 7.059785 8.502683 7.734090 10.106469 8.040379 33 H 5.473849 7.181852 7.017177 11.439854 8.010386 34 H 2.469332 4.213053 3.202401 7.087680 3.801856 35 H 2.117665 4.260010 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825422 2.718319 2.721995 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580162 2.144446 41 H 4.847722 7.102202 6.268087 9.800305 6.919754 42 H 7.580171 9.971499 9.579679 13.920242 10.585970 43 H 6.474829 8.685093 8.601758 13.554558 9.808969 44 H 3.044483 4.662469 4.599506 9.534999 5.743887 45 H 2.632084 3.930138 3.455479 7.854070 4.314699 46 H 2.745149 4.782150 4.140265 8.473061 5.014230 47 H 2.699051 4.526413 4.395795 9.382490 5.560951 48 H 3.427902 5.713560 5.374887 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053636 8.999001 7.884255 6.673725 27 C 8.706278 9.618475 9.368540 8.137977 7.045786 28 C 10.083274 10.999947 10.732042 9.483128 8.411861 29 C 10.820288 11.833700 11.693544 10.504169 9.355616 30 C 10.279736 11.387013 11.407199 10.315789 9.085073 31 C 8.923795 10.050476 10.126112 9.084359 7.825471 32 H 8.968562 9.532288 9.245800 8.346858 7.705898 33 H 8.978011 10.028300 10.214280 9.379839 8.252101 34 H 5.148616 6.027086 5.843527 4.702643 3.516911 35 H 6.802563 8.064265 8.377794 7.511426 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086425 8.704386 7.417405 6.422623 42 H 11.894834 12.899580 12.733648 11.524865 10.396040 43 H 10.990778 12.148261 12.253188 11.211724 9.951175 44 H 6.708178 7.877787 8.206349 7.444976 6.197165 45 H 5.311052 6.356368 6.568016 5.796248 4.630521 46 H 6.362421 7.338235 7.212565 6.061861 4.842146 47 H 6.749063 7.894647 8.044979 7.085642 5.785042 48 H 7.780548 8.868215 8.852700 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137139 5.136054 5.710499 6.256694 6.252371 33 H 3.395636 4.310071 4.739969 4.451005 3.559693 34 H 3.181703 3.591619 4.973263 5.855017 5.614871 35 H 2.709831 3.938304 4.876800 4.950069 4.039188 36 H 7.234963 8.256362 9.528700 9.938637 9.113831 37 H 8.326457 9.154178 10.513566 11.136004 10.473272 38 H 10.034370 10.646039 12.028425 12.830131 12.335310 39 H 8.099989 8.171435 9.468237 10.583392 10.535065 40 H 5.844679 6.096449 7.444649 8.443678 8.269338 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198103 5.176686 5.237491 4.263847 45 H 3.443718 4.433330 5.668803 6.124724 5.451712 46 H 3.360036 3.611558 4.716417 5.485149 5.324309 47 H 3.995879 4.610886 5.522433 5.912919 5.448104 48 H 2.664136 3.038782 3.795156 4.214828 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715441 0.000000 33 H 2.933250 4.152842 0.000000 34 H 4.416138 5.390210 5.247592 0.000000 35 H 2.804534 7.004072 4.398969 3.488093 0.000000 36 H 7.763941 9.350248 8.015659 5.249465 5.199871 37 H 9.099222 9.417988 9.050827 5.696299 6.829034 38 H 10.984214 10.354120 10.832756 7.057171 8.936680 39 H 9.376426 8.350438 9.752195 4.963184 8.037913 40 H 7.066499 7.169741 7.724096 2.689785 5.584950 41 H 3.358345 5.063949 5.009537 3.154514 4.414015 42 H 3.376745 6.940032 5.224801 6.904381 5.947381 43 H 2.129402 6.930913 3.786186 6.532395 4.530779 44 H 2.972306 5.153515 2.540646 3.533889 2.451027 45 H 4.130951 4.682943 3.704682 2.395972 3.255686 46 H 4.353307 7.438577 6.392955 2.552148 3.054041 47 H 4.500933 8.579366 6.691771 3.836268 2.508406 48 H 3.199533 7.594400 5.775796 3.651984 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175456 8.844516 10.137683 7.346907 5.421273 42 H 10.993847 12.213999 13.900787 11.565363 9.465186 43 H 9.610825 11.099777 13.062893 11.484736 9.181677 44 H 5.522417 6.720076 8.685364 7.982331 5.776433 45 H 4.826683 5.504153 7.207120 6.317736 4.271513 46 H 5.799777 6.801714 8.358186 6.287589 3.971238 47 H 5.429602 6.936221 8.818139 7.500437 5.133897 48 H 6.718160 8.072203 9.856828 7.990613 5.625319 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246955 4.715949 0.000000 45 H 4.478453 7.181606 6.118475 1.767023 0.000000 46 H 3.371160 6.436785 6.187900 4.651747 4.332311 47 H 4.719867 6.816328 6.074718 4.766478 4.906610 48 H 3.315578 5.103887 4.705186 4.427661 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839220617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440689900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000009 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000026 0.000014 -0.000013 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3447 3299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000094 0.000005819 0.000002295 2 9 0.000002969 0.000004394 0.000002065 3 9 -0.000002903 -0.000002567 -0.000001327 4 8 -0.000001180 -0.000001509 -0.000000710 5 7 0.000004837 -0.000001531 0.000000069 6 7 0.000004704 -0.000003710 -0.000000949 7 7 0.000007776 -0.000003032 -0.000000091 8 7 -0.000001502 0.000001413 0.000000384 9 7 -0.000003690 -0.000007630 -0.000003405 10 6 0.000006466 -0.000004971 -0.000001526 11 6 0.000006677 -0.000000958 0.000000393 12 6 0.000003170 0.000000555 0.000000639 13 6 0.000000352 0.000000804 0.000000445 14 6 -0.000001240 0.000003236 0.000001098 15 6 -0.000004231 0.000003465 0.000000858 16 6 -0.000000825 0.000003292 0.000001165 17 6 -0.000000212 0.000004238 0.000001673 18 6 -0.000001142 0.000001757 0.000000532 19 6 -0.000003268 -0.000006010 -0.000002721 20 6 -0.000001649 -0.000000207 -0.000000303 21 6 -0.000000864 -0.000000007 -0.000000083 22 6 -0.000001358 -0.000001869 -0.000000876 23 6 -0.000002735 -0.000004047 -0.000001906 24 6 -0.000003528 -0.000004311 -0.000002088 25 6 -0.000002988 -0.000002355 -0.000001266 26 6 0.000000118 0.000000850 0.000000388 27 6 -0.000001305 -0.000000932 -0.000000574 28 6 -0.000001492 -0.000000788 -0.000000501 29 6 -0.000000115 0.000000963 0.000000395 30 6 0.000001437 0.000002743 0.000001195 31 6 0.000001458 0.000002693 0.000001228 32 1 0.000006760 -0.000006914 -0.000001926 33 1 0.000007027 0.000000905 0.000001156 34 1 -0.000001351 -0.000001151 -0.000000624 35 1 -0.000000118 0.000004951 0.000001911 36 1 0.000000170 0.000005062 0.000001988 37 1 0.000000207 0.000001679 0.000000683 38 1 -0.000000752 -0.000001683 -0.000000753 39 1 -0.000004550 -0.000006001 -0.000002872 40 1 -0.000003616 -0.000002590 -0.000001429 41 1 -0.000002391 -0.000002392 -0.000001189 42 1 -0.000000262 0.000001002 0.000000390 43 1 0.000002444 0.000004241 0.000001945 44 1 0.000004212 0.000002372 0.000001382 45 1 0.000003246 0.000000160 0.000000430 46 1 -0.000005259 0.000001807 0.000000105 47 1 -0.000005191 0.000005187 0.000001419 48 1 -0.000004408 0.000003576 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007776 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.31D-10 DEPred=-2.52D-11 R= 5.21D+00 Trust test= 5.21D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.03849469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587035D-03 Quartic linear search produced a step of -0.06348. Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -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 0.000003 0.000004 YES Predicted change in Energy=-5.302871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103434 6.707366 2 9 0 -1.697013 11.031336 3.033305 3 9 0 2.321684 9.168298 -0.073673 4 8 0 1.177106 8.315101 4.493238 5 7 0 1.079493 11.286956 4.980485 6 7 0 2.365758 11.070361 5.323408 7 7 0 2.157538 13.025845 4.211457 8 7 0 -0.480709 7.326353 6.511795 9 7 0 3.577542 4.015297 12.028150 10 6 0 2.968076 12.140454 4.842024 11 6 0 0.976255 12.449060 4.316272 12 6 0 0.046921 10.313929 5.241096 13 6 0 0.063430 9.133619 4.239870 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263069 7.089963 3.487267 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170576 7.374891 8.072490 18 6 0 -0.877304 7.027782 7.795509 19 6 0 2.820984 4.525289 11.312735 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209767 6.269754 10.078396 22 6 0 0.686063 5.658918 10.933818 23 6 0 1.889906 5.153171 10.432327 24 6 0 2.181779 5.265521 9.070253 25 6 0 1.276004 5.876103 8.223176 26 6 0 0.193137 9.629456 2.812229 27 6 0 1.221571 9.170875 1.995447 28 6 0 1.318250 9.627100 0.694056 29 6 0 0.425101 10.532907 0.153623 30 6 0 -0.603154 11.000354 0.960300 31 6 0 -0.697129 10.542547 2.259198 32 1 0 4.028932 12.289701 4.956971 33 1 0 0.036028 12.825296 3.949028 34 1 0 0.990442 7.853049 5.328560 35 1 0 -2.085190 8.975595 4.125574 36 1 0 -2.727368 7.232358 8.982259 37 1 0 -1.128308 6.670762 10.482290 38 1 0 0.463878 5.576416 11.987641 39 1 0 3.111345 4.873612 8.683842 40 1 0 1.495444 5.957833 7.169229 41 1 0 1.937466 8.463538 2.382137 42 1 0 0.535742 10.864226 -0.867934 43 1 0 -1.327382 11.713799 0.596278 44 1 0 -0.907542 10.831631 5.209921 45 1 0 0.199388 9.921310 6.243552 46 1 0 -0.412921 6.452169 3.721835 47 1 0 -2.178818 6.518865 3.627767 48 1 0 -1.198172 7.387797 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626147 5.410559 0.000000 4 O 4.646701 4.215436 4.784838 0.000000 5 N 5.382809 3.400858 5.619276 3.013116 0.000000 6 N 6.202777 4.663926 5.722611 3.113444 1.348698 7 N 7.487691 4.497074 5.768011 4.819934 2.185708 8 N 2.551088 5.225532 7.390167 2.792946 4.523883 9 N 9.328286 12.567935 13.213052 9.001406 10.430095 10 C 7.364973 5.124907 5.780624 4.238226 2.077108 11 C 6.296660 3.286686 5.643155 4.142617 1.342506 12 C 3.966911 2.903501 5.893538 2.414939 1.442534 13 C 3.993449 2.855921 4.869041 1.405149 2.493543 14 C 2.844706 3.066481 5.789309 2.437398 3.822602 15 C 3.752930 3.991091 5.463536 2.909878 5.033095 16 C 1.731084 4.206654 7.104249 2.955659 4.301385 17 C 1.711817 6.243976 9.474000 4.990192 5.952117 18 C 2.538353 6.275265 8.760100 4.096680 5.467539 19 C 8.171468 11.458181 12.306792 7.973114 9.426045 20 C 3.975386 7.547056 9.487649 4.770103 6.243071 21 C 4.688071 8.632373 10.856993 6.107442 7.267957 22 C 6.059508 9.846828 11.668585 6.984089 8.201937 23 C 6.748947 10.107638 11.255386 6.765993 8.246373 24 C 6.284005 9.205128 9.942969 5.590919 7.361991 25 C 4.971930 7.896202 8.987197 4.457682 6.311180 26 C 5.204317 2.363644 3.615496 2.349790 2.869541 27 C 6.352249 3.613391 2.343398 2.640698 3.661754 28 C 7.503180 4.066421 1.344167 4.021821 4.602782 29 C 7.741319 3.611699 2.347519 4.931170 4.929039 30 C 6.834379 2.344107 3.602805 4.781377 4.367532 31 C 5.531720 1.355701 4.055130 3.669497 3.334057 32 H 8.284683 6.170123 6.161594 4.913798 3.115324 33 H 6.208093 2.657117 5.897455 4.684024 2.125843 34 H 4.137657 4.753116 5.717185 0.972676 3.452652 35 H 2.845102 2.360043 6.090266 3.348732 4.011045 36 H 2.442263 7.133297 10.547545 6.047195 6.851726 37 H 4.410329 8.650168 11.382816 6.624767 7.513554 38 H 6.752840 10.705407 12.721178 8.010941 9.060325 39 H 7.106808 9.641910 9.785804 5.757281 7.679470 40 H 4.915325 7.282725 7.965513 3.580361 5.776086 41 H 6.501100 4.497448 2.583663 2.248761 3.931822 42 H 8.765266 4.498087 2.587781 5.970892 5.888835 43 H 7.270604 2.557632 4.499343 5.745425 5.019613 44 H 3.696753 2.323963 6.411781 3.345492 2.051406 45 H 3.625277 3.890267 6.706601 2.568938 2.057890 46 H 4.223621 4.805387 5.409372 2.567832 5.214084 47 H 3.538187 4.576890 6.401146 3.903553 5.931369 48 H 4.648470 3.724715 4.678642 3.272336 5.180114 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851003 6.688506 0.000000 9 N 9.807952 12.012789 7.606752 0.000000 10 C 1.318946 1.355915 6.152871 10.864163 0.000000 11 C 2.201330 1.318749 5.760659 11.720415 2.083028 12 C 2.440485 3.587388 3.289176 9.909701 3.468228 13 C 3.197771 4.419901 2.953632 9.960097 4.223816 14 C 4.643360 5.818187 2.463185 10.008023 5.714943 15 C 5.690638 6.889100 3.133008 10.287457 6.726471 16 C 4.972323 6.463628 1.301575 8.865604 6.189581 17 C 6.464694 8.097743 2.300820 7.744352 7.717010 18 C 5.742053 7.617904 1.376355 6.843681 7.046236 19 C 8.883537 11.096295 6.464995 1.159436 9.994122 20 C 6.221852 8.289705 2.455755 5.377742 7.517169 21 C 7.231117 9.255802 3.729671 4.819526 8.484303 22 C 7.973819 10.081022 4.867852 3.501387 9.183020 23 C 7.832026 10.037423 5.070809 2.586412 9.013105 24 C 6.911502 9.155933 4.228661 3.501482 8.109309 25 C 6.047853 8.245593 2.849226 4.820530 7.316925 26 C 3.619738 4.165593 4.409664 11.309561 4.257401 27 C 3.999067 4.543955 5.166955 11.523269 4.468969 28 C 4.960965 4.962659 6.509668 12.847507 5.122941 29 C 5.548125 5.067750 7.178359 13.907608 5.570641 30 C 5.277883 4.721658 6.658257 13.739235 5.396416 31 C 4.364544 4.257606 5.336228 12.502410 4.760045 32 H 2.094568 2.144718 6.883979 10.893626 1.077452 33 H 3.224338 2.147066 6.088773 12.467182 3.140598 34 H 3.498945 5.419211 1.960036 8.142846 4.746535 35 H 5.062982 5.866229 3.314877 10.914294 6.005425 36 H 7.352373 8.954740 3.340584 7.705765 8.583067 37 H 7.627518 9.513529 4.076029 5.620161 8.860615 38 H 8.843788 10.900987 5.825754 3.483337 10.020851 39 H 7.088591 9.347240 4.861747 3.484027 8.221137 40 H 5.504766 7.690487 2.492037 5.631847 6.768260 41 H 3.953484 4.920314 4.918825 10.748129 4.542347 42 H 6.459425 5.753523 8.246825 14.915408 6.336295 43 H 6.033163 5.189956 7.413493 14.629181 6.054697 44 H 3.283955 3.899515 3.763514 10.633280 4.107162 45 H 2.619187 4.195462 2.695977 8.930538 3.815038 46 H 5.622614 7.075324 2.924495 9.531894 6.711375 47 H 6.651653 7.841267 3.442852 10.486657 7.717980 48 H 5.879087 6.795461 4.132713 11.228078 6.760478 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439656 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867004 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477768 17 C 7.053999 4.644570 4.772094 3.903873 4.682843 18 C 6.703061 4.263564 4.238172 3.656465 4.325925 19 C 10.730315 8.835643 8.880666 8.881279 9.192116 20 C 7.544535 5.242684 5.249537 4.912653 5.438129 21 C 8.531854 6.310365 6.508820 6.131027 6.724965 22 C 9.485892 7.381376 7.567705 7.321289 7.829311 23 C 9.564041 7.548437 7.584623 7.508222 7.869324 24 C 8.698095 6.686291 6.540809 6.558143 6.809206 25 C 7.652288 5.486141 5.286631 5.199986 5.509009 26 C 3.290226 2.527702 1.516850 2.516212 3.004203 27 C 4.024041 3.636017 2.525888 3.554995 3.567794 28 C 4.604440 4.771120 3.793533 4.696149 4.571903 29 C 4.615524 5.106208 4.334308 5.072640 5.081040 30 C 3.981938 4.383947 3.832051 4.406896 4.702362 31 C 3.265970 3.081817 2.546878 3.134168 3.707935 32 H 3.123256 4.454303 5.118622 6.635642 7.563238 33 H 1.077241 2.824273 3.703217 4.709220 5.898722 34 H 4.706192 2.637008 1.919494 2.478741 3.008483 35 H 4.633979 2.753438 2.157452 1.089591 2.153817 36 H 7.918475 5.584717 5.821822 4.936868 5.688531 37 H 8.708484 6.490296 6.815696 6.306892 7.008868 38 H 10.312404 8.254317 8.534753 8.253612 8.805085 39 H 9.001205 7.130235 6.869231 7.025202 7.145075 40 H 7.109497 4.979106 4.551640 4.566328 4.737927 41 H 4.533121 3.895094 2.722533 3.780230 3.653962 42 H 5.438910 6.153213 5.413663 6.115909 6.037265 43 H 4.436858 5.042091 4.676264 5.095520 5.453606 44 H 2.638820 1.086271 2.183353 2.663777 4.134491 45 H 3.272223 1.087342 2.157240 2.846666 4.213361 46 H 6.184324 4.175261 2.772264 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818616 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722554 10.257519 6.734459 27 C 4.827996 7.187675 6.529843 10.533350 7.362479 28 C 6.071486 8.466737 7.874487 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897966 9.517529 30 C 5.829318 8.135358 7.910536 12.681645 9.046933 31 C 4.500262 6.782290 6.560242 11.425894 7.714581 32 H 7.059787 8.502689 7.734096 10.106481 8.040387 33 H 5.473848 7.181849 7.017176 11.439855 8.010385 34 H 2.469332 4.213054 3.202402 7.087681 3.801857 35 H 2.117665 4.260010 4.326822 9.773999 5.691223 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718319 2.721995 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580162 2.144446 41 H 4.847722 7.102202 6.268087 9.800306 6.919754 42 H 7.580171 9.971499 9.579679 13.920243 10.585970 43 H 6.474829 8.685093 8.601758 13.554559 9.808969 44 H 3.044482 4.662468 4.599505 9.534999 5.743886 45 H 2.632085 3.930139 3.455480 7.854071 4.314700 46 H 2.745150 4.782150 4.140265 8.473061 5.014230 47 H 2.699051 4.526412 4.395794 9.382489 5.560951 48 H 3.427902 5.713560 5.374887 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015429 9.053637 8.999002 7.884255 6.673724 27 C 8.706279 9.618477 9.368541 8.137977 7.045786 28 C 10.083275 10.999948 10.732043 9.483128 8.411861 29 C 10.820289 11.833701 11.693544 10.504169 9.355616 30 C 10.279738 11.387014 11.407200 10.315789 9.085073 31 C 8.923796 10.050477 10.126113 9.084359 7.825470 32 H 8.968574 9.532301 9.245811 8.346865 7.705903 33 H 8.978011 10.028300 10.214281 9.379839 8.252100 34 H 5.148618 6.027087 5.843528 4.702643 3.516911 35 H 6.802563 8.064265 8.377795 7.511426 6.139610 36 H 2.909713 4.235068 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704386 7.417405 6.422623 42 H 11.894835 12.899581 12.733649 11.524865 10.396040 43 H 10.990780 12.148262 12.253189 11.211724 9.951175 44 H 6.708179 7.877788 8.206348 7.444975 6.197164 45 H 5.311054 6.356370 6.568017 5.796248 4.630520 46 H 6.362421 7.338236 7.212565 6.061862 4.842147 47 H 6.749061 7.894645 8.044978 7.085642 5.785043 48 H 7.780548 8.868215 8.852701 7.736788 6.467248 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137134 5.136047 5.710489 6.256683 6.252361 33 H 3.395643 4.310079 4.739978 4.451014 3.559700 34 H 3.181703 3.591619 4.973262 5.855017 5.614871 35 H 2.709830 3.938304 4.876800 4.950069 4.039188 36 H 7.234964 8.256362 9.528700 9.938638 9.113831 37 H 8.326459 9.154180 10.513568 11.136006 10.473274 38 H 10.034371 10.646041 12.028427 12.830133 12.335312 39 H 8.099989 8.171435 9.468237 10.583391 10.535064 40 H 5.844678 6.096448 7.444648 8.443677 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176686 5.237492 4.263848 45 H 3.443718 4.433329 5.668802 6.124723 5.451712 46 H 3.360036 3.611557 4.716417 5.485148 5.324309 47 H 3.995879 4.610886 5.522433 5.912919 5.448105 48 H 2.664137 3.038783 3.795157 4.214829 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715434 0.000000 33 H 2.933256 4.152841 0.000000 34 H 4.416138 5.390211 5.247594 0.000000 35 H 2.804534 7.004070 4.398969 3.488093 0.000000 36 H 7.763941 9.350254 8.015656 5.249465 5.199871 37 H 9.099224 9.418002 9.050828 5.696301 6.829035 38 H 10.984216 10.354136 10.832757 7.057173 8.936681 39 H 9.376425 8.350444 9.752195 4.963184 8.037913 40 H 7.066498 7.169742 7.724095 2.689784 5.584949 41 H 3.358345 5.063944 5.009545 3.154514 4.414015 42 H 3.376745 6.940020 5.224809 6.904381 5.947381 43 H 2.129402 6.930902 3.786191 6.532395 4.530779 44 H 2.972307 5.153515 2.540644 3.533889 2.451027 45 H 4.130951 4.682945 3.704680 2.395972 3.255688 46 H 4.353307 7.438575 6.392959 2.552148 3.054041 47 H 4.500934 8.579364 6.691773 3.836268 2.508406 48 H 3.199534 7.594396 5.775801 3.651984 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175456 8.844518 10.137684 7.346907 5.421272 42 H 10.993847 12.214000 13.900789 11.565363 9.465185 43 H 9.610825 11.099779 13.062895 11.484735 9.181676 44 H 5.522416 6.720078 8.685365 7.982329 5.776430 45 H 4.826685 5.504157 7.207123 6.317735 4.271510 46 H 5.799778 6.801714 8.358185 6.287591 3.971240 47 H 5.429601 6.936219 8.818137 7.500438 5.133898 48 H 6.718160 8.072203 9.856828 7.990614 5.625320 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246956 4.715950 0.000000 45 H 4.478452 7.181606 6.118475 1.767023 0.000000 46 H 3.371159 6.436785 6.187900 4.651746 4.332311 47 H 4.719866 6.816329 6.074719 4.766478 4.906611 48 H 3.315579 5.103888 4.705187 4.427662 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839019006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440488288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3493 3279. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000005853 0.000002296 2 9 0.000002974 0.000004390 0.000002064 3 9 -0.000002882 -0.000002577 -0.000001351 4 8 -0.000001182 -0.000001490 -0.000000644 5 7 0.000004953 -0.000001229 -0.000000007 6 7 0.000004839 -0.000004008 -0.000001231 7 7 0.000007643 -0.000003431 -0.000000719 8 7 -0.000001517 0.000001328 0.000000315 9 7 -0.000003677 -0.000007630 -0.000003383 10 6 0.000006372 -0.000004721 -0.000000744 11 6 0.000006497 -0.000000796 0.000000632 12 6 0.000003278 0.000000573 0.000000627 13 6 0.000000328 0.000000769 0.000000333 14 6 -0.000001232 0.000003270 0.000001097 15 6 -0.000004249 0.000003487 0.000000882 16 6 -0.000000892 0.000003288 0.000001186 17 6 -0.000000272 0.000004201 0.000001608 18 6 -0.000001096 0.000001830 0.000000583 19 6 -0.000003369 -0.000005948 -0.000002845 20 6 -0.000001642 -0.000000197 -0.000000264 21 6 -0.000000857 -0.000000005 -0.000000048 22 6 -0.000001306 -0.000001896 -0.000000922 23 6 -0.000002678 -0.000004080 -0.000001863 24 6 -0.000003534 -0.000004328 -0.000002004 25 6 -0.000002941 -0.000002405 -0.000001281 26 6 0.000000155 0.000000863 0.000000339 27 6 -0.000001346 -0.000000927 -0.000000501 28 6 -0.000001442 -0.000000838 -0.000000474 29 6 -0.000000135 0.000001011 0.000000360 30 6 0.000001358 0.000002773 0.000001248 31 6 0.000001481 0.000002654 0.000001225 32 1 0.000006817 -0.000006930 -0.000001923 33 1 0.000007082 0.000000889 0.000001148 34 1 -0.000001325 -0.000001181 -0.000000614 35 1 -0.000000111 0.000004938 0.000001920 36 1 0.000000166 0.000005065 0.000002007 37 1 0.000000205 0.000001696 0.000000685 38 1 -0.000000758 -0.000001664 -0.000000753 39 1 -0.000004567 -0.000005994 -0.000002878 40 1 -0.000003620 -0.000002588 -0.000001438 41 1 -0.000002408 -0.000002369 -0.000001211 42 1 -0.000000257 0.000001006 0.000000357 43 1 0.000002451 0.000004233 0.000001939 44 1 0.000004172 0.000002368 0.000001386 45 1 0.000003257 0.000000169 0.000000433 46 1 -0.000005247 0.000001800 0.000000110 47 1 -0.000005186 0.000005198 0.000001423 48 1 -0.000004403 0.000003583 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007643 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000036 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -6.37D-12 DEPred=-5.30D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.82284726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 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-0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.125241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103425 6.707362 2 9 0 -1.697007 11.031336 3.033310 3 9 0 2.321688 9.168300 -0.073672 4 8 0 1.177106 8.315091 4.493237 5 7 0 1.079494 11.286955 4.980481 6 7 0 2.365765 11.070357 5.323381 7 7 0 2.157526 13.025852 4.211452 8 7 0 -0.480710 7.326354 6.511796 9 7 0 3.577542 4.015302 12.028154 10 6 0 2.968074 12.140457 4.842002 11 6 0 0.976244 12.449066 4.316282 12 6 0 0.046927 10.313924 5.241098 13 6 0 0.063433 9.133614 4.239871 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263075 7.089965 3.487265 16 6 0 -1.428188 7.895643 5.824561 17 6 0 -2.170580 7.374882 8.072487 18 6 0 -0.877306 7.027779 7.795509 19 6 0 2.820984 4.525294 11.312738 20 6 0 0.069023 6.385151 8.712401 21 6 0 -0.209769 6.269755 10.078397 22 6 0 0.686062 5.658920 10.933819 23 6 0 1.889906 5.153173 10.432329 24 6 0 2.181778 5.265523 9.070255 25 6 0 1.276003 5.876103 8.223177 26 6 0 0.193141 9.629453 2.812232 27 6 0 1.221575 9.170873 1.995448 28 6 0 1.318255 9.627101 0.694059 29 6 0 0.425108 10.532912 0.153627 30 6 0 -0.603147 11.000358 0.960305 31 6 0 -0.697123 10.542548 2.259202 32 1 0 4.028932 12.289704 4.956933 33 1 0 0.036012 12.825304 3.949056 34 1 0 0.990443 7.853043 5.328561 35 1 0 -2.085188 8.975599 4.125577 36 1 0 -2.727373 7.232345 8.982255 37 1 0 -1.128310 6.670763 10.482290 38 1 0 0.463877 5.576420 11.987643 39 1 0 3.111344 4.873613 8.683844 40 1 0 1.495442 5.957832 7.169231 41 1 0 1.937468 8.463534 2.382137 42 1 0 0.535749 10.864233 -0.867929 43 1 0 -1.327374 11.713805 0.596286 44 1 0 -0.907537 10.831623 5.209928 45 1 0 0.199401 9.921305 6.243553 46 1 0 -0.412931 6.452165 3.721833 47 1 0 -2.178828 6.518872 3.627763 48 1 0 -1.198177 7.387801 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646703 4.215435 4.784839 0.000000 5 N 5.382819 3.400849 5.619270 3.013123 0.000000 6 N 6.202794 4.663910 5.722581 3.113445 1.348698 7 N 7.487696 4.497058 5.768010 4.819948 2.185708 8 N 2.551088 5.225527 7.390168 2.792944 4.523884 9 N 9.328285 12.567927 13.213052 9.001403 10.430094 10 C 7.364986 5.124890 5.780603 4.238235 2.077108 11 C 6.296662 3.286677 5.643167 4.142633 1.342506 12 C 3.966920 2.903500 5.893536 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752925 3.991087 5.463541 2.909879 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301388 17 C 1.711817 6.243975 9.474002 4.990193 5.952125 18 C 2.538353 6.275262 8.760102 4.096679 5.467543 19 C 8.171468 11.458174 12.306792 7.973111 9.426045 20 C 3.975386 7.547051 9.487650 4.770101 6.243073 21 C 4.688072 8.632368 10.856994 6.107441 7.267959 22 C 6.059509 9.846822 11.668585 6.984087 8.201939 23 C 6.748947 10.107631 11.255386 6.765990 8.246374 24 C 6.284005 9.205122 9.942970 5.590915 7.361992 25 C 4.971930 7.896197 8.987198 4.457679 6.311181 26 C 5.204320 2.363644 3.615496 2.349790 2.869536 27 C 6.352252 3.613391 2.343398 2.640698 3.661750 28 C 7.503183 4.066421 1.344167 4.021821 4.602775 29 C 7.741322 3.611699 2.347519 4.931170 4.929028 30 C 6.834381 2.344107 3.602805 4.781377 4.367520 31 C 5.531723 1.355701 4.055130 3.669497 3.334047 32 H 8.284700 6.170104 6.161560 4.913805 3.115324 33 H 6.208087 2.657115 5.897485 4.684042 2.125844 34 H 4.137660 4.753115 5.717187 0.972676 3.452657 35 H 2.845102 2.360039 6.090269 3.348732 4.011039 36 H 2.442264 7.133298 10.547547 6.047196 6.851737 37 H 4.410330 8.650163 11.382817 6.624766 7.513557 38 H 6.752841 10.705400 12.721178 8.010939 9.060326 39 H 7.106807 9.641904 9.785805 5.757277 7.679470 40 H 4.915325 7.282720 7.965515 3.580356 5.776088 41 H 6.501103 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888824 43 H 7.270606 2.557632 4.499343 5.745425 5.019600 44 H 3.696754 2.323965 6.411783 3.345492 2.051406 45 H 3.625293 3.890268 6.706597 2.568937 2.057890 46 H 4.223615 4.805384 5.409379 2.567834 5.214088 47 H 3.538179 4.576883 6.401151 3.903555 5.931368 48 H 4.648466 3.724711 4.678646 3.272335 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688509 0.000000 9 N 9.807965 12.012796 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864178 0.000000 11 C 2.201330 1.318749 5.760657 11.720413 2.083029 12 C 2.440485 3.587388 3.289172 9.909692 3.468228 13 C 3.197765 4.419904 2.953630 9.960092 4.223815 14 C 4.643358 5.818186 2.463186 10.008023 5.714942 15 C 5.690634 6.889101 3.133012 10.287463 6.726471 16 C 4.972330 6.463629 1.301575 8.865604 6.189588 17 C 6.464715 8.097749 2.300820 7.744352 7.717027 18 C 5.742069 7.617909 1.376355 6.843681 7.046249 19 C 8.883551 11.096302 6.464995 1.159436 9.994137 20 C 6.221868 8.289710 2.455755 5.377741 7.517183 21 C 7.231136 9.255807 3.729671 4.819526 8.484318 22 C 7.973836 10.081027 4.867851 3.501386 9.183036 23 C 7.832040 10.037429 5.070809 2.586412 9.013120 24 C 6.911513 9.155941 4.228661 3.501481 8.109323 25 C 6.047865 8.245600 2.849226 4.820530 7.316938 26 C 3.619719 4.165591 4.409662 11.309557 4.257389 27 C 3.999043 4.543957 5.166955 11.523267 4.468955 28 C 4.960936 4.962655 6.509669 12.847505 5.122919 29 C 5.548094 5.067738 7.178359 13.907604 5.570614 30 C 5.277856 4.721641 6.658255 13.739230 5.396389 31 C 4.364523 4.257593 5.336225 12.502404 4.760025 32 H 2.094568 2.144718 6.883989 10.893651 1.077452 33 H 3.224338 2.147066 6.088768 12.467172 3.140598 34 H 3.498949 5.419222 1.960035 8.142842 4.746544 35 H 5.062976 5.866220 3.314876 10.914292 6.005418 36 H 7.352398 8.954748 3.340584 7.705765 8.583087 37 H 7.627538 9.513531 4.076028 5.620161 8.860631 38 H 8.843806 10.900991 5.825754 3.483337 10.020867 39 H 7.088599 9.347248 4.861747 3.484027 8.221150 40 H 5.504774 7.690495 2.492037 5.631846 6.768271 41 H 3.953464 4.920321 4.918826 10.748127 4.542339 42 H 6.459393 5.753509 8.246825 14.915405 6.336265 43 H 6.033136 5.189935 7.413490 14.629175 6.054669 44 H 3.283956 3.899513 3.763503 10.633267 4.107162 45 H 2.619192 4.195461 2.695975 8.930527 3.815040 46 H 5.622615 7.075333 2.924499 9.531902 6.711382 47 H 6.651651 7.841266 3.442860 10.486669 7.717979 48 H 5.879076 6.795459 4.132717 11.228083 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477768 17 C 7.054000 4.644574 4.772096 3.903873 4.682841 18 C 6.703059 4.263562 4.238171 3.656465 4.325927 19 C 10.730313 8.835635 8.880662 8.881279 9.192122 20 C 7.544533 5.242680 5.249535 4.912654 5.438134 21 C 8.531850 6.310360 6.508818 6.131027 6.724969 22 C 9.485888 7.381370 7.567702 7.321289 7.829316 23 C 9.564039 7.548429 7.584619 7.508222 7.869330 24 C 8.698095 6.686283 6.540805 6.558144 6.809213 25 C 7.652288 5.486135 5.286628 5.199986 5.509015 26 C 3.290233 2.527701 1.516850 2.516212 3.004203 27 C 4.024053 3.636015 2.525889 3.554997 3.567798 28 C 4.604450 4.771118 3.793533 4.696151 4.571906 29 C 4.615528 5.106206 4.334308 5.072640 5.081042 30 C 3.981936 4.383945 3.832051 4.406896 4.702362 31 C 3.265968 3.081815 2.546878 3.134167 3.707933 32 H 3.123257 4.454303 5.118619 6.635641 7.563237 33 H 1.077240 2.824274 3.703228 4.709221 5.898728 34 H 4.706201 2.637007 1.919494 2.478744 3.008489 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918475 5.584723 5.821824 4.936868 5.688529 37 H 8.708478 6.490293 6.815695 6.306892 7.008871 38 H 10.312398 8.254311 8.534750 8.253612 8.805090 39 H 9.001207 7.130227 6.869226 7.025203 7.145082 40 H 7.109500 4.979099 4.551637 4.566329 4.737934 41 H 4.533137 3.895092 2.722534 3.780233 3.653968 42 H 5.438913 6.153210 5.413662 6.115909 6.037266 43 H 4.436850 5.042088 4.676264 5.095518 5.453604 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184334 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722553 10.257515 6.734457 27 C 4.827998 7.187677 6.529843 10.533347 7.362478 28 C 6.071487 8.466739 7.874488 11.876152 8.738687 29 C 6.522989 8.911739 8.507678 12.897963 9.517528 30 C 5.829317 8.135358 7.910534 12.681640 9.046930 31 C 4.500261 6.782290 6.560240 11.425889 7.714578 32 H 7.059795 8.502711 7.734114 10.106506 8.040408 33 H 5.473843 7.181840 7.017167 11.439845 8.010376 34 H 2.469333 4.213055 3.202402 7.087677 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721996 4.570514 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580161 2.144446 41 H 4.847724 7.102204 6.268089 9.800304 6.919755 42 H 7.580172 9.971501 9.579679 13.920240 10.585969 43 H 6.474828 8.685093 8.601756 13.554553 9.808966 44 H 3.044475 4.662465 4.599496 9.534985 5.743875 45 H 2.632092 3.930150 3.455482 7.854061 4.314696 46 H 2.745149 4.782147 4.140267 8.473068 5.014234 47 H 2.699052 4.526411 4.395800 9.382500 5.560959 48 H 3.427902 5.713559 5.374889 10.150482 6.474974 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053634 8.998998 7.884252 6.673722 27 C 8.706278 9.618475 9.368539 8.137976 7.045785 28 C 10.083275 10.999947 10.732042 9.483127 8.411860 29 C 10.820287 11.833699 11.693542 10.504167 9.355615 30 C 10.279735 11.387010 11.407196 10.315786 9.085070 31 C 8.923793 10.050473 10.126108 9.084355 7.825467 32 H 8.968598 9.532326 9.245834 8.346886 7.705922 33 H 8.977998 10.028287 10.214271 9.379834 8.252095 34 H 5.148616 6.027084 5.843524 4.702639 3.516908 35 H 6.802562 8.064264 8.377793 7.511425 6.139610 36 H 2.909714 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285874 9.086426 8.704386 7.417404 6.422623 42 H 11.894834 12.899579 12.733647 11.524863 10.396039 43 H 10.990776 12.148257 12.253184 11.211719 9.951171 44 H 6.708167 7.877775 8.206335 7.444962 6.197152 45 H 5.311051 6.356364 6.568008 5.796238 4.630512 46 H 6.362425 7.338241 7.212572 6.061869 4.842153 47 H 6.749069 7.894655 8.044989 7.085654 5.785053 48 H 7.780551 8.868219 8.852705 7.736793 6.467252 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136025 5.710457 6.256646 6.252328 33 H 3.395662 4.310105 4.740006 4.451038 3.559716 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234966 8.256365 9.528702 9.938639 9.113833 37 H 8.326457 9.154179 10.513567 11.136004 10.473271 38 H 10.034368 10.646039 12.028426 12.830130 12.335308 39 H 8.099985 8.171433 9.468236 10.583389 10.535061 40 H 5.844676 6.096447 7.444648 8.443676 8.269335 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443717 4.433326 5.668799 6.124721 5.451710 46 H 3.360038 3.611563 4.716422 5.485152 5.324310 47 H 3.995879 4.610890 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715409 0.000000 33 H 2.933269 4.152841 0.000000 34 H 4.416138 5.390221 5.247604 0.000000 35 H 2.804533 7.004063 4.398963 3.488095 0.000000 36 H 7.763942 9.350281 8.015646 5.249467 5.199872 37 H 9.099221 9.418026 9.050811 5.696299 6.829033 38 H 10.984212 10.354162 10.832740 7.057171 8.936679 39 H 9.376421 8.350463 9.752193 4.963180 8.037912 40 H 7.066494 7.169758 7.724094 2.689780 5.584949 41 H 3.358345 5.063928 5.009571 3.154516 4.414018 42 H 3.376745 6.939979 5.224833 6.904382 5.947382 43 H 2.129402 6.930867 3.786201 6.532395 4.530778 44 H 2.972310 5.153516 2.540639 3.533884 2.451021 45 H 4.130950 4.682948 3.704675 2.395968 3.255692 46 H 4.353307 7.438580 6.392971 2.552155 3.054041 47 H 4.500931 8.579364 6.691774 3.836275 2.508405 48 H 3.199532 7.594386 5.775809 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844518 10.137684 7.346906 5.421273 42 H 10.993849 12.213999 13.900786 11.565361 9.465185 43 H 9.610826 11.099775 13.062890 11.484731 9.181674 44 H 5.522414 6.720067 8.685353 7.982317 5.776419 45 H 4.826697 5.504156 7.207118 6.317723 4.271502 46 H 5.799773 6.801716 8.358190 6.287599 3.971248 47 H 5.429598 6.936224 8.818146 7.500450 5.133909 48 H 6.718158 8.072205 9.856831 7.990619 5.625325 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715953 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371167 6.436789 6.187900 4.651743 4.332315 47 H 4.719872 6.816329 6.074715 4.766472 4.906617 48 H 3.315583 5.103889 4.705185 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841300398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442769607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000014 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2622 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2024 81. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 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 0.000000149 0.000005887 0.000002319 2 9 0.000002986 0.000004404 0.000002024 3 9 -0.000002863 -0.000002585 -0.000001364 4 8 -0.000001137 -0.000001379 -0.000000711 5 7 0.000004843 -0.000001303 -0.000000015 6 7 0.000004555 -0.000003671 -0.000000636 7 7 0.000007602 -0.000002892 0.000000009 8 7 -0.000001479 0.000001366 0.000000328 9 7 -0.000003693 -0.000007625 -0.000003404 10 6 0.000006552 -0.000005098 -0.000001659 11 6 0.000006707 -0.000001271 0.000000226 12 6 0.000003340 0.000000635 0.000000660 13 6 0.000000193 0.000000786 0.000000294 14 6 -0.000001148 0.000003275 0.000001133 15 6 -0.000004216 0.000003474 0.000000870 16 6 -0.000000962 0.000003306 0.000001159 17 6 -0.000000217 0.000004214 0.000001605 18 6 -0.000001130 0.000001731 0.000000628 19 6 -0.000003207 -0.000006052 -0.000002674 20 6 -0.000001658 -0.000000202 -0.000000261 21 6 -0.000000858 0.000000036 -0.000000124 22 6 -0.000001443 -0.000001849 -0.000000871 23 6 -0.000002721 -0.000004055 -0.000001895 24 6 -0.000003495 -0.000004304 -0.000002150 25 6 -0.000003007 -0.000002383 -0.000001293 26 6 0.000000156 0.000000848 0.000000298 27 6 -0.000001430 -0.000000896 -0.000000436 28 6 -0.000001431 -0.000000846 -0.000000480 29 6 -0.000000133 0.000001004 0.000000350 30 6 0.000001295 0.000002790 0.000001320 31 6 0.000001521 0.000002618 0.000001234 32 1 0.000006809 -0.000006925 -0.000001914 33 1 0.000007099 0.000000903 0.000001154 34 1 -0.000001413 -0.000001221 -0.000000620 35 1 -0.000000089 0.000004880 0.000001914 36 1 0.000000164 0.000005077 0.000002004 37 1 0.000000213 0.000001675 0.000000679 38 1 -0.000000751 -0.000001682 -0.000000737 39 1 -0.000004547 -0.000006001 -0.000002866 40 1 -0.000003613 -0.000002591 -0.000001419 41 1 -0.000002405 -0.000002379 -0.000001220 42 1 -0.000000248 0.000001005 0.000000339 43 1 0.000002460 0.000004231 0.000001922 44 1 0.000004249 0.000002411 0.000001435 45 1 0.000003224 0.000000083 0.000000403 46 1 -0.000005231 0.000001798 0.000000103 47 1 -0.000005182 0.000005194 0.000001435 48 1 -0.000004410 0.000003577 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007625 RMS 0.000002882 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 0.000000036 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= -8.19D-12 DEPred=-6.13D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.09193736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 -0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 0.00000 0.00000 1.24526 D6 -0.84945 0.00000 0.00000 0.00000 0.00000 -0.84944 D7 -2.93283 0.00000 0.00000 0.00000 0.00000 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 -0.00000 0.00000 -0.00001 -0.00001 -1.34613 D15 2.79844 -0.00000 0.00000 -0.00001 -0.00001 2.79843 D16 0.75155 -0.00000 0.00000 -0.00001 -0.00001 0.75154 D17 1.70919 -0.00000 0.00000 -0.00001 -0.00001 1.70918 D18 -0.42943 -0.00000 0.00000 -0.00001 -0.00001 -0.42944 D19 -2.47632 -0.00000 0.00000 -0.00001 -0.00001 -2.47633 D20 -0.00290 0.00000 0.00000 0.00001 0.00001 -0.00289 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00586 0.00000 0.00000 0.00001 0.00001 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13864 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 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3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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=-5.141146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103431 6.707367 2 9 0 -1.697011 11.031335 3.033303 3 9 0 2.321688 9.168296 -0.073670 4 8 0 1.177105 8.315099 4.493240 5 7 0 1.079493 11.286959 4.980482 6 7 0 2.365759 11.070364 5.323401 7 7 0 2.157535 13.025849 4.211452 8 7 0 -0.480709 7.326357 6.511798 9 7 0 3.577543 4.015292 12.028147 10 6 0 2.968076 12.140458 4.842016 11 6 0 0.976252 12.449063 4.316270 12 6 0 0.046922 10.313931 5.241096 13 6 0 0.063430 9.133619 4.239871 14 6 0 -1.258354 8.319587 4.396131 15 6 0 -1.263074 7.089966 3.487269 16 6 0 -1.428187 7.895647 5.824564 17 6 0 -2.170577 7.374888 8.072490 18 6 0 -0.877304 7.027783 7.795511 19 6 0 2.820985 4.525286 11.312733 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209769 6.269748 10.078396 22 6 0 0.686061 5.658911 10.933817 23 6 0 1.889907 5.153169 10.432326 24 6 0 2.181781 5.265525 9.070253 25 6 0 1.276006 5.876108 8.223177 26 6 0 0.193139 9.629454 2.812231 27 6 0 1.221573 9.170874 1.995449 28 6 0 1.318254 9.627097 0.694058 29 6 0 0.425105 10.532904 0.153623 30 6 0 -0.603151 11.000351 0.960299 31 6 0 -0.697127 10.542545 2.259197 32 1 0 4.028931 12.289705 4.956960 33 1 0 0.036024 12.825298 3.949029 34 1 0 0.990441 7.853051 5.328564 35 1 0 -2.085189 8.975600 4.125578 36 1 0 -2.727370 7.232352 8.982260 37 1 0 -1.128312 6.670752 10.482290 38 1 0 0.463875 5.576405 11.987640 39 1 0 3.111348 4.873619 8.683842 40 1 0 1.495447 5.957842 7.169231 41 1 0 1.937468 8.463537 2.382141 42 1 0 0.535747 10.864222 -0.867934 43 1 0 -1.327379 11.713796 0.596276 44 1 0 -0.907541 10.831632 5.209920 45 1 0 0.199390 9.921315 6.243552 46 1 0 -0.412928 6.452169 3.721837 47 1 0 -2.178825 6.518871 3.627769 48 1 0 -1.198177 7.387800 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646701 4.215436 4.784839 0.000000 5 N 5.382815 3.400856 5.619274 3.013119 0.000000 6 N 6.202784 4.663922 5.722603 3.113447 1.348698 7 N 7.487696 4.497071 5.768010 4.819939 2.185708 8 N 2.551088 5.225531 7.390166 2.792944 4.523884 9 N 9.328286 12.567935 13.213046 9.001404 10.430100 10 C 7.364979 5.124903 5.780617 4.238230 2.077108 11 C 6.296665 3.286684 5.643156 4.142622 1.342506 12 C 3.966917 2.903501 5.893537 2.414939 1.442534 13 C 3.993451 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066479 5.789311 2.437398 3.822602 15 C 3.752927 3.991087 5.463539 2.909880 5.033095 16 C 1.731084 4.206654 7.104250 2.955657 4.301387 17 C 1.711817 6.243979 9.474001 4.990191 5.952123 18 C 2.538353 6.275266 8.760100 4.096678 5.467543 19 C 8.171469 11.458181 12.306787 7.973112 9.426050 20 C 3.975386 7.547056 9.487647 4.770101 6.243075 21 C 4.688072 8.632376 10.856993 6.107442 7.267965 22 C 6.059509 9.846831 11.668583 6.984088 8.201945 23 C 6.748947 10.107638 11.255382 6.765991 8.246378 24 C 6.284005 9.205126 9.942963 5.590914 7.361992 25 C 4.971930 7.896200 8.987192 4.457677 6.311180 26 C 5.204320 2.363644 3.615496 2.349790 2.869540 27 C 6.352251 3.613391 2.343398 2.640698 3.661752 28 C 7.503182 4.066421 1.344167 4.021821 4.602779 29 C 7.741322 3.611699 2.347519 4.931170 4.929035 30 C 6.834382 2.344107 3.602805 4.781377 4.367528 31 C 5.531723 1.355701 4.055130 3.669497 3.334054 32 H 8.284690 6.170119 6.161584 4.913802 3.115324 33 H 6.208096 2.657117 5.897460 4.684029 2.125843 34 H 4.137657 4.753116 5.717186 0.972676 3.452653 35 H 2.845103 2.360040 6.090269 3.348731 4.011041 36 H 2.442264 7.133301 10.547546 6.047194 6.851734 37 H 4.410330 8.650174 11.382817 6.624768 7.513565 38 H 6.752841 10.705411 12.721177 8.010941 9.060335 39 H 7.106808 9.641907 9.785797 5.757276 7.679469 40 H 4.915325 7.282720 7.965507 3.580353 5.776082 41 H 6.501101 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888832 43 H 7.270608 2.557632 4.499343 5.745425 5.019610 44 H 3.696758 2.323963 6.411781 3.345492 2.051406 45 H 3.625284 3.890268 6.706600 2.568939 2.057890 46 H 4.223617 4.805383 5.409375 2.567834 5.214087 47 H 3.538181 4.576884 6.401150 3.903555 5.931368 48 H 4.648467 3.724709 4.678646 3.272338 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688507 0.000000 9 N 9.807960 12.012797 7.606752 0.000000 10 C 1.318946 1.355915 6.152873 10.864173 0.000000 11 C 2.201330 1.318749 5.760659 11.720420 2.083028 12 C 2.440485 3.587388 3.289176 9.909702 3.468227 13 C 3.197770 4.419902 2.953631 9.960096 4.223816 14 C 4.643360 5.818187 2.463186 10.008023 5.714942 15 C 5.690639 6.889101 3.133010 10.287458 6.726472 16 C 4.972325 6.463629 1.301575 8.865604 6.189583 17 C 6.464703 8.097749 2.300820 7.744352 7.717019 18 C 5.742059 7.617908 1.376355 6.843681 7.046242 19 C 8.883545 11.096303 6.464995 1.159436 9.994131 20 C 6.221859 8.289710 2.455755 5.377742 7.517176 21 C 7.231129 9.255812 3.729672 4.819526 8.484315 22 C 7.973831 10.081032 4.867852 3.501387 9.183032 23 C 7.832033 10.037430 5.070809 2.586412 9.013114 24 C 6.911505 9.155936 4.228661 3.501482 8.109312 25 C 6.047855 8.245594 2.849226 4.820530 7.316927 26 C 3.619734 4.165593 4.409663 11.309559 4.257398 27 C 3.999061 4.543955 5.166954 11.523265 4.468964 28 C 4.960958 4.962657 6.509667 12.847503 5.122934 29 C 5.548117 5.067747 7.178358 13.907604 5.570633 30 C 5.277877 4.721655 6.658255 13.739233 5.396409 31 C 4.364539 4.257604 5.336226 12.502408 4.760040 32 H 2.094568 2.144718 6.883981 10.893638 1.077452 33 H 3.224338 2.147066 6.088773 12.467186 3.140598 34 H 3.498946 5.419214 1.960034 8.142844 4.746538 35 H 5.062979 5.866225 3.314876 10.914293 6.005422 36 H 7.352383 8.954747 3.340584 7.705766 8.583077 37 H 7.627532 9.513541 4.076030 5.620161 8.860630 38 H 8.843801 10.901000 5.825755 3.483337 10.020866 39 H 7.088590 9.347239 4.861746 3.484027 8.221137 40 H 5.504763 7.690484 2.492036 5.631846 6.768257 41 H 3.953478 4.920315 4.918824 10.748124 4.542343 42 H 6.459417 5.753520 8.246824 14.915404 6.336287 43 H 6.033157 5.189952 7.413492 14.629179 6.054690 44 H 3.283955 3.899514 3.763512 10.633282 4.107162 45 H 2.619188 4.195461 2.695978 8.930541 3.815038 46 H 5.622618 7.075328 2.924497 9.531895 6.711379 47 H 6.651654 7.841267 3.442856 10.486660 7.717980 48 H 5.879085 6.795461 4.132715 11.228078 6.760476 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867004 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477767 17 C 7.054004 4.644575 4.772096 3.903874 4.682841 18 C 6.703064 4.263567 4.238172 3.656466 4.325925 19 C 10.730320 8.835645 8.880666 8.881279 9.192117 20 C 7.544538 5.242686 5.249537 4.912654 5.438130 21 C 8.531861 6.310370 6.508822 6.131028 6.724965 22 C 9.485900 7.381381 7.567706 7.321290 7.829312 23 C 9.564046 7.548439 7.584622 7.508222 7.869325 24 C 8.698096 6.686290 6.540807 6.558143 6.809208 25 C 7.652287 5.486139 5.286629 5.199985 5.509011 26 C 3.290227 2.527701 1.516850 2.516212 3.004203 27 C 4.024043 3.636016 2.525888 3.554996 3.567797 28 C 4.604441 4.771119 3.793533 4.696151 4.571905 29 C 4.615524 5.106207 4.334308 5.072640 5.081040 30 C 3.981937 4.383947 3.832051 4.406895 4.702360 31 C 3.265969 3.081816 2.546878 3.134167 3.707932 32 H 3.123256 4.454303 5.118622 6.635642 7.563240 33 H 1.077240 2.824274 3.703220 4.709219 5.898721 34 H 4.706194 2.637007 1.919494 2.478742 3.008487 35 H 4.633976 2.753436 2.157452 1.089591 2.153817 36 H 7.918481 5.584723 5.821824 4.936868 5.688529 37 H 8.708494 6.490304 6.815700 6.306893 7.008867 38 H 10.312413 8.254323 8.534755 8.253613 8.805085 39 H 9.001204 7.130231 6.869227 7.025201 7.145077 40 H 7.109493 4.979100 4.551635 4.566327 4.737930 41 H 4.533124 3.895093 2.722533 3.780232 3.653967 42 H 5.438910 6.153212 5.413663 6.115909 6.037264 43 H 4.436856 5.042090 4.676264 5.095518 5.453602 44 H 2.638819 1.086271 2.183353 2.663774 4.134488 45 H 3.272223 1.087342 2.157241 2.846667 4.213364 46 H 6.184327 4.175262 2.772264 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818614 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257517 6.734458 27 C 4.827997 7.187676 6.529842 10.533346 7.362477 28 C 6.071486 8.466738 7.874486 11.876150 8.738685 29 C 6.522989 8.911739 8.507678 12.897963 9.517528 30 C 5.829318 8.135360 7.910536 12.681643 9.046932 31 C 4.500262 6.782292 6.560243 11.425893 7.714581 32 H 7.059789 8.502698 7.734103 10.106493 8.040395 33 H 5.473847 7.181852 7.017178 11.439858 8.010387 34 H 2.469331 4.213052 3.202400 7.087679 3.801854 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718319 2.721996 4.570514 2.155850 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756442 4.032819 2.677115 4.580161 2.144446 41 H 4.847722 7.102202 6.268086 9.800301 6.919752 42 H 7.580172 9.971501 9.579679 13.920240 10.585969 43 H 6.474829 8.685095 8.601759 13.554558 9.808969 44 H 3.044481 4.662473 4.599507 9.535000 5.743888 45 H 2.632088 3.930147 3.455485 7.854074 4.314703 46 H 2.745149 4.782147 4.140265 8.473062 5.014231 47 H 2.699052 4.526410 4.395796 9.382492 5.560953 48 H 3.427902 5.713559 5.374888 10.150478 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053638 8.999000 7.884251 6.673721 27 C 8.706279 9.618476 9.368538 8.137972 7.045781 28 C 10.083275 10.999947 10.732040 9.483123 8.411857 29 C 10.820290 11.833701 11.693542 10.504165 9.355612 30 C 10.279739 11.387015 11.407198 10.315786 9.085070 31 C 8.923798 10.050478 10.126112 9.084356 7.825467 32 H 8.968587 9.532315 9.245821 8.346870 7.705906 33 H 8.978017 10.028306 10.214284 9.379839 8.252099 34 H 5.148616 6.027085 5.843525 4.702639 3.516907 35 H 6.802564 8.064265 8.377794 7.511425 6.139609 36 H 2.909714 4.235068 5.267347 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086424 8.704383 7.417399 6.422618 42 H 11.894836 12.899581 12.733646 11.524860 10.396036 43 H 10.990782 12.148264 12.253188 11.211720 9.951172 44 H 6.708183 7.877792 8.206350 7.444973 6.197161 45 H 5.311061 6.356376 6.568020 5.796247 4.630519 46 H 6.362421 7.338235 7.212566 6.061864 4.842149 47 H 6.749061 7.894646 8.044981 7.085647 5.785047 48 H 7.780548 8.868215 8.852701 7.736789 6.467249 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137130 5.136041 5.710481 6.256673 6.252353 33 H 3.395646 4.310084 4.739983 4.451018 3.559703 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709832 3.938307 4.876802 4.950070 4.039189 36 H 7.234966 8.256363 9.528702 9.938640 9.113834 37 H 8.326462 9.154182 10.513570 11.136009 10.473278 38 H 10.034373 10.646041 12.028427 12.830134 12.335314 39 H 8.099983 8.171428 9.468230 10.583385 10.535059 40 H 5.844672 6.096441 7.444642 8.443671 8.269332 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198103 5.176686 5.237492 4.263848 45 H 3.443718 4.433328 5.668801 6.124723 5.451712 46 H 3.360036 3.611559 4.716418 5.485148 5.324306 47 H 3.995879 4.610889 5.522435 5.912918 5.448102 48 H 2.664136 3.038786 3.795159 4.214828 3.949799 31 32 33 34 35 31 C 0.000000 32 H 5.715428 0.000000 33 H 2.933258 4.152841 0.000000 34 H 4.416138 5.390214 5.247597 0.000000 35 H 2.804534 7.004067 4.398965 3.488093 0.000000 36 H 7.763944 9.350265 8.015660 5.249464 5.199872 37 H 9.099228 9.418018 9.050836 5.696300 6.829036 38 H 10.984219 10.354153 10.832764 7.057172 8.936681 39 H 9.376420 8.350445 9.752193 4.963179 8.037911 40 H 7.066492 7.169740 7.724090 2.689778 5.584948 41 H 3.358345 5.063939 5.009550 3.154515 4.414018 42 H 3.376745 6.940010 5.224813 6.904382 5.947382 43 H 2.129402 6.930894 3.786193 6.532395 4.530779 44 H 2.972307 5.153515 2.540643 3.533887 2.451022 45 H 4.130951 4.682945 3.704679 2.395971 3.255687 46 H 4.353304 7.438580 6.392961 2.552154 3.054041 47 H 4.500930 8.579366 6.691771 3.836273 2.508406 48 H 3.199530 7.594395 5.775800 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175457 8.844518 10.137683 7.346900 5.421266 42 H 10.993849 12.214003 13.900790 11.565356 9.465179 43 H 9.610828 11.099783 13.062898 11.484730 9.181671 44 H 5.522421 6.720085 8.685371 7.982325 5.776424 45 H 4.826693 5.504167 7.207131 6.317732 4.271505 46 H 5.799774 6.801712 8.358185 6.287594 3.971244 47 H 5.429597 6.936217 8.818137 7.500444 5.133905 48 H 6.718157 8.072202 9.856827 7.990615 5.625322 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715950 0.000000 45 H 4.478451 7.181605 6.118475 1.767023 0.000000 46 H 3.371164 6.436784 6.187896 4.651745 4.332315 47 H 4.719871 6.816328 6.074714 4.766474 4.906613 48 H 3.315584 5.103887 4.705182 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838483345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439952618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000012 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 0.000005894 0.000002330 2 9 0.000002957 0.000004415 0.000002089 3 9 -0.000002902 -0.000002571 -0.000001334 4 8 -0.000001111 -0.000001407 -0.000000674 5 7 0.000004933 -0.000001323 0.000000075 6 7 0.000004893 -0.000004098 -0.000001359 7 7 0.000007763 -0.000003533 -0.000000794 8 7 -0.000001506 0.000001279 0.000000348 9 7 -0.000003696 -0.000007616 -0.000003392 10 6 0.000006306 -0.000004534 -0.000000640 11 6 0.000006546 -0.000000709 0.000000674 12 6 0.000003184 0.000000587 0.000000567 13 6 0.000000317 0.000000760 0.000000361 14 6 -0.000001179 0.000003280 0.000001142 15 6 -0.000004192 0.000003491 0.000000910 16 6 -0.000000922 0.000003248 0.000001218 17 6 -0.000000272 0.000004165 0.000001585 18 6 -0.000001101 0.000001877 0.000000547 19 6 -0.000003351 -0.000005959 -0.000002836 20 6 -0.000001646 -0.000000207 -0.000000271 21 6 -0.000000846 0.000000010 -0.000000050 22 6 -0.000001292 -0.000001896 -0.000000929 23 6 -0.000002701 -0.000004066 -0.000001856 24 6 -0.000003549 -0.000004320 -0.000002010 25 6 -0.000002944 -0.000002425 -0.000001283 26 6 0.000000110 0.000000872 0.000000386 27 6 -0.000001293 -0.000000960 -0.000000565 28 6 -0.000001484 -0.000000805 -0.000000494 29 6 -0.000000106 0.000000988 0.000000376 30 6 0.000001417 0.000002760 0.000001204 31 6 0.000001425 0.000002696 0.000001187 32 1 0.000006790 -0.000006950 -0.000001960 33 1 0.000007038 0.000000908 0.000001179 34 1 -0.000001344 -0.000001234 -0.000000625 35 1 -0.000000172 0.000004924 0.000001893 36 1 0.000000165 0.000005062 0.000001996 37 1 0.000000204 0.000001703 0.000000691 38 1 -0.000000758 -0.000001664 -0.000000750 39 1 -0.000004562 -0.000005993 -0.000002877 40 1 -0.000003617 -0.000002587 -0.000001431 41 1 -0.000002410 -0.000002385 -0.000001208 42 1 -0.000000257 0.000001000 0.000000383 43 1 0.000002455 0.000004234 0.000001947 44 1 0.000004180 0.000002411 0.000001423 45 1 0.000003270 0.000000096 0.000000418 46 1 -0.000005250 0.000001809 0.000000104 47 1 -0.000005188 0.000005188 0.000001429 48 1 -0.000004409 0.000003586 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007763 RMS 0.000002883 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 0.000000045 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=-5.14D-12 R=-1.77D-01 Trust test=-1.77D-01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.66280017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 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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 0.000024 0.000004 NO Predicted change in Energy=-1.771498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902689 8.103412 6.707355 2 9 0 -1.696997 11.031341 3.033324 3 9 0 2.321684 9.168309 -0.073678 4 8 0 1.177106 8.315074 4.493227 5 7 0 1.079500 11.286945 4.980478 6 7 0 2.365779 11.070340 5.323343 7 7 0 2.157514 13.025857 4.211457 8 7 0 -0.480711 7.326350 6.511794 9 7 0 3.577540 4.015324 12.028169 10 6 0 2.968077 12.140450 4.841970 11 6 0 0.976234 12.449069 4.316304 12 6 0 0.046939 10.313910 5.241102 13 6 0 0.063437 9.133605 4.239868 14 6 0 -1.258352 8.319580 4.396126 15 6 0 -1.263080 7.089963 3.487259 16 6 0 -1.428189 7.895636 5.824557 17 6 0 -2.170585 7.374871 8.072481 18 6 0 -0.877308 7.027774 7.795506 19 6 0 2.820982 4.525310 11.312750 20 6 0 0.069020 6.385150 8.712402 21 6 0 -0.209774 6.269757 10.078397 22 6 0 0.686057 5.658928 10.933823 23 6 0 1.889904 5.153184 10.432337 24 6 0 2.181779 5.265531 9.070264 25 6 0 1.276003 5.876105 8.223182 26 6 0 0.193144 9.629451 2.812232 27 6 0 1.221574 9.170873 1.995444 28 6 0 1.318254 9.627109 0.694057 29 6 0 0.425110 10.532927 0.153633 30 6 0 -0.603142 11.000372 0.960316 31 6 0 -0.697117 10.542553 2.259210 32 1 0 4.028937 12.289694 4.956879 33 1 0 0.035994 12.825315 3.949106 34 1 0 0.990445 7.853028 5.328553 35 1 0 -2.085185 8.975598 4.125576 36 1 0 -2.727380 7.232333 8.982248 37 1 0 -1.128317 6.670763 10.482287 38 1 0 0.463870 5.576430 11.987646 39 1 0 3.111347 4.873623 8.683856 40 1 0 1.495445 5.957832 7.169235 41 1 0 1.937465 8.463528 2.382127 42 1 0 0.535751 10.864255 -0.867920 43 1 0 -1.327366 11.713825 0.596303 44 1 0 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6.243969 9.474007 4.990197 5.952130 18 C 2.538353 6.275254 8.760108 4.096682 5.467543 19 C 8.171468 11.458161 12.306806 7.973113 9.426035 20 C 3.975386 7.547041 9.487659 4.770104 6.243070 21 C 4.688071 8.632356 10.857002 6.107444 7.267956 22 C 6.059508 9.846809 11.668595 6.984090 8.201932 23 C 6.748947 10.107620 11.255399 6.765992 8.246366 24 C 6.284005 9.205113 9.942984 5.590916 7.361983 25 C 4.971931 7.896190 8.987210 4.457680 6.311175 26 C 5.204321 2.363643 3.615496 2.349790 2.869530 27 C 6.352253 3.613391 2.343398 2.640699 3.661745 28 C 7.503183 4.066421 1.344167 4.021822 4.602767 29 C 7.741321 3.611699 2.347519 4.931171 4.929016 30 C 6.834380 2.344107 3.602805 4.781377 4.367506 31 C 5.531722 1.355701 4.055130 3.669497 3.334035 32 H 8.284719 6.170076 6.161514 4.913809 3.115324 33 H 6.208072 2.657115 5.897530 4.684066 2.125844 34 H 4.137666 4.753114 5.717190 0.972676 3.452662 35 H 2.845102 2.360038 6.090268 3.348731 4.011036 36 H 2.442264 7.133291 10.547551 6.047201 6.851743 37 H 4.410328 8.650150 11.382823 6.624770 7.513555 38 H 6.752840 10.705386 12.721188 8.010942 9.060320 39 H 7.106808 9.641897 9.785821 5.757277 7.679460 40 H 4.915326 7.282716 7.965528 3.580356 5.776082 41 H 6.501106 4.497448 2.583663 2.248762 3.931821 42 H 8.765268 4.498088 2.587781 5.970893 5.888811 43 H 7.270604 2.557632 4.499343 5.745425 5.019584 44 H 3.696750 2.323969 6.411787 3.345492 2.051405 45 H 3.625311 3.890270 6.706592 2.568935 2.057891 46 H 4.223609 4.805388 5.409390 2.567832 5.214091 47 H 3.538173 4.576885 6.401155 3.903553 5.931368 48 H 4.648463 3.724718 4.678648 3.272329 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688510 0.000000 9 N 9.807972 12.012792 7.606752 0.000000 10 C 1.318946 1.355915 6.152887 10.864188 0.000000 11 C 2.201330 1.318749 5.760653 11.720397 2.083028 12 C 2.440485 3.587388 3.289163 9.909673 3.468228 13 C 3.197755 4.419909 2.953628 9.960088 4.223811 14 C 4.643354 5.818185 2.463186 10.008025 5.714939 15 C 5.690626 6.889104 3.133016 10.287475 6.726466 16 C 4.972338 6.463630 1.301575 8.865604 6.189594 17 C 6.464739 8.097752 2.300820 7.744351 7.717045 18 C 5.742086 7.617910 1.376355 6.843681 7.046263 19 C 8.883559 11.096299 6.464996 1.159436 9.994147 20 C 6.221883 8.289710 2.455755 5.377741 7.517197 21 C 7.231155 9.255805 3.729671 4.819526 8.484335 22 C 7.973853 10.081024 4.867852 3.501386 9.183051 23 C 7.832050 10.037427 5.070810 2.586411 9.013132 24 C 6.911518 9.155941 4.228663 3.501481 8.109331 25 C 6.047872 8.245601 2.849228 4.820530 7.316947 26 C 3.619693 4.165591 4.409662 11.309556 4.257370 27 C 3.999012 4.543963 5.166959 11.523274 4.468935 28 C 4.960898 4.962655 6.509672 12.847513 5.122888 29 C 5.548054 5.067726 7.178361 13.907608 5.570576 30 C 5.277820 4.721622 6.658254 13.739227 5.396352 31 C 4.364493 4.257579 5.336223 12.502399 4.759997 32 H 2.094568 2.144718 6.884001 10.893673 1.077452 33 H 3.224338 2.147066 6.088758 12.467146 3.140598 34 H 3.498952 5.419235 1.960038 8.142843 4.746554 35 H 5.062970 5.866213 3.314875 10.914291 6.005411 36 H 7.352425 8.954750 3.340584 7.705764 8.583108 37 H 7.627562 9.513528 4.076028 5.620160 8.860649 38 H 8.843825 10.900987 5.825754 3.483337 10.020883 39 H 7.088598 9.347249 4.861748 3.484027 8.221155 40 H 5.504775 7.690498 2.492040 5.631846 6.768277 41 H 3.953438 4.920336 4.918832 10.748139 4.542328 42 H 6.459351 5.753495 8.246827 14.915410 6.336224 43 H 6.033100 5.189908 7.413488 14.629169 6.054629 44 H 3.283958 3.899510 3.763485 10.633238 4.107162 45 H 2.619200 4.195460 2.695967 8.930501 3.815045 46 H 5.622609 7.075343 2.924504 9.531915 6.711383 47 H 6.651646 7.841267 3.442867 10.486687 7.717976 48 H 5.879058 6.795460 4.132720 11.228094 6.760459 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439672 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867015 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892139 2.503747 1.499663 2.477768 17 C 7.053993 4.644574 4.772097 3.903873 4.682840 18 C 6.703052 4.263555 4.238170 3.656466 4.325930 19 C 10.730298 8.835616 8.880658 8.881280 9.192133 20 C 7.544523 5.242668 5.249532 4.912654 5.438140 21 C 8.531836 6.310348 6.508815 6.131027 6.724974 22 C 9.485872 7.381355 7.567699 7.321289 7.829323 23 C 9.564025 7.548413 7.584616 7.508223 7.869340 24 C 8.698085 6.686266 6.540802 6.558146 6.809224 25 C 7.652281 5.486120 5.286625 5.199989 5.509025 26 C 3.290244 2.527700 1.516850 2.516212 3.004206 27 C 4.024072 3.636014 2.525889 3.554998 3.567801 28 C 4.604466 4.771117 3.793533 4.696152 4.571911 29 C 4.615535 5.106204 4.334308 5.072642 5.081048 30 C 3.981935 4.383943 3.832050 4.406896 4.702368 31 C 3.265967 3.081813 2.546877 3.134167 3.707938 32 H 3.123256 4.454303 5.118613 6.635637 7.563229 33 H 1.077240 2.824274 3.703244 4.709225 5.898742 34 H 4.706213 2.637004 1.919493 2.478745 3.008488 35 H 4.633968 2.753439 2.157453 1.089591 2.153816 36 H 7.918467 5.584723 5.821826 4.936868 5.688527 37 H 8.708462 6.490283 6.815692 6.306890 7.008873 38 H 10.312380 8.254297 8.534747 8.253612 8.805096 39 H 9.001199 7.130208 6.869223 7.025206 7.145095 40 H 7.109498 4.979085 4.551634 4.566332 4.737945 41 H 4.533160 3.895092 2.722534 3.780234 3.653969 42 H 5.438919 6.153208 5.413662 6.115911 6.037273 43 H 4.436842 5.042086 4.676263 5.095519 5.453610 44 H 2.638812 1.086271 2.183352 2.663767 4.134484 45 H 3.272217 1.087342 2.157241 2.846675 4.213368 46 H 6.184347 4.175262 2.772266 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818627 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014922 2.496354 3.708396 1.398922 22 C 5.964687 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938416 3.753468 2.446478 2.417718 25 C 4.140599 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191976 5.722553 10.257514 6.734456 27 C 4.828000 7.187680 6.529847 10.533354 7.362483 28 C 6.071489 8.466741 7.874491 11.876160 8.738692 29 C 6.522990 8.911739 8.507679 12.897967 9.517530 30 C 5.829317 8.135356 7.910532 12.681637 9.046928 31 C 4.500260 6.782288 6.560237 11.425884 7.714574 32 H 7.059804 8.502737 7.734136 10.106528 8.040431 33 H 5.473836 7.181820 7.017150 11.439820 8.010355 34 H 2.469337 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718319 2.721995 4.570514 2.155849 38 H 6.851443 5.050076 4.634566 2.667642 3.396640 39 H 6.157559 5.876123 4.619405 2.667718 3.397246 40 H 3.756445 4.032819 2.677116 4.580161 2.144447 41 H 4.847727 7.102210 6.268095 9.800316 6.919763 42 H 7.580173 9.971501 9.579681 13.920245 10.585972 43 H 6.474826 8.685089 8.601753 13.554548 9.808962 44 H 3.044465 4.662452 4.599478 9.534957 5.743852 45 H 2.632098 3.930159 3.455478 7.854037 4.314682 46 H 2.745148 4.782144 4.140270 8.473081 5.014241 47 H 2.699054 4.526411 4.395806 9.382518 5.560969 48 H 3.427902 5.713558 5.374891 10.150492 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015425 9.053633 8.998998 7.884252 6.673722 27 C 8.706282 9.618480 9.368546 8.137983 7.045791 28 C 10.083279 10.999952 10.732049 9.483136 8.411868 29 C 10.820287 11.833700 11.693545 10.504173 9.355620 30 C 10.279730 11.387006 11.407193 10.315786 9.085071 31 C 8.923787 10.050466 10.126104 9.084352 7.825465 32 H 8.968626 9.532354 9.245857 8.346904 7.705939 33 H 8.977969 10.028257 10.214247 9.379818 8.252082 34 H 5.148620 6.027087 5.843526 4.702640 3.516908 35 H 6.802560 8.064262 8.377793 7.511426 6.139610 36 H 2.909713 4.235067 5.267345 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285882 9.086436 8.704397 7.417415 6.422633 42 H 11.894834 12.899580 12.733651 11.524870 10.396045 43 H 10.990768 12.148250 12.253179 11.211717 9.951170 44 H 6.708142 7.877748 8.206308 7.444937 6.197129 45 H 5.311039 6.356347 6.567986 5.796214 4.630491 46 H 6.362431 7.338249 7.212584 6.061883 4.842165 47 H 6.749078 7.894667 8.045004 7.085671 5.785069 48 H 7.780555 8.868225 8.852714 7.736803 6.467261 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137091 5.135994 5.710412 6.256594 6.252280 33 H 3.395692 4.310144 4.740048 4.451075 3.559743 34 H 3.181704 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234966 8.256367 9.528704 9.938639 9.113830 37 H 8.326455 9.154182 10.513569 11.136002 10.473264 38 H 10.034366 10.646044 12.028430 12.830130 12.335302 39 H 8.099986 8.171441 9.468246 10.583397 10.535062 40 H 5.844678 6.096455 7.444657 8.443683 8.269338 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176692 5.237499 4.263855 45 H 3.443715 4.433323 5.668794 6.124717 5.451709 46 H 3.360044 3.611571 4.716432 5.485163 5.324319 47 H 3.995880 4.610891 5.522440 5.912924 5.448107 48 H 2.664138 3.038785 3.795163 4.214837 3.949810 31 32 33 34 35 31 C 0.000000 32 H 5.715374 0.000000 33 H 2.933292 4.152841 0.000000 34 H 4.416138 5.390230 5.247617 0.000000 35 H 2.804532 7.004054 4.398961 3.488096 0.000000 36 H 7.763940 9.350311 8.015622 5.249473 5.199871 37 H 9.099214 9.418057 9.050778 5.696304 6.829030 38 H 10.984204 10.354193 10.832706 7.057174 8.936676 39 H 9.376419 8.350475 9.752181 4.963178 8.037914 40 H 7.066495 7.169769 7.724089 2.689778 5.584952 41 H 3.358345 5.063906 5.009611 3.154518 4.414017 42 H 3.376745 6.939921 5.224869 6.904384 5.947380 43 H 2.129402 6.930817 3.786218 6.532395 4.530777 44 H 2.972314 5.153517 2.540632 3.533879 2.451020 45 H 4.130950 4.682954 3.704669 2.395963 3.255701 46 H 4.353314 7.438578 6.392990 2.552155 3.054041 47 H 4.500933 8.579358 6.691781 3.836277 2.508404 48 H 3.199538 7.594368 5.775831 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175465 8.844526 10.137693 7.346918 5.421283 42 H 10.993848 12.213997 13.900786 11.565370 9.465193 43 H 9.610821 11.099765 13.062881 11.484731 9.181675 44 H 5.522402 6.720043 8.685325 7.982292 5.776399 45 H 4.826707 5.504150 7.207102 6.317697 4.271480 46 H 5.799770 6.801719 8.358198 6.287615 3.971261 47 H 5.429598 6.936230 8.818157 7.500470 5.133926 48 H 6.718157 8.072207 9.856837 7.990631 5.625335 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246963 4.715957 0.000000 45 H 4.478445 7.181599 6.118473 1.767023 0.000000 46 H 3.371174 6.436800 6.187909 4.651740 4.332315 47 H 4.719873 6.816334 6.074719 4.766468 4.906622 48 H 3.315579 5.103897 4.705195 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6845063728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6446532855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000029 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2600 45. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 0.000005874 0.000002337 2 9 0.000002961 0.000004389 0.000002061 3 9 -0.000002928 -0.000002567 -0.000001301 4 8 -0.000001077 -0.000001407 -0.000000699 5 7 0.000004820 -0.000001315 0.000000044 6 7 0.000004650 -0.000003587 -0.000000472 7 7 0.000007584 -0.000002875 0.000000148 8 7 -0.000001398 0.000001368 0.000000341 9 7 -0.000003632 -0.000007676 -0.000003358 10 6 0.000006532 -0.000005199 -0.000001852 11 6 0.000006705 -0.000001229 0.000000022 12 6 0.000003334 0.000000667 0.000000666 13 6 0.000000103 0.000000777 0.000000363 14 6 -0.000001140 0.000003240 0.000001092 15 6 -0.000004206 0.000003436 0.000000818 16 6 -0.000000987 0.000003377 0.000001136 17 6 -0.000000190 0.000004265 0.000001658 18 6 -0.000001173 0.000001705 0.000000616 19 6 -0.000003349 -0.000005946 -0.000002797 20 6 -0.000001661 -0.000000213 -0.000000299 21 6 -0.000000857 0.000000047 -0.000000094 22 6 -0.000001387 -0.000001895 -0.000000852 23 6 -0.000002664 -0.000004091 -0.000001873 24 6 -0.000003487 -0.000004312 -0.000002077 25 6 -0.000003034 -0.000002377 -0.000001277 26 6 0.000000178 0.000000781 0.000000329 27 6 -0.000001391 -0.000000900 -0.000000509 28 6 -0.000001409 -0.000000822 -0.000000580 29 6 -0.000000135 0.000000950 0.000000432 30 6 0.000001318 0.000002792 0.000001261 31 6 0.000001484 0.000002680 0.000001172 32 1 0.000006798 -0.000006938 -0.000001879 33 1 0.000007097 0.000000913 0.000001154 34 1 -0.000001431 -0.000001204 -0.000000637 35 1 -0.000000087 0.000004887 0.000001910 36 1 0.000000158 0.000005057 0.000001986 37 1 0.000000212 0.000001669 0.000000666 38 1 -0.000000751 -0.000001683 -0.000000764 39 1 -0.000004566 -0.000005994 -0.000002863 40 1 -0.000003622 -0.000002581 -0.000001442 41 1 -0.000002398 -0.000002392 -0.000001190 42 1 -0.000000249 0.000001004 0.000000353 43 1 0.000002464 0.000004231 0.000001927 44 1 0.000004272 0.000002439 0.000001457 45 1 0.000003219 0.000000057 0.000000404 46 1 -0.000005238 0.000001806 0.000000102 47 1 -0.000005191 0.000005208 0.000001447 48 1 -0.000004413 0.000003587 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007676 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000051 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= 8.09D-11 DEPred=-1.77D-11 R=-4.57D+00 Trust test=-4.57D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.23270284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02856 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.867656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103429 6.707367 2 9 0 -1.697010 11.031336 3.033304 3 9 0 2.321687 9.168293 -0.073670 4 8 0 1.177105 8.315098 4.493240 5 7 0 1.079494 11.286959 4.980481 6 7 0 2.365761 11.070363 5.323396 7 7 0 2.157535 13.025850 4.211449 8 7 0 -0.480709 7.326359 6.511799 9 7 0 3.577543 4.015293 12.028148 10 6 0 2.968077 12.140457 4.842009 11 6 0 0.976252 12.449064 4.316270 12 6 0 0.046924 10.313932 5.241096 13 6 0 0.063431 9.133619 4.239872 14 6 0 -1.258354 8.319589 4.396132 15 6 0 -1.263075 7.089968 3.487270 16 6 0 -1.428187 7.895649 5.824565 17 6 0 -2.170579 7.374885 8.072490 18 6 0 -0.877305 7.027782 7.795511 19 6 0 2.820984 4.525287 11.312734 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209772 6.269742 10.078395 22 6 0 0.686058 5.658905 10.933817 23 6 0 1.889907 5.153169 10.432327 24 6 0 2.181783 5.265531 9.070255 25 6 0 1.276008 5.876114 8.223179 26 6 0 0.193139 9.629454 2.812231 27 6 0 1.221573 9.170873 1.995450 28 6 0 1.318253 9.627096 0.694058 29 6 0 0.425105 10.532903 0.153623 30 6 0 -0.603150 11.000352 0.960300 31 6 0 -0.697126 10.542546 2.259198 32 1 0 4.028933 12.289703 4.956950 33 1 0 0.036024 12.825301 3.949032 34 1 0 0.990441 7.853052 5.328565 35 1 0 -2.085189 8.975602 4.125579 36 1 0 -2.727372 7.232347 8.982258 37 1 0 -1.128317 6.670741 10.482289 38 1 0 0.463870 5.576395 11.987639 39 1 0 3.111353 4.873629 8.683844 40 1 0 1.495451 5.957851 7.169234 41 1 0 1.937467 8.463536 2.382141 42 1 0 0.535747 10.864221 -0.867934 43 1 0 -1.327378 11.713796 0.596277 44 1 0 -0.907539 10.831633 5.209922 45 1 0 0.199393 9.921316 6.243553 46 1 0 -0.412929 6.452170 3.721837 47 1 0 -2.178826 6.518873 3.627770 48 1 0 -1.198179 7.387802 2.442303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850260 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646702 4.215436 4.784838 0.000000 5 N 5.382820 3.400855 5.619273 3.013120 0.000000 6 N 6.202789 4.663920 5.722598 3.113446 1.348698 7 N 7.487700 4.497069 5.768009 4.819941 2.185708 8 N 2.551088 5.225530 7.390166 2.792943 4.523884 9 N 9.328286 12.567935 13.213046 9.001404 10.430101 10 C 7.364984 5.124900 5.780611 4.238229 2.077108 11 C 6.296669 3.286683 5.643157 4.142624 1.342506 12 C 3.966921 2.903501 5.893537 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066479 5.789311 2.437398 3.822602 15 C 3.752925 3.991086 5.463538 2.909880 5.033095 16 C 1.731084 4.206654 7.104249 2.955657 4.301387 17 C 1.711817 6.243981 9.474001 4.990192 5.952128 18 C 2.538353 6.275267 8.760100 4.096678 5.467545 19 C 8.171468 11.458181 12.306787 7.973112 9.426051 20 C 3.975386 7.547057 9.487646 4.770101 6.243077 21 C 4.688072 8.632378 10.856994 6.107444 7.267972 22 C 6.059509 9.846833 11.668584 6.984090 8.201951 23 C 6.748947 10.107638 11.255382 6.765991 8.246380 24 C 6.284005 9.205125 9.942962 5.590913 7.361990 25 C 4.971930 7.896199 8.987190 4.457675 6.311178 26 C 5.204321 2.363644 3.615496 2.349790 2.869539 27 C 6.352251 3.613391 2.343398 2.640698 3.661751 28 C 7.503183 4.066421 1.344167 4.021821 4.602778 29 C 7.741323 3.611699 2.347519 4.931170 4.929034 30 C 6.834384 2.344107 3.602805 4.781377 4.367527 31 C 5.531725 1.355701 4.055129 3.669497 3.334053 32 H 8.284695 6.170116 6.161576 4.913801 3.115324 33 H 6.208099 2.657117 5.897464 4.684032 2.125844 34 H 4.137657 4.753115 5.717186 0.972676 3.452654 35 H 2.845103 2.360040 6.090269 3.348731 4.011041 36 H 2.442263 7.133303 10.547546 6.047195 6.851740 37 H 4.410330 8.650178 11.382819 6.624771 7.513574 38 H 6.752841 10.705414 12.721178 8.010943 9.060342 39 H 7.106808 9.641904 9.785794 5.757273 7.679463 40 H 4.915325 7.282717 7.965504 3.580349 5.776076 41 H 6.501101 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498087 2.587781 5.970892 5.888830 43 H 7.270609 2.557632 4.499343 5.745425 5.019608 44 H 3.696761 2.323964 6.411781 3.345492 2.051406 45 H 3.625289 3.890268 6.706599 2.568939 2.057890 46 H 4.223615 4.805383 5.409374 2.567834 5.214087 47 H 3.538178 4.576884 6.401149 3.903555 5.931368 48 H 4.648465 3.724709 4.678646 3.272338 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688507 0.000000 9 N 9.807963 12.012799 7.606752 0.000000 10 C 1.318946 1.355915 6.152874 10.864177 0.000000 11 C 2.201330 1.318749 5.760659 11.720421 2.083028 12 C 2.440485 3.587388 3.289175 9.909702 3.468227 13 C 3.197769 4.419902 2.953630 9.960095 4.223815 14 C 4.643359 5.818186 2.463186 10.008023 5.714941 15 C 5.690638 6.889100 3.133011 10.287459 6.726471 16 C 4.972326 6.463630 1.301575 8.865604 6.189584 17 C 6.464709 8.097753 2.300820 7.744352 7.717025 18 C 5.742063 7.617911 1.376355 6.843681 7.046246 19 C 8.883548 11.096305 6.464995 1.159436 9.994135 20 C 6.221863 8.289713 2.455755 5.377742 7.517180 21 C 7.231138 9.255819 3.729672 4.819526 8.484324 22 C 7.973839 10.081039 4.867852 3.501386 9.183041 23 C 7.832037 10.037432 5.070809 2.586411 9.013118 24 C 6.911504 9.155934 4.228661 3.501481 8.109311 25 C 6.047854 8.245592 2.849226 4.820530 7.316926 26 C 3.619731 4.165593 4.409662 11.309559 4.257395 27 C 3.999057 4.543955 5.166954 11.523265 4.468960 28 C 4.960953 4.962656 6.509667 12.847502 5.122928 29 C 5.548112 5.067745 7.178358 13.907604 5.570628 30 C 5.277873 4.721652 6.658255 13.739233 5.396404 31 C 4.364536 4.257602 5.336226 12.502408 4.760036 32 H 2.094568 2.144718 6.883982 10.893643 1.077452 33 H 3.224338 2.147066 6.088772 12.467186 3.140598 34 H 3.498947 5.419216 1.960033 8.142844 4.746538 35 H 5.062978 5.866224 3.314876 10.914293 6.005421 36 H 7.352391 8.954753 3.340584 7.705766 8.583085 37 H 7.627545 9.513552 4.076030 5.620161 8.860643 38 H 8.843812 10.901009 5.825755 3.483337 10.020878 39 H 7.088585 9.347234 4.861746 3.484027 8.221132 40 H 5.504756 7.690477 2.492036 5.631846 6.768250 41 H 3.953475 4.920315 4.918823 10.748124 4.542340 42 H 6.459412 5.753517 8.246824 14.915404 6.336281 43 H 6.033153 5.189949 7.413492 14.629179 6.054685 44 H 3.283955 3.899514 3.763511 10.633281 4.107162 45 H 2.619189 4.195461 2.695977 8.930540 3.815039 46 H 5.622617 7.075328 2.924498 9.531896 6.711378 47 H 6.651653 7.841266 3.442857 10.486660 7.717979 48 H 5.879083 6.795460 4.132716 11.228079 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439659 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867004 3.896915 2.550008 1.529059 0.000000 16 C 5.365620 2.892141 2.503747 1.499663 2.477768 17 C 7.054008 4.644578 4.772097 3.903874 4.682839 18 C 6.703066 4.263568 4.238172 3.656466 4.325925 19 C 10.730321 8.835644 8.880665 8.881279 9.192117 20 C 7.544540 5.242687 5.249537 4.912654 5.438130 21 C 8.531867 6.310374 6.508824 6.131028 6.724965 22 C 9.485905 7.381384 7.567708 7.321290 7.829311 23 C 9.564047 7.548439 7.584622 7.508222 7.869326 24 C 8.698093 6.686287 6.540805 6.558143 6.809210 25 C 7.652285 5.486137 5.286627 5.199985 5.509012 26 C 3.290227 2.527702 1.516850 2.516212 3.004202 27 C 4.024044 3.636016 2.525889 3.554996 3.567796 28 C 4.604442 4.771119 3.793533 4.696150 4.571904 29 C 4.615524 5.106207 4.334308 5.072640 5.081039 30 C 3.981936 4.383947 3.832051 4.406895 4.702359 31 C 3.265969 3.081816 2.546878 3.134167 3.707931 32 H 3.123256 4.454303 5.118621 6.635641 7.563238 33 H 1.077240 2.824274 3.703222 4.709220 5.898723 34 H 4.706195 2.637007 1.919493 2.478742 3.008488 35 H 4.633975 2.753436 2.157452 1.089591 2.153817 36 H 7.918486 5.584727 5.821825 4.936868 5.688527 37 H 8.708503 6.490311 6.815703 6.306894 7.008866 38 H 10.312420 8.254328 8.534758 8.253613 8.805084 39 H 9.001198 7.130227 6.869224 7.025201 7.145079 40 H 7.109487 4.979094 4.551631 4.566326 4.737933 41 H 4.533125 3.895093 2.722533 3.780232 3.653967 42 H 5.438910 6.153212 5.413662 6.115909 6.037263 43 H 4.436854 5.042090 4.676264 5.095519 5.453601 44 H 2.638819 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846668 4.213364 46 H 6.184328 4.175263 2.772264 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818614 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714147 3.014923 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763893 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761381 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257517 6.734458 27 C 4.827997 7.187676 6.529842 10.533346 7.362477 28 C 6.071486 8.466738 7.874487 11.876150 8.738685 29 C 6.522989 8.911740 8.507679 12.897963 9.517528 30 C 5.829318 8.135361 7.910537 12.681643 9.046933 31 C 4.500262 6.782293 6.560243 11.425893 7.714581 32 H 7.059790 8.502704 7.734107 10.106498 8.040400 33 H 5.473848 7.181855 7.017179 11.439858 8.010388 34 H 2.469330 4.213053 3.202400 7.087679 3.801854 35 H 2.117664 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718319 2.721996 4.570514 2.155850 38 H 6.851445 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756442 4.032819 2.677115 4.580161 2.144446 41 H 4.847722 7.102202 6.268086 9.800301 6.919752 42 H 7.580171 9.971502 9.579679 13.920240 10.585969 43 H 6.474829 8.685097 8.601760 13.554558 9.808970 44 H 3.044481 4.662475 4.599507 9.534999 5.743888 45 H 2.632090 3.930151 3.455487 7.854073 4.314704 46 H 2.745149 4.782146 4.140265 8.473063 5.014231 47 H 2.699051 4.526407 4.395795 9.382492 5.560953 48 H 3.427902 5.713557 5.374887 10.150479 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.999000 7.884250 6.673719 27 C 8.706280 9.618477 9.368538 8.137971 7.045780 28 C 10.083276 10.999948 10.732040 9.483122 8.411855 29 C 10.820291 11.833703 11.693542 10.504163 9.355611 30 C 10.279741 11.387017 11.407198 10.315784 9.085068 31 C 8.923800 10.050480 10.126112 9.084355 7.825466 32 H 8.968598 9.532326 9.245826 8.346870 7.705905 33 H 8.978021 10.028310 10.214284 9.379836 8.252096 34 H 5.148618 6.027087 5.843525 4.702638 3.516905 35 H 6.802565 8.064266 8.377795 7.511425 6.139609 36 H 2.909714 4.235068 5.267347 5.289226 4.294488 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704382 7.417398 6.422616 42 H 11.894837 12.899582 12.733646 11.524859 10.396034 43 H 10.990784 12.148266 12.253188 11.211719 9.951170 44 H 6.708186 7.877794 8.206349 7.444970 6.197158 45 H 5.311066 6.356380 6.568020 5.796244 4.630516 46 H 6.362420 7.338235 7.212567 6.061866 4.842151 47 H 6.749059 7.894645 8.044981 7.085649 5.785050 48 H 7.780547 8.868215 8.852702 7.736791 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137126 5.136036 5.710474 6.256666 6.252347 33 H 3.395649 4.310088 4.739987 4.451021 3.559705 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039189 36 H 7.234967 8.256364 9.528702 9.938641 9.113836 37 H 8.326465 9.154184 10.513572 11.136012 10.473281 38 H 10.034375 10.646043 12.028429 12.830136 12.335317 39 H 8.099981 8.171425 9.468227 10.583382 10.535056 40 H 5.844669 6.096438 7.444639 8.443668 8.269329 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433328 5.668801 6.124722 5.451712 46 H 3.360035 3.611559 4.716417 5.485147 5.324305 47 H 3.995878 4.610888 5.522435 5.912918 5.448102 48 H 2.664136 3.038786 3.795158 4.214827 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715423 0.000000 33 H 2.933260 4.152841 0.000000 34 H 4.416138 5.390215 5.247598 0.000000 35 H 2.804534 7.004066 4.398965 3.488093 0.000000 36 H 7.763946 9.350274 8.015663 5.249465 5.199872 37 H 9.099232 9.418033 9.050842 5.696303 6.829037 38 H 10.984221 10.354167 10.832769 7.057174 8.936682 39 H 9.376418 8.350440 9.752188 4.963177 8.037911 40 H 7.066489 7.169733 7.724085 2.689773 5.584947 41 H 3.358345 5.063934 5.009554 3.154515 4.414018 42 H 3.376744 6.940002 5.224817 6.904381 5.947382 43 H 2.129402 6.930888 3.786195 6.532395 4.530779 44 H 2.972308 5.153515 2.540643 3.533886 2.451022 45 H 4.130951 4.682946 3.704679 2.395971 3.255688 46 H 4.353304 7.438578 6.392963 2.552154 3.054041 47 H 4.500930 8.579364 6.691772 3.836273 2.508406 48 H 3.199529 7.594392 5.775801 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263287 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175457 8.844521 10.137685 7.346897 5.421262 42 H 10.993850 12.214006 13.900792 11.565354 9.465176 43 H 9.610830 11.099787 13.062901 11.484727 9.181668 44 H 5.522425 6.720091 8.685375 7.982320 5.776419 45 H 4.826698 5.504175 7.207136 6.317727 4.271499 46 H 5.799772 6.801711 8.358184 6.287597 3.971248 47 H 5.429594 6.936214 8.818135 7.500447 5.133909 48 H 6.718156 8.072201 9.856827 7.990617 5.625324 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478451 7.181604 6.118475 1.767023 0.000000 46 H 3.371163 6.436783 6.187896 4.651745 4.332316 47 H 4.719871 6.816327 6.074714 4.766474 4.906614 48 H 3.315584 5.103886 4.705181 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838380311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439849571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000031 0.000005 -0.000003 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2919 2767. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2473 545. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000115 0.000005921 0.000002297 2 9 0.000002976 0.000004423 0.000002074 3 9 -0.000002884 -0.000002573 -0.000001365 4 8 -0.000001163 -0.000001369 -0.000000621 5 7 0.000005040 -0.000001206 0.000000049 6 7 0.000004923 -0.000004167 -0.000001487 7 7 0.000007589 -0.000003555 -0.000001031 8 7 -0.000001567 0.000001256 0.000000363 9 7 -0.000003754 -0.000007568 -0.000003441 10 6 0.000006294 -0.000004612 -0.000000321 11 6 0.000006555 -0.000000652 0.000000761 12 6 0.000003200 0.000000517 0.000000559 13 6 0.000000394 0.000000746 0.000000283 14 6 -0.000001205 0.000003312 0.000001197 15 6 -0.000004205 0.000003511 0.000000932 16 6 -0.000000942 0.000003190 0.000001217 17 6 -0.000000290 0.000004142 0.000001561 18 6 -0.000001036 0.000001884 0.000000539 19 6 -0.000003194 -0.000006078 -0.000002692 20 6 -0.000001655 -0.000000188 -0.000000238 21 6 -0.000000855 0.000000007 -0.000000074 22 6 -0.000001367 -0.000001849 -0.000000942 23 6 -0.000002743 -0.000004035 -0.000001916 24 6 -0.000003560 -0.000004310 -0.000002086 25 6 -0.000002915 -0.000002434 -0.000001284 26 6 0.000000136 0.000000898 0.000000344 27 6 -0.000001310 -0.000000964 -0.000000524 28 6 -0.000001447 -0.000000871 -0.000000412 29 6 -0.000000125 0.000001041 0.000000321 30 6 0.000001388 0.000002774 0.000001223 31 6 0.000001415 0.000002671 0.000001226 32 1 0.000006833 -0.000006920 -0.000001974 33 1 0.000007080 0.000000880 0.000001193 34 1 -0.000001320 -0.000001239 -0.000000636 35 1 -0.000000176 0.000004920 0.000001892 36 1 0.000000165 0.000005067 0.000002024 37 1 0.000000210 0.000001707 0.000000697 38 1 -0.000000760 -0.000001671 -0.000000719 39 1 -0.000004549 -0.000005994 -0.000002877 40 1 -0.000003614 -0.000002586 -0.000001418 41 1 -0.000002434 -0.000002356 -0.000001228 42 1 -0.000000258 0.000001005 0.000000361 43 1 0.000002453 0.000004232 0.000001948 44 1 0.000004123 0.000002409 0.000001407 45 1 0.000003280 0.000000113 0.000000411 46 1 -0.000005245 0.000001804 0.000000106 47 1 -0.000005184 0.000005183 0.000001425 48 1 -0.000004411 0.000003584 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007589 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000057 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= -9.05D-11 DEPred=-1.87D-11 R= 4.85D+00 Trust test= 4.85D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.95104068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 -0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00000 0.00000 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 -0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07601 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34613 0.00000 0.00000 0.00003 0.00003 -1.34610 D15 2.79843 0.00000 0.00000 0.00003 0.00003 2.79846 D16 0.75154 0.00000 0.00000 0.00003 0.00003 0.75157 D17 1.70918 0.00000 0.00000 0.00003 0.00003 1.70921 D18 -0.42944 0.00000 0.00000 0.00003 0.00003 -0.42941 D19 -2.47633 0.00000 0.00000 0.00003 0.00003 -2.47630 D20 -0.00289 -0.00000 0.00000 -0.00001 -0.00001 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00178 0.00000 0.00000 0.00001 0.00001 -0.00176 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00001 -0.00001 0.00586 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D26 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13828 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000023 0.000004 NO Predicted change in Energy=-2.027136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902689 8.103412 6.707355 2 9 0 -1.696997 11.031341 3.033325 3 9 0 2.321682 9.168309 -0.073679 4 8 0 1.177106 8.315074 4.493227 5 7 0 1.079501 11.286945 4.980478 6 7 0 2.365780 11.070339 5.323342 7 7 0 2.157516 13.025855 4.211456 8 7 0 -0.480711 7.326350 6.511795 9 7 0 3.577541 4.015326 12.028170 10 6 0 2.968078 12.140449 4.841970 11 6 0 0.976236 12.449068 4.316304 12 6 0 0.046940 10.313910 5.241102 13 6 0 0.063437 9.133605 4.239868 14 6 0 -1.258352 8.319581 4.396126 15 6 0 -1.263081 7.089963 3.487259 16 6 0 -1.428189 7.895636 5.824558 17 6 0 -2.170585 7.374871 8.072480 18 6 0 -0.877309 7.027773 7.795506 19 6 0 2.820982 4.525312 11.312751 20 6 0 0.069020 6.385150 8.712402 21 6 0 -0.209776 6.269753 10.078396 22 6 0 0.686055 5.658924 10.933823 23 6 0 1.889904 5.153185 10.432337 24 6 0 2.181781 5.265535 9.070265 25 6 0 1.276005 5.876110 8.223183 26 6 0 0.193144 9.629451 2.812232 27 6 0 1.221573 9.170872 1.995443 28 6 0 1.318253 9.627109 0.694056 29 6 0 0.425109 10.532927 0.153633 30 6 0 -0.603142 11.000373 0.960317 31 6 0 -0.697117 10.542554 2.259211 32 1 0 4.028939 12.289693 4.956879 33 1 0 0.035996 12.825314 3.949106 34 1 0 0.990445 7.853028 5.328552 35 1 0 -2.085185 8.975599 4.125576 36 1 0 -2.727380 7.232332 8.982248 37 1 0 -1.128321 6.670756 10.482286 38 1 0 0.463867 5.576424 11.987645 39 1 0 3.111351 4.873631 8.683858 40 1 0 1.495449 5.957839 7.169237 41 1 0 1.937465 8.463527 2.382126 42 1 0 0.535750 10.864255 -0.867921 43 1 0 -1.327367 11.713826 0.596304 44 1 0 -0.907526 10.831607 5.209944 45 1 0 0.199424 9.921287 6.243553 46 1 0 -0.412941 6.452158 3.721827 47 1 0 -2.178837 6.518875 3.627754 48 1 0 -1.198178 7.387801 2.442294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646708 4.215435 4.784840 0.000000 5 N 5.382827 3.400835 5.619265 3.013131 0.000000 6 N 6.202815 4.663889 5.722544 3.113443 1.348698 7 N 7.487699 4.497037 5.768015 4.819965 2.185708 8 N 2.551088 5.225521 7.390175 2.792946 4.523882 9 N 9.328285 12.567914 13.213068 9.001405 10.430082 10 C 7.365001 5.124866 5.780576 4.238243 2.077108 11 C 6.296659 3.286664 5.643187 4.142651 1.342506 12 C 3.966927 2.903498 5.893535 2.414941 1.442534 13 C 3.993456 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789313 2.437397 3.822601 15 C 3.752920 3.991090 5.463546 2.909876 5.033095 16 C 1.731084 4.206648 7.104254 2.955661 4.301390 17 C 1.711817 6.243969 9.474007 4.990198 5.952131 18 C 2.538353 6.275254 8.760109 4.096683 5.467543 19 C 8.171468 11.458161 12.306807 7.973113 9.426034 20 C 3.975386 7.547041 9.487659 4.770105 6.243070 21 C 4.688071 8.632356 10.857004 6.107446 7.267958 22 C 6.059508 9.846810 11.668597 6.984092 8.201934 23 C 6.748947 10.107619 11.255400 6.765992 8.246365 24 C 6.284005 9.205112 9.942984 5.590915 7.361980 25 C 4.971931 7.896188 8.987209 4.457679 6.311171 26 C 5.204322 2.363644 3.615496 2.349790 2.869530 27 C 6.352253 3.613391 2.343398 2.640699 3.661746 28 C 7.503183 4.066421 1.344167 4.021822 4.602767 29 C 7.741321 3.611699 2.347519 4.931171 4.929016 30 C 6.834380 2.344107 3.602805 4.781377 4.367506 31 C 5.531722 1.355701 4.055130 3.669497 3.334035 32 H 8.284720 6.170077 6.161515 4.913809 3.115324 33 H 6.208073 2.657114 5.897529 4.684065 2.125844 34 H 4.137666 4.753114 5.717190 0.972676 3.452662 35 H 2.845102 2.360038 6.090267 3.348731 4.011036 36 H 2.442264 7.133291 10.547552 6.047202 6.851744 37 H 4.410328 8.650152 11.382825 6.624772 7.513559 38 H 6.752839 10.705387 12.721190 8.010944 9.060323 39 H 7.106808 9.641894 9.785820 5.757275 7.679455 40 H 4.915327 7.282713 7.965527 3.580353 5.776075 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765268 4.498088 2.587781 5.970893 5.888811 43 H 7.270603 2.557632 4.499343 5.745425 5.019584 44 H 3.696751 2.323969 6.411788 3.345492 2.051405 45 H 3.625312 3.890270 6.706592 2.568934 2.057891 46 H 4.223608 4.805388 5.409390 2.567832 5.214092 47 H 3.538172 4.576884 6.401155 3.903553 5.931368 48 H 4.648462 3.724718 4.678648 3.272329 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688509 0.000000 9 N 9.807970 12.012790 7.606752 0.000000 10 C 1.318946 1.355915 6.152886 10.864186 0.000000 11 C 2.201330 1.318749 5.760652 11.720396 2.083029 12 C 2.440485 3.587388 3.289162 9.909672 3.468228 13 C 3.197756 4.419908 2.953628 9.960088 4.223811 14 C 4.643354 5.818185 2.463186 10.008025 5.714939 15 C 5.690626 6.889104 3.133017 10.287476 6.726467 16 C 4.972339 6.463630 1.301575 8.865604 6.189594 17 C 6.464739 8.097753 2.300820 7.744351 7.717046 18 C 5.742086 7.617910 1.376355 6.843681 7.046263 19 C 8.883558 11.096297 6.464996 1.159436 9.994146 20 C 6.221883 8.289710 2.455755 5.377741 7.517197 21 C 7.231158 9.255807 3.729671 4.819526 8.484337 22 C 7.973856 10.081026 4.867852 3.501386 9.183053 23 C 7.832049 10.037426 5.070810 2.586411 9.013131 24 C 6.911514 9.155937 4.228662 3.501482 8.109327 25 C 6.047867 8.245597 2.849227 4.820530 7.316943 26 C 3.619694 4.165590 4.409662 11.309556 4.257371 27 C 3.999012 4.543962 5.166959 11.523274 4.468935 28 C 4.960899 4.962654 6.509673 12.847514 5.122889 29 C 5.548055 5.067726 7.178361 13.907609 5.570577 30 C 5.277820 4.721622 6.658254 13.739227 5.396353 31 C 4.364493 4.257579 5.336222 12.502399 4.759998 32 H 2.094568 2.144718 6.884001 10.893671 1.077452 33 H 3.224338 2.147066 6.088757 12.467145 3.140598 34 H 3.498952 5.419235 1.960038 8.142843 4.746554 35 H 5.062970 5.866213 3.314875 10.914291 6.005411 36 H 7.352426 8.954751 3.340584 7.705764 8.583109 37 H 7.627567 9.513534 4.076028 5.620160 8.860655 38 H 8.843829 10.900991 5.825754 3.483337 10.020887 39 H 7.088591 9.347242 4.861748 3.484027 8.221147 40 H 5.504767 7.690491 2.492039 5.631846 6.768270 41 H 3.953439 4.920336 4.918832 10.748140 4.542329 42 H 6.459351 5.753495 8.246828 14.915411 6.336225 43 H 6.033101 5.189908 7.413488 14.629169 6.054630 44 H 3.283958 3.899510 3.763485 10.633236 4.107162 45 H 2.619200 4.195460 2.695966 8.930500 3.815044 46 H 5.622610 7.075343 2.924504 9.531917 6.711384 47 H 6.651646 7.841266 3.442868 10.486688 7.717976 48 H 5.879058 6.795459 4.132720 11.228095 6.760459 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439672 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867014 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892139 2.503748 1.499663 2.477768 17 C 7.053994 4.644575 4.772098 3.903873 4.682840 18 C 6.703052 4.263556 4.238170 3.656466 4.325930 19 C 10.730297 8.835615 8.880658 8.881280 9.192134 20 C 7.544522 5.242668 5.249532 4.912655 5.438140 21 C 8.531838 6.310350 6.508817 6.131027 6.724974 22 C 9.485874 7.381357 7.567700 7.321290 7.829323 23 C 9.564024 7.548412 7.584616 7.508224 7.869341 24 C 8.698082 6.686263 6.540801 6.558146 6.809226 25 C 7.652277 5.486117 5.286624 5.199989 5.509026 26 C 3.290244 2.527700 1.516850 2.516212 3.004206 27 C 4.024072 3.636014 2.525889 3.554998 3.567801 28 C 4.604466 4.771117 3.793533 4.696152 4.571911 29 C 4.615535 5.106204 4.334308 5.072642 5.081048 30 C 3.981934 4.383943 3.832050 4.406896 4.702368 31 C 3.265967 3.081814 2.546878 3.134167 3.707937 32 H 3.123257 4.454303 5.118613 6.635637 7.563229 33 H 1.077240 2.824274 3.703244 4.709225 5.898741 34 H 4.706213 2.637004 1.919493 2.478745 3.008489 35 H 4.633968 2.753439 2.157453 1.089591 2.153816 36 H 7.918468 5.584724 5.821826 4.936868 5.688527 37 H 8.708467 6.490287 6.815695 6.306891 7.008872 38 H 10.312383 8.254299 8.534748 8.253612 8.805096 39 H 9.001193 7.130204 6.869221 7.025206 7.145097 40 H 7.109491 4.979080 4.551631 4.566332 4.737948 41 H 4.533160 3.895092 2.722534 3.780234 3.653969 42 H 5.438919 6.153208 5.413662 6.115911 6.037273 43 H 4.436842 5.042086 4.676263 5.095519 5.453610 44 H 2.638812 1.086272 2.183352 2.663767 4.134484 45 H 3.272217 1.087342 2.157241 2.846675 4.213368 46 H 6.184347 4.175262 2.772266 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818626 4.236243 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014922 2.496354 3.708396 1.398922 22 C 5.964687 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446477 2.417718 25 C 4.140599 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191976 5.722553 10.257514 6.734457 27 C 4.828000 7.187680 6.529847 10.533355 7.362483 28 C 6.071489 8.466741 7.874491 11.876161 8.738692 29 C 6.522990 8.911739 8.507680 12.897967 9.517530 30 C 5.829316 8.135356 7.910532 12.681638 9.046928 31 C 4.500260 6.782288 6.560237 11.425883 7.714574 32 H 7.059804 8.502738 7.734136 10.106526 8.040431 33 H 5.473836 7.181821 7.017150 11.439819 8.010355 34 H 2.469337 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718318 2.721995 4.570514 2.155850 38 H 6.851443 5.050076 4.634566 2.667642 3.396640 39 H 6.157559 5.876124 4.619405 2.667718 3.397246 40 H 3.756445 4.032819 2.677116 4.580161 2.144447 41 H 4.847727 7.102210 6.268096 9.800317 6.919764 42 H 7.580173 9.971501 9.579681 13.920246 10.585972 43 H 6.474826 8.685089 8.601753 13.554548 9.808962 44 H 3.044465 4.662452 4.599478 9.534956 5.743852 45 H 2.632098 3.930160 3.455478 7.854035 4.314682 46 H 2.745148 4.782144 4.140270 8.473082 5.014242 47 H 2.699054 4.526410 4.395806 9.382519 5.560970 48 H 3.427902 5.713558 5.374891 10.150493 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053634 8.998998 7.884251 6.673721 27 C 8.706284 9.618482 9.368546 8.137982 7.045791 28 C 10.083280 10.999953 10.732050 9.483136 8.411868 29 C 10.820289 11.833701 11.693546 10.504172 9.355619 30 C 10.279731 11.387007 11.407193 10.315785 9.085070 31 C 8.923788 10.050467 10.126104 9.084351 7.825463 32 H 8.968629 9.532356 9.245856 8.346899 7.705935 33 H 8.977972 10.028259 10.214246 9.379814 8.252078 34 H 5.148621 6.027089 5.843526 4.702639 3.516907 35 H 6.802560 8.064262 8.377793 7.511425 6.139610 36 H 2.909713 4.235067 5.267345 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285883 9.086438 8.704397 7.417415 6.422633 42 H 11.894835 12.899582 12.733652 11.524869 10.396044 43 H 10.990769 12.148251 12.253179 11.211716 9.951169 44 H 6.708144 7.877749 8.206307 7.444934 6.197126 45 H 5.311041 6.356349 6.567985 5.796210 4.630488 46 H 6.362430 7.338249 7.212585 6.061885 4.842167 47 H 6.749077 7.894666 8.045005 7.085674 5.785071 48 H 7.780555 8.868225 8.852715 7.736804 6.467262 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137092 5.135995 5.710414 6.256595 6.252282 33 H 3.395691 4.310144 4.740047 4.451074 3.559743 34 H 3.181704 3.591623 4.973266 5.855020 5.614872 35 H 2.709830 3.938305 4.876800 4.950068 4.039186 36 H 7.234966 8.256368 9.528705 9.938639 9.113830 37 H 8.326457 9.154184 10.513572 11.136004 10.473266 38 H 10.034368 10.646046 12.028432 12.830132 12.335303 39 H 8.099984 8.171440 9.468245 10.583395 10.535061 40 H 5.844675 6.096453 7.444656 8.443682 8.269336 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176693 5.237500 4.263855 45 H 3.443715 4.433323 5.668795 6.124717 5.451709 46 H 3.360044 3.611571 4.716433 5.485163 5.324319 47 H 3.995880 4.610891 5.522439 5.912924 5.448106 48 H 2.664137 3.038785 3.795162 4.214836 3.949810 31 32 33 34 35 31 C 0.000000 32 H 5.715375 0.000000 33 H 2.933291 4.152841 0.000000 34 H 4.416138 5.390230 5.247616 0.000000 35 H 2.804531 7.004055 4.398960 3.488096 0.000000 36 H 7.763940 9.350312 8.015623 5.249474 5.199871 37 H 9.099216 9.418063 9.050783 5.696307 6.829030 38 H 10.984206 10.354197 10.832710 7.057176 8.936677 39 H 9.376417 8.350467 9.752176 4.963176 8.037913 40 H 7.066492 7.169761 7.724083 2.689775 5.584952 41 H 3.358345 5.063907 5.009610 3.154519 4.414017 42 H 3.376745 6.939923 5.224869 6.904384 5.947380 43 H 2.129402 6.930818 3.786218 6.532395 4.530777 44 H 2.972314 5.153517 2.540632 3.533878 2.451020 45 H 4.130950 4.682954 3.704669 2.395962 3.255701 46 H 4.353314 7.438579 6.392990 2.552155 3.054041 47 H 4.500933 8.579358 6.691780 3.836278 2.508404 48 H 3.199538 7.594368 5.775830 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175465 8.844528 10.137695 7.346917 5.421281 42 H 10.993848 12.213999 13.900788 11.565369 9.465191 43 H 9.610821 11.099767 13.062882 11.484729 9.181673 44 H 5.522402 6.720047 8.685327 7.982288 5.776394 45 H 4.826708 5.504154 7.207105 6.317692 4.271474 46 H 5.799770 6.801718 8.358197 6.287617 3.971265 47 H 5.429597 6.936228 8.818156 7.500473 5.133930 48 H 6.718157 8.072206 9.856836 7.990633 5.625337 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246963 4.715957 0.000000 45 H 4.478445 7.181599 6.118473 1.767023 0.000000 46 H 3.371174 6.436800 6.187909 4.651740 4.332315 47 H 4.719873 6.816334 6.074719 4.766468 4.906622 48 H 3.315579 5.103896 4.705195 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844878511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6446347637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000028 -0.000006 0.000004 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2750 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 964. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3135 2647. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 0.000005861 0.000002352 2 9 0.000002953 0.000004393 0.000002059 3 9 -0.000002922 -0.000002569 -0.000001302 4 8 -0.000001079 -0.000001417 -0.000000734 5 7 0.000004716 -0.000001487 0.000000071 6 7 0.000004575 -0.000003442 -0.000000351 7 7 0.000007714 -0.000002776 0.000000399 8 7 -0.000001400 0.000001402 0.000000330 9 7 -0.000003629 -0.000007679 -0.000003360 10 6 0.000006585 -0.000005218 -0.000002157 11 6 0.000006778 -0.000001311 -0.000000056 12 6 0.000003307 0.000000673 0.000000663 13 6 0.000000106 0.000000813 0.000000403 14 6 -0.000001146 0.000003228 0.000001085 15 6 -0.000004200 0.000003442 0.000000819 16 6 -0.000000928 0.000003379 0.000001129 17 6 -0.000000200 0.000004273 0.000001683 18 6 -0.000001207 0.000001699 0.000000599 19 6 -0.000003361 -0.000005940 -0.000002799 20 6 -0.000001650 -0.000000227 -0.000000305 21 6 -0.000000855 0.000000040 -0.000000093 22 6 -0.000001368 -0.000001900 -0.000000843 23 6 -0.000002679 -0.000004083 -0.000001859 24 6 -0.000003483 -0.000004314 -0.000002073 25 6 -0.000003050 -0.000002364 -0.000001285 26 6 0.000000131 0.000000792 0.000000365 27 6 -0.000001382 -0.000000898 -0.000000526 28 6 -0.000001451 -0.000000778 -0.000000600 29 6 -0.000000121 0.000000930 0.000000441 30 6 0.000001354 0.000002768 0.000001254 31 6 0.000001514 0.000002669 0.000001174 32 1 0.000006756 -0.000006939 -0.000001881 33 1 0.000007045 0.000000921 0.000001131 34 1 -0.000001441 -0.000001199 -0.000000641 35 1 -0.000000087 0.000004886 0.000001913 36 1 0.000000168 0.000005059 0.000001968 37 1 0.000000213 0.000001671 0.000000669 38 1 -0.000000747 -0.000001683 -0.000000771 39 1 -0.000004559 -0.000006000 -0.000002865 40 1 -0.000003621 -0.000002585 -0.000001437 41 1 -0.000002380 -0.000002410 -0.000001180 42 1 -0.000000253 0.000000999 0.000000372 43 1 0.000002457 0.000004235 0.000001928 44 1 0.000004301 0.000002441 0.000001457 45 1 0.000003214 0.000000058 0.000000400 46 1 -0.000005240 0.000001806 0.000000101 47 1 -0.000005188 0.000005203 0.000001443 48 1 -0.000004415 0.000003580 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007714 RMS 0.000002885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000066 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= 1.14D-10 DEPred=-2.03D-11 R=-5.61D+00 Trust test=-5.61D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.17280339D-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= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -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 0.000024 0.000004 NO Predicted change in Energy=-2.442897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103429 6.707367 2 9 0 -1.697011 11.031336 3.033304 3 9 0 2.321687 9.168292 -0.073669 4 8 0 1.177104 8.315099 4.493241 5 7 0 1.079494 11.286960 4.980481 6 7 0 2.365761 11.070364 5.323398 7 7 0 2.157537 13.025849 4.211449 8 7 0 -0.480709 7.326360 6.511800 9 7 0 3.577543 4.015292 12.028147 10 6 0 2.968078 12.140456 4.842009 11 6 0 0.976253 12.449064 4.316268 12 6 0 0.046923 10.313933 5.241096 13 6 0 0.063430 9.133620 4.239872 14 6 0 -1.258354 8.319589 4.396133 15 6 0 -1.263075 7.089968 3.487270 16 6 0 -1.428187 7.895649 5.824565 17 6 0 -2.170579 7.374885 8.072490 18 6 0 -0.877305 7.027782 7.795511 19 6 0 2.820985 4.525286 11.312734 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209773 6.269740 10.078395 22 6 0 0.686057 5.658903 10.933816 23 6 0 1.889907 5.153169 10.432326 24 6 0 2.181784 5.265533 9.070255 25 6 0 1.276009 5.876116 8.223179 26 6 0 0.193139 9.629454 2.812231 27 6 0 1.221573 9.170872 1.995450 28 6 0 1.318253 9.627095 0.694058 29 6 0 0.425105 10.532902 0.153623 30 6 0 -0.603151 11.000351 0.960299 31 6 0 -0.697126 10.542546 2.259197 32 1 0 4.028934 12.289702 4.956952 33 1 0 0.036026 12.825300 3.949029 34 1 0 0.990440 7.853053 5.328565 35 1 0 -2.085189 8.975602 4.125580 36 1 0 -2.727372 7.232346 8.982258 37 1 0 -1.128319 6.670737 10.482289 38 1 0 0.463869 5.576391 11.987638 39 1 0 3.111355 4.873633 8.683844 40 1 0 1.495453 5.957855 7.169234 41 1 0 1.937467 8.463536 2.382142 42 1 0 0.535747 10.864219 -0.867934 43 1 0 -1.327378 11.713795 0.596276 44 1 0 -0.907539 10.831635 5.209921 45 1 0 0.199392 9.921317 6.243553 46 1 0 -0.412929 6.452171 3.721837 47 1 0 -2.178827 6.518873 3.627771 48 1 0 -1.198179 7.387802 2.442303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850261 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646702 4.215436 4.784838 0.000000 5 N 5.382820 3.400856 5.619273 3.013119 0.000000 6 N 6.202789 4.663921 5.722600 3.113446 1.348698 7 N 7.487701 4.497070 5.768009 4.819940 2.185708 8 N 2.551088 5.225531 7.390165 2.792943 4.523883 9 N 9.328286 12.567936 13.213045 9.001404 10.430101 10 C 7.364985 5.124901 5.780612 4.238229 2.077108 11 C 6.296670 3.286684 5.643156 4.142623 1.342506 12 C 3.966922 2.903502 5.893537 2.414940 1.442534 13 C 3.993453 2.855921 4.869041 1.405149 2.493544 14 C 2.844706 3.066479 5.789311 2.437398 3.822602 15 C 3.752924 3.991086 5.463538 2.909880 5.033095 16 C 1.731084 4.206655 7.104249 2.955657 4.301387 17 C 1.711817 6.243982 9.474000 4.990192 5.952128 18 C 2.538353 6.275268 8.760099 4.096678 5.467546 19 C 8.171468 11.458182 12.306786 7.973112 9.426052 20 C 3.975386 7.547058 9.487646 4.770101 6.243078 21 C 4.688072 8.632380 10.856993 6.107444 7.267973 22 C 6.059509 9.846835 11.668583 6.984090 8.201952 23 C 6.748947 10.107639 11.255381 6.765991 8.246380 24 C 6.284005 9.205125 9.942960 5.590912 7.361989 25 C 4.971930 7.896199 8.987189 4.457675 6.311176 26 C 5.204322 2.363644 3.615496 2.349790 2.869539 27 C 6.352251 3.613391 2.343398 2.640698 3.661751 28 C 7.503183 4.066421 1.344167 4.021821 4.602779 29 C 7.741323 3.611699 2.347519 4.931170 4.929035 30 C 6.834384 2.344107 3.602805 4.781377 4.367528 31 C 5.531726 1.355701 4.055129 3.669497 3.334054 32 H 8.284695 6.170118 6.161578 4.913800 3.115324 33 H 6.208101 2.657118 5.897462 4.684031 2.125844 34 H 4.137657 4.753115 5.717186 0.972676 3.452653 35 H 2.845103 2.360041 6.090269 3.348731 4.011041 36 H 2.442263 7.133305 10.547545 6.047195 6.851741 37 H 4.410330 8.650180 11.382819 6.624772 7.513577 38 H 6.752841 10.705416 12.721178 8.010944 9.060345 39 H 7.106808 9.641904 9.785792 5.757272 7.679461 40 H 4.915325 7.282716 7.965502 3.580347 5.776073 41 H 6.501101 4.497448 2.583663 2.248760 3.931820 42 H 8.765270 4.498087 2.587781 5.970892 5.888831 43 H 7.270610 2.557632 4.499343 5.745425 5.019609 44 H 3.696763 2.323964 6.411781 3.345492 2.051406 45 H 3.625289 3.890268 6.706600 2.568939 2.057890 46 H 4.223615 4.805382 5.409373 2.567834 5.214086 47 H 3.538177 4.576884 6.401149 3.903555 5.931368 48 H 4.648465 3.724708 4.678645 3.272338 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688507 0.000000 9 N 9.807962 12.012799 7.606752 0.000000 10 C 1.318946 1.355915 6.152873 10.864176 0.000000 11 C 2.201330 1.318749 5.760659 11.720422 2.083028 12 C 2.440485 3.587388 3.289175 9.909703 3.468227 13 C 3.197769 4.419902 2.953630 9.960096 4.223815 14 C 4.643359 5.818187 2.463186 10.008023 5.714941 15 C 5.690638 6.889100 3.133011 10.287458 6.726470 16 C 4.972326 6.463630 1.301575 8.865604 6.189584 17 C 6.464708 8.097754 2.300820 7.744352 7.717025 18 C 5.742063 7.617911 1.376355 6.843681 7.046245 19 C 8.883548 11.096305 6.464995 1.159436 9.994134 20 C 6.221862 8.289713 2.455755 5.377741 7.517180 21 C 7.231138 9.255821 3.729672 4.819526 8.484325 22 C 7.973839 10.081040 4.867852 3.501386 9.183042 23 C 7.832036 10.037432 5.070809 2.586411 9.013117 24 C 6.911502 9.155932 4.228661 3.501481 8.109309 25 C 6.047851 8.245590 2.849226 4.820530 7.316923 26 C 3.619732 4.165593 4.409662 11.309559 4.257395 27 C 3.999059 4.543955 5.166953 11.523265 4.468961 28 C 4.960955 4.962657 6.509667 12.847501 5.122929 29 C 5.548115 5.067747 7.178358 13.907604 5.570629 30 C 5.277875 4.721654 6.658255 13.739233 5.396405 31 C 4.364538 4.257603 5.336226 12.502409 4.760038 32 H 2.094568 2.144718 6.883981 10.893641 1.077452 33 H 3.224338 2.147066 6.088773 12.467187 3.140598 34 H 3.498946 5.419215 1.960033 8.142844 4.746537 35 H 5.062978 5.866225 3.314876 10.914293 6.005421 36 H 7.352390 8.954755 3.340584 7.705766 8.583085 37 H 7.627546 9.513555 4.076030 5.620161 8.860646 38 H 8.843813 10.901012 5.825755 3.483337 10.020879 39 H 7.088582 9.347231 4.861746 3.484027 8.221128 40 H 5.504752 7.690474 2.492036 5.631846 6.768246 41 H 3.953476 4.920315 4.918823 10.748123 4.542340 42 H 6.459415 5.753519 8.246824 14.915403 6.336282 43 H 6.033155 5.189951 7.413492 14.629180 6.054687 44 H 3.283955 3.899514 3.763512 10.633283 4.107162 45 H 2.619188 4.195461 2.695977 8.930541 3.815039 46 H 5.622617 7.075328 2.924499 9.531896 6.711377 47 H 6.651653 7.841267 3.442857 10.486660 7.717979 48 H 5.879084 6.795460 4.132716 11.228079 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867004 3.896915 2.550008 1.529059 0.000000 16 C 5.365620 2.892142 2.503747 1.499663 2.477767 17 C 7.054010 4.644579 4.772097 3.903874 4.682839 18 C 6.703067 4.263569 4.238173 3.656466 4.325925 19 C 10.730322 8.835645 8.880666 8.881279 9.192117 20 C 7.544541 5.242688 5.249537 4.912654 5.438130 21 C 8.531870 6.310376 6.508825 6.131029 6.724964 22 C 9.485907 7.381386 7.567709 7.321290 7.829311 23 C 9.564048 7.548440 7.584623 7.508222 7.869326 24 C 8.698092 6.686287 6.540805 6.558143 6.809210 25 C 7.652284 5.486136 5.286626 5.199985 5.509012 26 C 3.290227 2.527702 1.516850 2.516212 3.004202 27 C 4.024043 3.636016 2.525889 3.554996 3.567796 28 C 4.604441 4.771119 3.793533 4.696150 4.571904 29 C 4.615523 5.106207 4.334308 5.072640 5.081039 30 C 3.981936 4.383947 3.832051 4.406895 4.702359 31 C 3.265969 3.081817 2.546878 3.134167 3.707931 32 H 3.123256 4.454303 5.118621 6.635641 7.563238 33 H 1.077241 2.824274 3.703221 4.709220 5.898722 34 H 4.706194 2.637007 1.919493 2.478742 3.008488 35 H 4.633975 2.753436 2.157452 1.089591 2.153817 36 H 7.918488 5.584728 5.821825 4.936868 5.688526 37 H 8.708507 6.490313 6.815704 6.306895 7.008865 38 H 10.312424 8.254330 8.534759 8.253614 8.805084 39 H 9.001196 7.130226 6.869223 7.025201 7.145080 40 H 7.109485 4.979093 4.551630 4.566326 4.737934 41 H 4.533124 3.895093 2.722533 3.780232 3.653966 42 H 5.438909 6.153212 5.413662 6.115909 6.037263 43 H 4.436855 5.042090 4.676264 5.095519 5.453601 44 H 2.638819 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846667 4.213364 46 H 6.184327 4.175263 2.772264 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818614 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714147 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763893 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761381 2.479112 3.709048 1.398310 26 C 3.835223 6.191977 5.722555 10.257517 6.734458 27 C 4.827996 7.187676 6.529842 10.533345 7.362477 28 C 6.071486 8.466738 7.874486 11.876149 8.738685 29 C 6.522989 8.911740 8.507679 12.897963 9.517528 30 C 5.829318 8.135362 7.910537 12.681643 9.046933 31 C 4.500262 6.782294 6.560244 11.425893 7.714582 32 H 7.059790 8.502704 7.734106 10.106496 8.040399 33 H 5.473849 7.181857 7.017180 11.439859 8.010390 34 H 2.469330 4.213052 3.202400 7.087679 3.801854 35 H 2.117664 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718319 2.721996 4.570514 2.155850 38 H 6.851445 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756442 4.032820 2.677115 4.580161 2.144446 41 H 4.847722 7.102202 6.268086 9.800300 6.919751 42 H 7.580171 9.971502 9.579679 13.920239 10.585969 43 H 6.474829 8.685098 8.601760 13.554558 9.808970 44 H 3.044482 4.662477 4.599509 9.535001 5.743890 45 H 2.632089 3.930152 3.455488 7.854075 4.314705 46 H 2.745149 4.782145 4.140265 8.473063 5.014231 47 H 2.699051 4.526406 4.395794 9.382492 5.560952 48 H 3.427902 5.713557 5.374887 10.150478 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053640 8.999000 7.884249 6.673718 27 C 8.706281 9.618477 9.368538 8.137970 7.045779 28 C 10.083277 10.999948 10.732039 9.483121 8.411854 29 C 10.820292 11.833703 11.693542 10.504163 9.355610 30 C 10.279742 11.387018 11.407199 10.315784 9.085068 31 C 8.923801 10.050481 10.126113 9.084355 7.825465 32 H 8.968598 9.532325 9.245825 8.346866 7.705902 33 H 8.978024 10.028312 10.214286 9.379836 8.252096 34 H 5.148618 6.027087 5.843525 4.702638 3.516905 35 H 6.802565 8.064266 8.377795 7.511424 6.139609 36 H 2.909714 4.235068 5.267347 5.289227 4.294488 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086425 8.704382 7.417397 6.422615 42 H 11.894838 12.899582 12.733646 11.524858 10.396033 43 H 10.990785 12.148267 12.253189 11.211719 9.951170 44 H 6.708189 7.877797 8.206351 7.444971 6.197159 45 H 5.311068 6.356382 6.568021 5.796245 4.630516 46 H 6.362419 7.338234 7.212567 6.061866 4.842151 47 H 6.749058 7.894644 8.044980 7.085649 5.785050 48 H 7.780547 8.868215 8.852702 7.736791 6.467251 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137127 5.136037 5.710476 6.256669 6.252349 33 H 3.395648 4.310085 4.739985 4.451020 3.559704 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709832 3.938307 4.876802 4.950071 4.039189 36 H 7.234967 8.256364 9.528702 9.938641 9.113836 37 H 8.326466 9.154185 10.513573 11.136013 10.473283 38 H 10.034376 10.646043 12.028429 12.830137 12.335318 39 H 8.099980 8.171424 9.468226 10.583381 10.535055 40 H 5.844668 6.096436 7.444637 8.443666 8.269328 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176686 5.237493 4.263849 45 H 3.443718 4.433328 5.668801 6.124723 5.451712 46 H 3.360035 3.611558 4.716416 5.485146 5.324305 47 H 3.995878 4.610888 5.522434 5.912918 5.448101 48 H 2.664135 3.038785 3.795158 4.214826 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715425 0.000000 33 H 2.933259 4.152841 0.000000 34 H 4.416138 5.390214 5.247597 0.000000 35 H 2.804534 7.004066 4.398966 3.488093 0.000000 36 H 7.763947 9.350273 8.015666 5.249465 5.199872 37 H 9.099234 9.418034 9.050847 5.696304 6.829038 38 H 10.984223 10.354167 10.832773 7.057174 8.936682 39 H 9.376417 8.350435 9.752187 4.963176 8.037910 40 H 7.066488 7.169729 7.724083 2.689772 5.584947 41 H 3.358345 5.063935 5.009551 3.154514 4.414018 42 H 3.376744 6.940004 5.224815 6.904381 5.947383 43 H 2.129402 6.930891 3.786194 6.532395 4.530780 44 H 2.972308 5.153515 2.540643 3.533886 2.451023 45 H 4.130951 4.682946 3.704679 2.395971 3.255687 46 H 4.353303 7.438577 6.392961 2.552154 3.054041 47 H 4.500930 8.579364 6.691771 3.836273 2.508406 48 H 3.199529 7.594392 5.775800 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263287 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175457 8.844521 10.137685 7.346895 5.421260 42 H 10.993850 12.214007 13.900792 11.565352 9.465174 43 H 9.610831 11.099789 13.062903 11.484727 9.181667 44 H 5.522427 6.720095 8.685378 7.982320 5.776418 45 H 4.826699 5.504177 7.207138 6.317726 4.271498 46 H 5.799772 6.801710 8.358183 6.287597 3.971249 47 H 5.429593 6.936212 8.818134 7.500447 5.133910 48 H 6.718155 8.072201 9.856826 7.990618 5.625325 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478451 7.181605 6.118475 1.767023 0.000000 46 H 3.371162 6.436782 6.187895 4.651745 4.332316 47 H 4.719871 6.816327 6.074714 4.766475 4.906614 48 H 3.315584 5.103886 4.705181 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6837917619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439386890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000030 0.000005 -0.000004 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2816 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2193 1116. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000103 0.000005933 0.000002286 2 9 0.000002990 0.000004413 0.000002071 3 9 -0.000002873 -0.000002578 -0.000001377 4 8 -0.000001157 -0.000001368 -0.000000607 5 7 0.000005105 -0.000001114 0.000000025 6 7 0.000004993 -0.000004303 -0.000001646 7 7 0.000007562 -0.000003723 -0.000001276 8 7 -0.000001592 0.000001221 0.000000367 9 7 -0.000003767 -0.000007559 -0.000003449 10 6 0.000006249 -0.000004492 -0.000000015 11 6 0.000006464 -0.000000544 0.000000877 12 6 0.000003180 0.000000513 0.000000542 13 6 0.000000419 0.000000745 0.000000267 14 6 -0.000001219 0.000003311 0.000001202 15 6 -0.000004205 0.000003514 0.000000940 16 6 -0.000000945 0.000003185 0.000001230 17 6 -0.000000293 0.000004127 0.000001536 18 6 -0.000001002 0.000001912 0.000000548 19 6 -0.000003159 -0.000006100 -0.000002667 20 6 -0.000001655 -0.000000182 -0.000000232 21 6 -0.000000856 0.000000010 -0.000000080 22 6 -0.000001390 -0.000001839 -0.000000944 23 6 -0.000002750 -0.000004028 -0.000001934 24 6 -0.000003559 -0.000004307 -0.000002105 25 6 -0.000002912 -0.000002443 -0.000001278 26 6 0.000000139 0.000000913 0.000000325 27 6 -0.000001307 -0.000000969 -0.000000517 28 6 -0.000001438 -0.000000892 -0.000000377 29 6 -0.000000133 0.000001057 0.000000302 30 6 0.000001380 0.000002780 0.000001227 31 6 0.000001398 0.000002674 0.000001247 32 1 0.000006855 -0.000006925 -0.000001980 33 1 0.000007100 0.000000873 0.000001205 34 1 -0.000001304 -0.000001246 -0.000000628 35 1 -0.000000185 0.000004925 0.000001890 36 1 0.000000160 0.000005066 0.000002033 37 1 0.000000210 0.000001706 0.000000700 38 1 -0.000000760 -0.000001671 -0.000000712 39 1 -0.000004549 -0.000005994 -0.000002875 40 1 -0.000003612 -0.000002586 -0.000001418 41 1 -0.000002442 -0.000002347 -0.000001236 42 1 -0.000000258 0.000001009 0.000000352 43 1 0.000002452 0.000004231 0.000001950 44 1 0.000004117 0.000002402 0.000001404 45 1 0.000003288 0.000000115 0.000000418 46 1 -0.000005247 0.000001805 0.000000106 47 1 -0.000005185 0.000005181 0.000001424 48 1 -0.000004411 0.000003586 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007562 RMS 0.000002886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000076 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -1.24D-10 DEPred=-2.44D-11 R= 5.08D+00 Trust test= 5.08D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.54333851D-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= 2.32587038D-03 Quartic linear search produced a step of -0.06685. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 -0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 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-0.00000 0.00537 D101 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D104 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 -0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 -0.00000 0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.516958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103437 6.707368 2 9 0 -1.697021 11.031335 3.033297 3 9 0 2.321679 9.168293 -0.073674 4 8 0 1.177104 8.315110 4.493240 5 7 0 1.079494 11.286956 4.980492 6 7 0 2.365749 11.070362 5.323452 7 7 0 2.157565 13.025825 4.211457 8 7 0 -0.480711 7.326355 6.511794 9 7 0 3.577550 4.015300 12.028143 10 6 0 2.968083 12.140447 4.842068 11 6 0 0.976276 12.449047 4.316255 12 6 0 0.046913 10.313936 5.241093 13 6 0 0.063425 9.133624 4.239869 14 6 0 -1.258356 8.319588 4.396129 15 6 0 -1.263072 7.089966 3.487267 16 6 0 -1.428189 7.895647 5.824562 17 6 0 -2.170575 7.374893 8.072491 18 6 0 -0.877303 7.027784 7.795509 19 6 0 2.820991 4.525292 11.312729 20 6 0 0.069026 6.385153 8.712399 21 6 0 -0.209768 6.269746 10.078392 22 6 0 0.686064 5.658910 10.933813 23 6 0 1.889912 5.153173 10.432322 24 6 0 2.181786 5.265533 9.070250 25 6 0 1.276010 5.876115 8.223174 26 6 0 0.193132 9.629457 2.812227 27 6 0 1.221566 9.170875 1.995446 28 6 0 1.318245 9.627095 0.694054 29 6 0 0.425094 10.532900 0.153617 30 6 0 -0.603162 11.000347 0.960292 31 6 0 -0.697136 10.542544 2.259192 32 1 0 4.028936 12.289692 4.957040 33 1 0 0.036061 12.825279 3.948979 34 1 0 0.990439 7.853057 5.328562 35 1 0 -2.085194 8.975597 4.125575 36 1 0 -2.727366 7.232361 8.982261 37 1 0 -1.128312 6.670746 10.482287 38 1 0 0.463877 5.576402 11.987635 39 1 0 3.111355 4.873631 8.683838 40 1 0 1.495451 5.957852 7.169228 41 1 0 1.937462 8.463541 2.382139 42 1 0 0.535734 10.864215 -0.867941 43 1 0 -1.327392 11.713789 0.596268 44 1 0 -0.907546 10.831644 5.209909 45 1 0 0.199368 9.921318 6.243551 46 1 0 -0.412919 6.452176 3.721831 47 1 0 -2.178817 6.518864 3.627772 48 1 0 -1.198183 7.387801 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626146 5.410559 0.000000 4 O 4.646700 4.215436 4.784838 0.000000 5 N 5.382808 3.400874 5.619283 3.013107 0.000000 6 N 6.202761 4.663951 5.722655 3.113446 1.348698 7 N 7.487695 4.497098 5.768001 4.819912 2.185708 8 N 2.551088 5.225536 7.390163 2.792946 4.523879 9 N 9.328286 12.567939 13.213043 9.001403 10.430083 10 C 7.364963 5.124937 5.780662 4.238218 2.077108 11 C 6.296671 3.286702 5.643131 4.142595 1.342506 12 C 3.966910 2.903503 5.893540 2.414938 1.442534 13 C 3.993448 2.855922 4.869042 1.405149 2.493543 14 C 2.844706 3.066482 5.789308 2.437399 3.822603 15 C 3.752931 3.991088 5.463532 2.909882 5.033096 16 C 1.731084 4.206657 7.104247 2.955659 4.301384 17 C 1.711817 6.243980 9.473998 4.990190 5.952112 18 C 2.538354 6.275270 8.760097 4.096678 5.467533 19 C 8.171468 11.458185 12.306784 7.973111 9.426034 20 C 3.975386 7.547060 9.487644 4.770101 6.243063 21 C 4.688071 8.632381 10.856991 6.107442 7.267955 22 C 6.059509 9.846836 11.668580 6.984089 8.201933 23 C 6.748947 10.107642 11.255379 6.765990 8.246364 24 C 6.284005 9.205129 9.942959 5.590914 7.361976 25 C 4.971931 7.896203 8.987188 4.457677 6.311165 26 C 5.204318 2.363644 3.615496 2.349790 2.869549 27 C 6.352248 3.613391 2.343398 2.640698 3.661759 28 C 7.503180 4.066421 1.344167 4.021821 4.602792 29 C 7.741320 3.611699 2.347519 4.931170 4.929053 30 C 6.834381 2.344107 3.602805 4.781377 4.367549 31 C 5.531722 1.355701 4.055129 3.669497 3.334072 32 H 8.284667 6.170157 6.161650 4.913793 3.115323 33 H 6.208116 2.657119 5.897401 4.683997 2.125843 34 H 4.137655 4.753118 5.717184 0.972676 3.452643 35 H 2.845102 2.360044 6.090267 3.348732 4.011048 36 H 2.442263 7.133301 10.547542 6.047193 6.851721 37 H 4.410330 8.650180 11.382816 6.624769 7.513558 38 H 6.752840 10.705417 12.721175 8.010941 9.060324 39 H 7.106808 9.641909 9.785792 5.757275 7.679451 40 H 4.915326 7.282722 7.965502 3.580352 5.776066 41 H 6.501098 4.497448 2.583663 2.248761 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888850 43 H 7.270607 2.557632 4.499343 5.745425 5.019632 44 H 3.696764 2.323958 6.411776 3.345493 2.051407 45 H 3.625264 3.890264 6.706607 2.568941 2.057888 46 H 4.223626 4.805382 5.409360 2.567833 5.214079 47 H 3.538186 4.576890 6.401144 3.903555 5.931370 48 H 4.648469 3.724709 4.678643 3.272345 5.180119 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.850988 6.688499 0.000000 9 N 9.807917 12.012764 7.606752 0.000000 10 C 1.318946 1.355915 6.152857 10.864121 0.000000 11 C 2.201330 1.318749 5.760658 11.720406 2.083028 12 C 2.440485 3.587387 3.289181 9.909705 3.468227 13 C 3.197781 4.419894 2.953633 9.960097 4.223821 14 C 4.643364 5.818186 2.463185 10.008022 5.714946 15 C 5.690647 6.889095 3.133006 10.287456 6.726478 16 C 4.972313 6.463626 1.301575 8.865604 6.189574 17 C 6.464669 8.097741 2.300820 7.744352 7.716991 18 C 5.742028 7.617897 1.376355 6.843681 7.046214 19 C 8.883502 11.096272 6.464995 1.159436 9.994081 20 C 6.221823 8.289692 2.455755 5.377741 7.517140 21 C 7.231089 9.255798 3.729672 4.819526 8.484277 22 C 7.973788 10.081013 4.867852 3.501386 9.182989 23 C 7.831992 10.037402 5.070809 2.586411 9.013067 24 C 6.911466 9.155904 4.228661 3.501481 8.109267 25 C 6.047819 8.245567 2.849225 4.820530 7.316887 26 C 3.619769 4.165592 4.409664 11.309560 4.257426 27 C 3.999104 4.543945 5.166953 11.523264 4.468997 28 C 4.961010 4.962656 6.509666 12.847501 5.122980 29 C 5.548172 5.067761 7.178358 13.907604 5.570689 30 C 5.277926 4.721679 6.658257 13.739234 5.396462 31 C 4.364579 4.257622 5.336229 12.502410 4.760081 32 H 2.094568 2.144718 6.883959 10.893567 1.077452 33 H 3.224338 2.147066 6.088780 12.467187 3.140598 34 H 3.498936 5.419192 1.960035 8.142844 4.746521 35 H 5.062988 5.866236 3.314876 10.914293 6.005434 36 H 7.352344 8.954739 3.340584 7.705766 8.583044 37 H 7.627494 9.513534 4.076031 5.620160 8.860596 38 H 8.843758 10.900984 5.825755 3.483337 10.020822 39 H 7.088554 9.347201 4.861745 3.484027 8.221090 40 H 5.504732 7.690452 2.492035 5.631846 6.768220 41 H 3.953514 4.920294 4.918821 10.748122 4.542364 42 H 6.459474 5.753536 8.246824 14.915403 6.336347 43 H 6.033205 5.189986 7.413494 14.629181 6.054747 44 H 3.283952 3.899519 3.763528 10.633294 4.107162 45 H 2.619177 4.195462 2.695978 8.930547 3.815032 46 H 5.622618 7.075309 2.924497 9.531896 6.711374 47 H 6.651658 7.841266 3.442846 10.486650 7.717985 48 H 5.879108 6.795460 4.132714 11.228079 6.760495 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439646 1.547857 0.000000 14 C 4.695998 2.528857 1.560185 0.000000 15 C 5.866997 3.896915 2.550008 1.529059 0.000000 16 C 5.365622 2.892141 2.503747 1.499663 2.477768 17 C 7.054008 4.644571 4.772094 3.903873 4.682843 18 C 6.703063 4.263568 4.238172 3.656465 4.325925 19 C 10.730308 8.835647 8.880666 8.881278 9.192114 20 C 7.544534 5.242689 5.249538 4.912653 5.438129 21 C 8.531863 6.310374 6.508824 6.131028 6.724964 22 C 9.485898 7.381385 7.567708 7.321290 7.829310 23 C 9.564036 7.548442 7.584623 7.508221 7.869323 24 C 8.698080 6.686292 6.540807 6.558142 6.809206 25 C 7.652274 5.486141 5.286629 5.199985 5.509009 26 C 3.290213 2.527703 1.516850 2.516212 3.004201 27 C 4.024019 3.636018 2.525889 3.554994 3.567792 28 C 4.604422 4.771122 3.793533 4.696148 4.571899 29 C 4.615515 5.106210 4.334309 5.072639 5.081035 30 C 3.981940 4.383950 3.832051 4.406895 4.702357 31 C 3.265972 3.081819 2.546879 3.134167 3.707930 32 H 3.123257 4.454302 5.118631 6.635647 7.563248 33 H 1.077240 2.824273 3.703199 4.709216 5.898706 34 H 4.706176 2.637010 1.919494 2.478742 3.008485 35 H 4.633985 2.753436 2.157452 1.089591 2.153817 36 H 7.918485 5.584717 5.821821 4.936867 5.688532 37 H 8.708502 6.490308 6.815702 6.306894 7.008866 38 H 10.312414 8.254328 8.534757 8.253613 8.805083 39 H 9.001182 7.130233 6.869227 7.025200 7.145075 40 H 7.109474 4.979100 4.551634 4.566326 4.737929 41 H 4.533094 3.895094 2.722533 3.780229 3.653961 42 H 5.438902 6.153215 5.413663 6.115908 6.037259 43 H 4.436867 5.042093 4.676265 5.095519 5.453600 44 H 2.638825 1.086271 2.183354 2.663781 4.134494 45 H 3.272227 1.087342 2.157240 2.846659 4.213358 46 H 6.184309 4.175260 2.772261 2.157932 1.088373 47 H 6.752459 4.686070 3.498469 2.163383 1.088343 48 H 5.818608 4.236245 2.805496 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714147 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761381 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722554 10.257517 6.734458 27 C 4.827995 7.187673 6.529841 10.533345 7.362476 28 C 6.071485 8.466736 7.874485 11.876148 8.738684 29 C 6.522988 8.911738 8.507678 12.897963 9.517527 30 C 5.829318 8.135359 7.910537 12.681644 9.046934 31 C 4.500263 6.782292 6.560244 11.425895 7.714582 32 H 7.059776 8.502660 7.734065 10.106424 8.040347 33 H 5.473856 7.181873 7.017191 11.439861 8.010397 34 H 2.469331 4.213051 3.202400 7.087679 3.801854 35 H 2.117664 4.260010 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876125 4.619405 2.667718 3.397246 40 H 3.756442 4.032820 2.677115 4.580161 2.144446 41 H 4.847720 7.102199 6.268083 9.800299 6.919750 42 H 7.580171 9.971500 9.579678 13.920239 10.585968 43 H 6.474830 8.685096 8.601761 13.554560 9.808971 44 H 3.044494 4.662483 4.599521 9.535013 5.743902 45 H 2.632079 3.930132 3.455479 7.854079 4.314703 46 H 2.745153 4.782155 4.140269 8.473063 5.014233 47 H 2.699048 4.526409 4.395789 9.382482 5.560945 48 H 3.427901 5.713560 5.374888 10.150479 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053639 8.999001 7.884251 6.673720 27 C 8.706279 9.618475 9.368537 8.137970 7.045779 28 C 10.083275 10.999946 10.732038 9.483121 8.411854 29 C 10.820291 11.833702 11.693542 10.504164 9.355611 30 C 10.279742 11.387017 11.407200 10.315786 9.085070 31 C 8.923801 10.050481 10.126114 9.084357 7.825468 32 H 8.968534 9.532255 9.245758 8.346811 7.705855 33 H 8.978037 10.028322 10.214289 9.379835 8.252096 34 H 5.148618 6.027086 5.843526 4.702639 3.516906 35 H 6.802564 8.064266 8.377794 7.511424 6.139609 36 H 2.909713 4.235068 5.267347 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704380 7.417396 6.422615 42 H 11.894836 12.899581 12.733646 11.524858 10.396034 43 H 10.990785 12.148267 12.253190 11.211721 9.951172 44 H 6.708199 7.877807 8.206363 7.444985 6.197173 45 H 5.311062 6.356379 6.568024 5.796252 4.630522 46 H 6.362423 7.338237 7.212567 6.061865 4.842150 47 H 6.749053 7.894637 8.044971 7.085638 5.785039 48 H 7.780547 8.868215 8.852702 7.736790 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137165 5.136086 5.710545 6.256746 6.252418 33 H 3.395608 4.310032 4.739928 4.450969 3.559667 34 H 3.181703 3.591618 4.973262 5.855017 5.614871 35 H 2.709831 3.938305 4.876801 4.950070 4.039189 36 H 7.234964 8.256361 9.528699 9.938638 9.113833 37 H 8.326464 9.154182 10.513570 11.136011 10.473281 38 H 10.034375 10.646041 12.028427 12.830135 12.335317 39 H 8.099982 8.171425 9.468227 10.583382 10.535058 40 H 5.844671 6.096438 7.444638 8.443668 8.269330 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899245 4.198100 5.176681 5.237486 4.263842 45 H 3.443719 4.433334 5.668807 6.124727 5.451713 46 H 3.360029 3.611547 4.716405 5.485136 5.324298 47 H 3.995879 4.610885 5.522432 5.912917 5.448104 48 H 2.664137 3.038785 3.795156 4.214824 3.949796 31 32 33 34 35 31 C 0.000000 32 H 5.715476 0.000000 33 H 2.933230 4.152842 0.000000 34 H 4.416139 5.390197 5.247578 0.000000 35 H 2.804534 7.004081 4.398972 3.488093 0.000000 36 H 7.763943 9.350221 8.015684 5.249463 5.199871 37 H 9.099232 9.417968 9.050865 5.696302 6.829037 38 H 10.984222 10.354090 10.832785 7.057173 8.936682 39 H 9.376420 8.350385 9.752180 4.963179 8.037910 40 H 7.066492 7.169695 7.724078 2.689776 5.584947 41 H 3.358345 5.063972 5.009498 3.154512 4.414015 42 H 3.376745 6.940090 5.224765 6.904381 5.947382 43 H 2.129402 6.930962 3.786170 6.532396 4.530780 44 H 2.972302 5.153514 2.540653 3.533894 2.451029 45 H 4.130951 4.682937 3.704688 2.395976 3.255677 46 H 4.353298 7.438576 6.392935 2.552150 3.054041 47 H 4.500933 8.579372 6.691766 3.836267 2.508408 48 H 3.199528 7.594420 5.775777 3.651990 2.478165 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685990 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465912 0.000000 41 H 8.175453 8.844517 10.137681 7.346896 5.421261 42 H 10.993847 12.214005 13.900791 11.565353 9.465176 43 H 9.610828 11.099788 13.062902 11.484730 9.181670 44 H 5.522430 6.720103 8.685388 7.982335 5.776433 45 H 4.826676 5.504166 7.207133 6.317738 4.271507 46 H 5.799783 6.801716 8.358187 6.287593 3.971245 47 H 5.429598 6.936210 8.818128 7.500434 5.133897 48 H 6.718159 8.072202 9.856827 7.990617 5.625324 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658140 6.246949 4.715944 0.000000 45 H 4.478458 7.181609 6.118476 1.767023 0.000000 46 H 3.371150 6.436772 6.187889 4.651749 4.332311 47 H 4.719865 6.816327 6.074718 4.766483 4.906604 48 H 3.315585 5.103883 4.705178 4.427661 4.777171 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388961 0.0704166 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6837027926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6438497293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000012 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3171 2640. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 0.000005856 0.000002293 2 9 0.000002948 0.000004419 0.000002055 3 9 -0.000002851 -0.000002588 -0.000001375 4 8 -0.000001248 -0.000001513 -0.000000712 5 7 0.000004849 -0.000001476 -0.000000065 6 7 0.000004625 -0.000003549 -0.000000695 7 7 0.000007660 -0.000002813 0.000000364 8 7 -0.000001565 0.000001518 0.000000383 9 7 -0.000003741 -0.000007588 -0.000003461 10 6 0.000006632 -0.000005253 -0.000002007 11 6 0.000006691 -0.000001113 0.000000249 12 6 0.000003168 0.000000472 0.000000660 13 6 0.000000431 0.000000832 0.000000407 14 6 -0.000001317 0.000003251 0.000001116 15 6 -0.000004220 0.000003532 0.000000900 16 6 -0.000000711 0.000003219 0.000001117 17 6 -0.000000287 0.000004211 0.000001679 18 6 -0.000001122 0.000001733 0.000000520 19 6 -0.000003141 -0.000006110 -0.000002587 20 6 -0.000001640 -0.000000238 -0.000000279 21 6 -0.000000855 0.000000040 -0.000000079 22 6 -0.000001390 -0.000001852 -0.000000879 23 6 -0.000002789 -0.000004014 -0.000001921 24 6 -0.000003523 -0.000004297 -0.000002143 25 6 -0.000003007 -0.000002393 -0.000001304 26 6 0.000000110 0.000000875 0.000000423 27 6 -0.000001311 -0.000000926 -0.000000541 28 6 -0.000001551 -0.000000778 -0.000000402 29 6 -0.000000103 0.000000979 0.000000330 30 6 0.000001452 0.000002737 0.000001192 31 6 0.000001528 0.000002643 0.000001276 32 1 0.000006768 -0.000006875 -0.000001906 33 1 0.000007037 0.000000878 0.000001138 34 1 -0.000001364 -0.000001117 -0.000000647 35 1 -0.000000142 0.000004915 0.000001907 36 1 0.000000181 0.000005056 0.000001989 37 1 0.000000219 0.000001689 0.000000688 38 1 -0.000000749 -0.000001686 -0.000000732 39 1 -0.000004527 -0.000006011 -0.000002876 40 1 -0.000003610 -0.000002593 -0.000001404 41 1 -0.000002385 -0.000002383 -0.000001203 42 1 -0.000000270 0.000001000 0.000000395 43 1 0.000002430 0.000004244 0.000001947 44 1 0.000004163 0.000002345 0.000001350 45 1 0.000003258 0.000000204 0.000000446 46 1 -0.000005259 0.000001788 0.000000117 47 1 -0.000005189 0.000005175 0.000001390 48 1 -0.000004395 0.000003556 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007660 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000061 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 4.77D-11 DEPred=-1.52D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.10366390D-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= 2.32587031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87790 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91347 0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 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0.00000 0.00000 0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000037 0.000004 NO Predicted change in Energy=-4.518134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902688 8.103416 6.707358 2 9 0 -1.696998 11.031342 3.033319 3 9 0 2.321685 9.168302 -0.073676 4 8 0 1.177106 8.315079 4.493230 5 7 0 1.079499 11.286949 4.980476 6 7 0 2.365777 11.070346 5.323347 7 7 0 2.157515 13.025860 4.211456 8 7 0 -0.480709 7.326354 6.511797 9 7 0 3.577539 4.015313 12.028166 10 6 0 2.968077 12.140452 4.841968 11 6 0 0.976236 12.449070 4.316297 12 6 0 0.046937 10.313915 5.241100 13 6 0 0.063436 9.133608 4.239869 14 6 0 -1.258353 8.319583 4.396129 15 6 0 -1.263081 7.089965 3.487263 16 6 0 -1.428187 7.895640 5.824560 17 6 0 -2.170583 7.374874 8.072484 18 6 0 -0.877307 7.027776 7.795508 19 6 0 2.820981 4.525302 11.312748 20 6 0 0.069021 6.385150 8.712403 21 6 0 -0.209777 6.269747 10.078396 22 6 0 0.686053 5.658916 10.933822 23 6 0 1.889904 5.153179 10.432336 24 6 0 2.181782 5.265535 9.070264 25 6 0 1.276008 5.876113 8.223184 26 6 0 0.193144 9.629452 2.812232 27 6 0 1.221574 9.170871 1.995445 28 6 0 1.318254 9.627104 0.694057 29 6 0 0.425110 10.532920 0.153631 30 6 0 -0.603142 11.000368 0.960312 31 6 0 -0.697118 10.542552 2.259207 32 1 0 4.028937 12.289697 4.956882 33 1 0 0.035997 12.825315 3.949096 34 1 0 0.990444 7.853034 5.328556 35 1 0 -2.085185 8.975601 4.125578 36 1 0 -2.727378 7.232335 8.982251 37 1 0 -1.128323 6.670747 10.482287 38 1 0 0.463864 5.576410 11.987644 39 1 0 3.111353 4.873634 8.683857 40 1 0 1.495453 5.957846 7.169239 41 1 0 1.937465 8.463528 2.382130 42 1 0 0.535751 10.864245 -0.867924 43 1 0 -1.327366 11.713819 0.596297 44 1 0 -0.907528 10.831613 5.209939 45 1 0 0.199419 9.921294 6.243553 46 1 0 -0.412939 6.452162 3.721828 47 1 0 -2.178835 6.518874 3.627760 48 1 0 -1.198182 7.387802 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646706 4.215435 4.784839 0.000000 5 N 5.382827 3.400837 5.619266 3.013129 0.000000 6 N 6.202812 4.663892 5.722550 3.113444 1.348698 7 N 7.487699 4.497042 5.768020 4.819964 2.185708 8 N 2.551088 5.225524 7.390172 2.792945 4.523882 9 N 9.328285 12.567922 13.213063 9.001407 10.430092 10 C 7.365000 5.124868 5.780576 4.238240 2.077108 11 C 6.296661 3.286665 5.643185 4.142648 1.342506 12 C 3.966926 2.903499 5.893535 2.414940 1.442534 13 C 3.993455 2.855921 4.869042 1.405148 2.493544 14 C 2.844705 3.066479 5.789313 2.437397 3.822601 15 C 3.752920 3.991090 5.463544 2.909877 5.033095 16 C 1.731084 4.206651 7.104253 2.955659 4.301389 17 C 1.711817 6.243974 9.474005 4.990197 5.952132 18 C 2.538353 6.275259 8.760106 4.096682 5.467546 19 C 8.171468 11.458169 12.306803 7.973115 9.426044 20 C 3.975386 7.547047 9.487656 4.770105 6.243075 21 C 4.688071 8.632365 10.857002 6.107447 7.267967 22 C 6.059508 9.846819 11.668594 6.984093 8.201944 23 C 6.748947 10.107626 11.255396 6.765994 8.246373 24 C 6.284005 9.205116 9.942978 5.590915 7.361985 25 C 4.971931 7.896192 8.987204 4.457678 6.311174 26 C 5.204322 2.363644 3.615496 2.349790 2.869531 27 C 6.352253 3.613391 2.343398 2.640698 3.661746 28 C 7.503183 4.066421 1.344167 4.021821 4.602769 29 C 7.741322 3.611699 2.347519 4.931170 4.929018 30 C 6.834382 2.344107 3.602805 4.781377 4.367508 31 C 5.531724 1.355701 4.055130 3.669497 3.334036 32 H 8.284717 6.170080 6.161520 4.913808 3.115324 33 H 6.208076 2.657115 5.897525 4.684062 2.125844 34 H 4.137663 4.753114 5.717189 0.972675 3.452660 35 H 2.845102 2.360040 6.090269 3.348731 4.011036 36 H 2.442264 7.133296 10.547550 6.047200 6.851745 37 H 4.410328 8.650162 11.382824 6.624774 7.513570 38 H 6.752840 10.705397 12.721188 8.010946 9.060335 39 H 7.106808 9.641897 9.785813 5.757275 7.679458 40 H 4.915327 7.282714 7.965520 3.580351 5.776075 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888814 43 H 7.270607 2.557632 4.499343 5.745424 5.019587 44 H 3.696753 2.323968 6.411787 3.345491 2.051405 45 H 3.625309 3.890270 6.706593 2.568935 2.057891 46 H 4.223610 4.805387 5.409384 2.567832 5.214090 47 H 3.538171 4.576886 6.401154 3.903553 5.931368 48 H 4.648461 3.724715 4.678649 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688510 0.000000 9 N 9.807979 12.012800 7.606753 0.000000 10 C 1.318946 1.355915 6.152885 10.864196 0.000000 11 C 2.201330 1.318749 5.760654 11.720407 2.083028 12 C 2.440486 3.587388 3.289165 9.909682 3.468228 13 C 3.197758 4.419910 2.953628 9.960092 4.223811 14 C 4.643355 5.818187 2.463187 10.008026 5.714938 15 C 5.690628 6.889106 3.133017 10.287473 6.726466 16 C 4.972337 6.463631 1.301575 8.865605 6.189593 17 C 6.464737 8.097754 2.300820 7.744351 7.717046 18 C 5.742086 7.617913 1.376355 6.843681 7.046264 19 C 8.883565 11.096307 6.464996 1.159436 9.994155 20 C 6.221885 8.289714 2.455755 5.377742 7.517200 21 C 7.231163 9.255816 3.729672 4.819526 8.484345 22 C 7.973862 10.081035 4.867852 3.501386 9.183062 23 C 7.832055 10.037434 5.070810 2.586412 9.013138 24 C 6.911517 9.155941 4.228663 3.501481 8.109330 25 C 6.047868 8.245599 2.849227 4.820530 7.316944 26 C 3.619698 4.165594 4.409662 11.309559 4.257371 27 C 3.999017 4.543966 5.166957 11.523274 4.468935 28 C 4.960905 4.962660 6.509671 12.847512 5.122890 29 C 5.548061 5.067733 7.178360 13.907609 5.570579 30 C 5.277826 4.721629 6.658254 13.739231 5.396356 31 C 4.364498 4.257584 5.336224 12.502403 4.759999 32 H 2.094568 2.144718 6.883999 10.893679 1.077452 33 H 3.224338 2.147066 6.088760 12.467158 3.140598 34 H 3.498952 5.419234 1.960036 8.142846 4.746552 35 H 5.062971 5.866215 3.314876 10.914293 6.005411 36 H 7.352423 8.954753 3.340584 7.705764 8.583109 37 H 7.627573 9.513544 4.076029 5.620161 8.860664 38 H 8.843837 10.901003 5.825755 3.483337 10.020899 39 H 7.088593 9.347244 4.861748 3.484027 8.221149 40 H 5.504765 7.690489 2.492039 5.631846 6.768266 41 H 3.953443 4.920338 4.918829 10.748137 4.542327 42 H 6.459358 5.753503 8.246827 14.915411 6.336228 43 H 6.033106 5.189916 7.413489 14.629174 6.054633 44 H 3.283958 3.899510 3.763489 10.633249 4.107162 45 H 2.619199 4.195460 2.695968 8.930513 3.815045 46 H 5.622611 7.075343 2.924505 9.531914 6.711381 47 H 6.651647 7.841269 3.442866 10.486681 7.717975 48 H 5.879063 6.795463 4.132721 11.228093 6.760460 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867013 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892140 2.503747 1.499663 2.477768 17 C 7.053997 4.644576 4.772098 3.903873 4.682840 18 C 6.703056 4.263560 4.238171 3.656466 4.325930 19 C 10.730308 8.835625 8.880662 8.881281 9.192131 20 C 7.544529 5.242674 5.249535 4.912655 5.438139 21 C 8.531849 6.310359 6.508821 6.131028 6.724972 22 C 9.485886 7.381366 7.567704 7.321291 7.829321 23 C 9.564034 7.548421 7.584619 7.508224 7.869339 24 C 8.698087 6.686270 6.540803 6.558146 6.809224 25 C 7.652280 5.486121 5.286625 5.199989 5.509025 26 C 3.290242 2.527700 1.516850 2.516213 3.004205 27 C 4.024069 3.636014 2.525888 3.554998 3.567800 28 C 4.604464 4.771117 3.793533 4.696152 4.571910 29 C 4.615535 5.106204 4.334308 5.072642 5.081046 30 C 3.981935 4.383944 3.832050 4.406897 4.702366 31 C 3.265967 3.081814 2.546878 3.134168 3.707936 32 H 3.123256 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824274 3.703242 4.709225 5.898740 34 H 4.706210 2.637004 1.919493 2.478744 3.008489 35 H 4.633969 2.753438 2.157453 1.089591 2.153817 36 H 7.918472 5.584726 5.821826 4.936868 5.688526 37 H 8.708480 6.490297 6.815699 6.306892 7.008871 38 H 10.312398 8.254310 8.534753 8.253613 8.805093 39 H 9.001197 7.130209 6.869222 7.025206 7.145095 40 H 7.109490 4.979081 4.551631 4.566332 4.737947 41 H 4.533157 3.895092 2.722534 3.780233 3.653969 42 H 5.438920 6.153209 5.413662 6.115911 6.037271 43 H 4.436844 5.042087 4.676263 5.095520 5.453608 44 H 2.638813 1.086272 2.183352 2.663768 4.134484 45 H 3.272218 1.087342 2.157241 2.846674 4.213368 46 H 6.184344 4.175262 2.772265 2.157932 1.088373 47 H 6.752465 4.686071 3.498469 2.163384 1.088343 48 H 5.818626 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257517 6.734458 27 C 4.827999 7.187679 6.529846 10.533354 7.362482 28 C 6.071488 8.466741 7.874490 11.876159 8.738691 29 C 6.522990 8.911740 8.507680 12.897968 9.517530 30 C 5.829318 8.135359 7.910535 12.681641 9.046930 31 C 4.500261 6.782291 6.560240 11.425888 7.714577 32 H 7.059802 8.502736 7.734135 10.106534 8.040432 33 H 5.473837 7.181826 7.017156 11.439831 8.010363 34 H 2.469334 4.213059 3.202405 7.087681 3.801858 35 H 2.117664 4.260009 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825422 2.718318 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876124 4.619405 2.667718 3.397246 40 H 3.756445 4.032820 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800314 6.919761 42 H 7.580173 9.971502 9.579681 13.920246 10.585972 43 H 6.474828 8.685092 8.601756 13.554552 9.808965 44 H 3.044468 4.662458 4.599485 9.534968 5.743861 45 H 2.632097 3.930160 3.455482 7.854047 4.314689 46 H 2.745149 4.782146 4.140270 8.473080 5.014241 47 H 2.699053 4.526408 4.395802 9.382512 5.560965 48 H 3.427902 5.713558 5.374891 10.150492 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015429 9.053637 8.999000 7.884252 6.673721 27 C 8.706284 9.618482 9.368545 8.137980 7.045788 28 C 10.083280 10.999953 10.732048 9.483133 8.411864 29 C 10.820291 11.833703 11.693546 10.504171 9.355617 30 C 10.279736 11.387011 11.407196 10.315785 9.085070 31 C 8.923793 10.050473 10.126108 9.084353 7.825465 32 H 8.968635 9.532363 9.245862 8.346901 7.705934 33 H 8.977984 10.028273 10.214257 9.379820 8.252083 34 H 5.148622 6.027090 5.843528 4.702640 3.516907 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909712 4.235067 5.267345 5.289225 4.294487 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285882 9.086436 8.704395 7.417411 6.422628 42 H 11.894837 12.899583 12.733652 11.524867 10.396042 43 H 10.990775 12.148257 12.253183 11.211718 9.951170 44 H 6.708156 7.877762 8.206319 7.444943 6.197133 45 H 5.311051 6.356360 6.567996 5.796219 4.630494 46 H 6.362429 7.338247 7.212583 6.061883 4.842166 47 H 6.749071 7.894660 8.044999 7.085668 5.785067 48 H 7.780553 8.868224 8.852714 7.736804 6.467262 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137094 5.135998 5.710418 6.256601 6.252287 33 H 3.395688 4.310140 4.740044 4.451072 3.559741 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039189 36 H 7.234967 8.256367 9.528704 9.938640 9.113833 37 H 8.326461 9.154186 10.513573 11.136008 10.473272 38 H 10.034372 10.646047 12.028433 12.830135 12.335310 39 H 8.099984 8.171436 9.468241 10.583392 10.535060 40 H 5.844673 6.096448 7.444651 8.443678 8.269334 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198108 5.176692 5.237499 4.263855 45 H 3.443715 4.433323 5.668795 6.124718 5.451709 46 H 3.360041 3.611566 4.716427 5.485157 5.324314 47 H 3.995881 4.610892 5.522439 5.912924 5.448107 48 H 2.664138 3.038787 3.795163 4.214835 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715379 0.000000 33 H 2.933289 4.152841 0.000000 34 H 4.416138 5.390228 5.247614 0.000000 35 H 2.804534 7.004055 4.398961 3.488095 0.000000 36 H 7.763943 9.350310 8.015629 5.249471 5.199871 37 H 9.099223 9.418070 9.050798 5.696307 6.829032 38 H 10.984212 10.354207 10.832726 7.057178 8.936679 39 H 9.376418 8.350467 9.752180 4.963177 8.037913 40 H 7.066491 7.169756 7.724083 2.689774 5.584951 41 H 3.358345 5.063909 5.009606 3.154517 4.414018 42 H 3.376745 6.939929 5.224867 6.904383 5.947382 43 H 2.129402 6.930824 3.786218 6.532395 4.530779 44 H 2.972313 5.153517 2.540632 3.533879 2.451019 45 H 4.130950 4.682954 3.704669 2.395963 3.255698 46 H 4.353310 7.438578 6.392986 2.552156 3.054041 47 H 4.500934 8.579359 6.691781 3.836276 2.508405 48 H 3.199537 7.594372 5.775828 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685989 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175463 8.844527 10.137694 7.346912 5.421275 42 H 10.993850 12.214003 13.900791 11.565365 9.465187 43 H 9.610825 11.099775 13.062890 11.484729 9.181672 44 H 5.522408 6.720060 8.685342 7.982295 5.776398 45 H 4.826708 5.504165 7.207117 6.317699 4.271477 46 H 5.799771 6.801717 8.358196 6.287616 3.971265 47 H 5.429594 6.936222 8.818149 7.500468 5.133928 48 H 6.718156 8.072205 9.856835 7.990633 5.625338 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246963 4.715957 0.000000 45 H 4.478445 7.181600 6.118474 1.767023 0.000000 46 H 3.371169 6.436794 6.187904 4.651740 4.332315 47 H 4.719873 6.816334 6.074720 4.766469 4.906621 48 H 3.315583 5.103895 4.705191 4.427658 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841955301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443424480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000034 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3007 1631. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000094 0.000005910 0.000002367 2 9 0.000002983 0.000004357 0.000002075 3 9 -0.000002940 -0.000002561 -0.000001289 4 8 -0.000001039 -0.000001440 -0.000000684 5 7 0.000004783 -0.000001345 0.000000118 6 7 0.000004920 -0.000004156 -0.000001355 7 7 0.000007884 -0.000003747 -0.000001184 8 7 -0.000001403 0.000001152 0.000000331 9 7 -0.000003638 -0.000007667 -0.000003342 10 6 0.000006159 -0.000004240 -0.000000308 11 6 0.000006560 -0.000000659 0.000000726 12 6 0.000003314 0.000000720 0.000000640 13 6 0.000000128 0.000000772 0.000000383 14 6 -0.000001104 0.000003278 0.000001059 15 6 -0.000004196 0.000003421 0.000000849 16 6 -0.000001049 0.000003380 0.000001246 17 6 -0.000000194 0.000004158 0.000001546 18 6 -0.000001112 0.000001899 0.000000634 19 6 -0.000003349 -0.000005940 -0.000002845 20 6 -0.000001664 -0.000000178 -0.000000275 21 6 -0.000000843 0.000000042 -0.000000116 22 6 -0.000001412 -0.000001887 -0.000000869 23 6 -0.000002658 -0.000004084 -0.000001886 24 6 -0.000003489 -0.000004323 -0.000002074 25 6 -0.000003033 -0.000002413 -0.000001260 26 6 0.000000154 0.000000818 0.000000314 27 6 -0.000001341 -0.000000945 -0.000000551 28 6 -0.000001384 -0.000000832 -0.000000622 29 6 -0.000000145 0.000000983 0.000000462 30 6 0.000001311 0.000002784 0.000001272 31 6 0.000001397 0.000002731 0.000001123 32 1 0.000006783 -0.000007013 -0.000001950 33 1 0.000007054 0.000000922 0.000001139 34 1 -0.000001372 -0.000001279 -0.000000586 35 1 -0.000000104 0.000004908 0.000001893 36 1 0.000000153 0.000005060 0.000001981 37 1 0.000000213 0.000001680 0.000000679 38 1 -0.000000750 -0.000001673 -0.000000758 39 1 -0.000004570 -0.000005988 -0.000002856 40 1 -0.000003615 -0.000002574 -0.000001456 41 1 -0.000002409 -0.000002390 -0.000001191 42 1 -0.000000244 0.000001002 0.000000346 43 1 0.000002476 0.000004220 0.000001934 44 1 0.000004276 0.000002431 0.000001462 45 1 0.000003241 0.000000069 0.000000415 46 1 -0.000005233 0.000001808 0.000000109 47 1 -0.000005193 0.000005224 0.000001457 48 1 -0.000004402 0.000003609 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007884 RMS 0.000002885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000071 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= -1.41D-11 DEPred=-4.52D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.29162693D-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= 2.32587045D-03 Quartic linear search produced a step of -0.40716. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23487 0.00000 -0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 0.00000 -0.00000 0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.160870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902686 8.103424 6.707363 2 9 0 -1.697007 11.031337 3.033310 3 9 0 2.321686 9.168298 -0.073672 4 8 0 1.177105 8.315092 4.493237 5 7 0 1.079496 11.286956 4.980480 6 7 0 2.365766 11.070357 5.323383 7 7 0 2.157530 13.025850 4.211449 8 7 0 -0.480709 7.326356 6.511798 9 7 0 3.577542 4.015301 12.028154 10 6 0 2.968077 12.140456 4.842002 11 6 0 0.976248 12.449065 4.316278 12 6 0 0.046927 10.313926 5.241098 13 6 0 0.063432 9.133616 4.239871 14 6 0 -1.258353 8.319587 4.396131 15 6 0 -1.263077 7.089967 3.487267 16 6 0 -1.428188 7.895645 5.824563 17 6 0 -2.170580 7.374881 8.072488 18 6 0 -0.877306 7.027780 7.795510 19 6 0 2.820984 4.525293 11.312738 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209772 6.269747 10.078396 22 6 0 0.686058 5.658912 10.933818 23 6 0 1.889906 5.153173 10.432329 24 6 0 2.181782 5.265531 9.070257 25 6 0 1.276007 5.876111 8.223179 26 6 0 0.193141 9.629454 2.812231 27 6 0 1.221573 9.170873 1.995448 28 6 0 1.318253 9.627099 0.694058 29 6 0 0.425106 10.532909 0.153626 30 6 0 -0.603148 11.000357 0.960304 31 6 0 -0.697124 10.542548 2.259201 32 1 0 4.028934 12.289702 4.956935 33 1 0 0.036017 12.825303 3.949049 34 1 0 0.990442 7.853045 5.328562 35 1 0 -2.085188 8.975601 4.125579 36 1 0 -2.727374 7.232343 8.982255 37 1 0 -1.128317 6.670748 10.482289 38 1 0 0.463870 5.576405 11.987641 39 1 0 3.111351 4.873627 8.683847 40 1 0 1.495450 5.957846 7.169234 41 1 0 1.937467 8.463534 2.382137 42 1 0 0.535747 10.864230 -0.867930 43 1 0 -1.327375 11.713804 0.596284 44 1 0 -0.907536 10.831626 5.209927 45 1 0 0.199401 9.921308 6.243553 46 1 0 -0.412932 6.452168 3.721833 47 1 0 -2.178829 6.518873 3.627766 48 1 0 -1.198179 7.387802 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646704 4.215436 4.784839 0.000000 5 N 5.382822 3.400850 5.619271 3.013122 0.000000 6 N 6.202796 4.663913 5.722585 3.113445 1.348698 7 N 7.487700 4.497061 5.768009 4.819946 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523883 9 N 9.328286 12.567929 13.213052 9.001404 10.430096 10 C 7.364988 5.124892 5.780605 4.238234 2.077108 11 C 6.296666 3.286678 5.643164 4.142631 1.342506 12 C 3.966922 2.903500 5.893536 2.414940 1.442534 13 C 3.993453 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752924 3.991087 5.463540 2.909879 5.033095 16 C 1.731084 4.206652 7.104250 2.955658 4.301388 17 C 1.711817 6.243978 9.474002 4.990194 5.952128 18 C 2.538353 6.275263 8.760102 4.096679 5.467544 19 C 8.171468 11.458176 12.306792 7.973112 9.426047 20 C 3.975386 7.547052 9.487650 4.770102 6.243075 21 C 4.688072 8.632372 10.856996 6.107444 7.267967 22 C 6.059509 9.846826 11.668587 6.984090 8.201945 23 C 6.748947 10.107633 11.255386 6.765991 8.246376 24 C 6.284005 9.205122 9.942968 5.590914 7.361988 25 C 4.971930 7.896196 8.987195 4.457676 6.311177 26 C 5.204321 2.363644 3.615496 2.349790 2.869537 27 C 6.352252 3.613391 2.343398 2.640698 3.661750 28 C 7.503183 4.066421 1.344167 4.021821 4.602776 29 C 7.741322 3.611699 2.347519 4.931170 4.929030 30 C 6.834382 2.344107 3.602805 4.781377 4.367522 31 C 5.531724 1.355701 4.055130 3.669497 3.334049 32 H 8.284701 6.170107 6.161564 4.913804 3.115324 33 H 6.208093 2.657116 5.897479 4.684039 2.125844 34 H 4.137660 4.753115 5.717187 0.972676 3.452655 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133300 10.547547 6.047197 6.851740 37 H 4.410330 8.650170 11.382820 6.624770 7.513568 38 H 6.752841 10.705406 12.721181 8.010943 9.060336 39 H 7.106808 9.641902 9.785801 5.757274 7.679462 40 H 4.915325 7.282717 7.965510 3.580351 5.776077 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888825 43 H 7.270607 2.557632 4.499343 5.745425 5.019602 44 H 3.696759 2.323965 6.411783 3.345492 2.051406 45 H 3.625295 3.890268 6.706598 2.568938 2.057890 46 H 4.223614 4.805383 5.409377 2.567834 5.214087 47 H 3.538176 4.576884 6.401151 3.903554 5.931368 48 H 4.648464 3.724710 4.678646 3.272336 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688508 0.000000 9 N 9.807965 12.012797 7.606752 0.000000 10 C 1.318946 1.355915 6.152877 10.864178 0.000000 11 C 2.201330 1.318749 5.760657 11.720415 2.083028 12 C 2.440485 3.587388 3.289172 9.909695 3.468228 13 C 3.197766 4.419903 2.953630 9.960093 4.223815 14 C 4.643358 5.818186 2.463186 10.008024 5.714942 15 C 5.690635 6.889100 3.133012 10.287463 6.726471 16 C 4.972330 6.463630 1.301575 8.865604 6.189587 17 C 6.464716 8.097753 2.300820 7.744352 7.717029 18 C 5.742069 7.617911 1.376355 6.843681 7.046250 19 C 8.883550 11.096303 6.464995 1.159436 9.994137 20 C 6.221867 8.289712 2.455755 5.377741 7.517183 21 C 7.231141 9.255815 3.729672 4.819526 8.484325 22 C 7.973841 10.081034 4.867852 3.501386 9.183042 23 C 7.832039 10.037430 5.070809 2.586412 9.013120 24 C 6.911507 9.155935 4.228661 3.501481 8.109315 25 C 6.047858 8.245594 2.849226 4.820530 7.316931 26 C 3.619722 4.165591 4.409663 11.309558 4.257390 27 C 3.999046 4.543955 5.166955 11.523267 4.468956 28 C 4.960940 4.962654 6.509668 12.847505 5.122921 29 C 5.548099 5.067739 7.178359 13.907605 5.570617 30 C 5.277860 4.721643 6.658255 13.739231 5.396393 31 C 4.364526 4.257595 5.336225 12.502406 4.760028 32 H 2.094568 2.144718 6.883987 10.893649 1.077452 33 H 3.224338 2.147066 6.088769 12.467176 3.140598 34 H 3.498948 5.419220 1.960035 8.142843 4.746543 35 H 5.062976 5.866221 3.314876 10.914293 6.005419 36 H 7.352399 8.954753 3.340584 7.705766 8.583090 37 H 7.627548 9.513545 4.076029 5.620161 8.860643 38 H 8.843814 10.901003 5.825754 3.483337 10.020877 39 H 7.088588 9.347237 4.861746 3.484027 8.221137 40 H 5.504760 7.690482 2.492037 5.631846 6.768257 41 H 3.953466 4.920319 4.918826 10.748128 4.542339 42 H 6.459398 5.753510 8.246825 14.915406 6.336269 43 H 6.033140 5.189938 7.413491 14.629176 6.054673 44 H 3.283956 3.899514 3.763505 10.633270 4.107162 45 H 2.619191 4.195461 2.695975 8.930530 3.815040 46 H 5.622615 7.075330 2.924500 9.531902 6.711380 47 H 6.651651 7.841266 3.442859 10.486667 7.717979 48 H 5.879078 6.795459 4.132717 11.228084 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477768 17 C 7.054004 4.644577 4.772097 3.903873 4.682840 18 C 6.703062 4.263565 4.238172 3.656466 4.325927 19 C 10.730315 8.835637 8.880663 8.881279 9.192122 20 C 7.544535 5.242682 5.249536 4.912654 5.438133 21 C 8.531859 6.310367 6.508822 6.131028 6.724968 22 C 9.485896 7.381376 7.567705 7.321290 7.829315 23 C 9.564041 7.548432 7.584621 7.508222 7.869330 24 C 8.698091 6.686282 6.540804 6.558144 6.809214 25 C 7.652284 5.486132 5.286626 5.199986 5.509016 26 C 3.290231 2.527701 1.516850 2.516212 3.004203 27 C 4.024050 3.636015 2.525889 3.554997 3.567797 28 C 4.604448 4.771118 3.793533 4.696151 4.571905 29 C 4.615526 5.106206 4.334308 5.072640 5.081041 30 C 3.981936 4.383946 3.832051 4.406895 4.702361 31 C 3.265968 3.081815 2.546878 3.134167 3.707932 32 H 3.123256 4.454303 5.118620 6.635641 7.563236 33 H 1.077241 2.824274 3.703226 4.709220 5.898726 34 H 4.706199 2.637007 1.919493 2.478744 3.008489 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918481 5.584726 5.821825 4.936868 5.688527 37 H 8.708492 6.490303 6.815700 6.306893 7.008868 38 H 10.312409 8.254320 8.534755 8.253613 8.805088 39 H 9.001198 7.130222 6.869224 7.025202 7.145084 40 H 7.109490 4.979092 4.551632 4.566328 4.737937 41 H 4.533133 3.895092 2.722534 3.780232 3.653967 42 H 5.438912 6.153211 5.413662 6.115909 6.037265 43 H 4.436851 5.042089 4.676264 5.095518 5.453603 44 H 2.638817 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184332 4.175262 2.772264 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257516 6.734458 27 C 4.827998 7.187677 6.529843 10.533348 7.362479 28 C 6.071487 8.466739 7.874488 11.876152 8.738687 29 C 6.522989 8.911739 8.507679 12.897964 9.517528 30 C 5.829317 8.135359 7.910535 12.681641 9.046931 31 C 4.500261 6.782292 6.560242 11.425890 7.714579 32 H 7.059794 8.502712 7.734114 10.106504 8.040407 33 H 5.473845 7.181847 7.017171 11.439848 8.010380 34 H 2.469333 4.213055 3.202402 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718319 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756442 4.032819 2.677115 4.580161 2.144446 41 H 4.847723 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971501 9.579680 13.920241 10.585969 43 H 6.474828 8.685094 8.601758 13.554555 9.808967 44 H 3.044477 4.662470 4.599500 9.534989 5.743879 45 H 2.632092 3.930153 3.455485 7.854064 4.314699 46 H 2.745149 4.782146 4.140267 8.473069 5.014235 47 H 2.699052 4.526408 4.395798 9.382499 5.560957 48 H 3.427902 5.713558 5.374889 10.150483 6.474974 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053637 8.998999 7.884250 6.673720 27 C 8.706281 9.618478 9.368540 8.137974 7.045783 28 C 10.083277 10.999949 10.732042 9.483126 8.411859 29 C 10.820290 11.833702 11.693543 10.504166 9.355613 30 C 10.279738 11.387014 11.407197 10.315784 9.085069 31 C 8.923796 10.050476 10.126110 9.084354 7.825465 32 H 8.968603 9.532331 9.245833 8.346878 7.705913 33 H 8.978008 10.028296 10.214275 9.379831 8.252092 34 H 5.148619 6.027087 5.843525 4.702638 3.516906 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909714 4.235068 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285875 9.086428 8.704386 7.417403 6.422621 42 H 11.894836 12.899581 12.733648 11.524862 10.396037 43 H 10.990780 12.148261 12.253186 11.211718 9.951170 44 H 6.708175 7.877782 8.206339 7.444962 6.197151 45 H 5.311059 6.356371 6.568011 5.796237 4.630510 46 H 6.362424 7.338240 7.212573 6.061871 4.842156 47 H 6.749065 7.894651 8.044987 7.085655 5.785055 48 H 7.780550 8.868218 8.852706 7.736795 6.467254 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137119 5.136027 5.710461 6.256651 6.252332 33 H 3.395658 4.310100 4.740000 4.451033 3.559713 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234967 8.256365 9.528703 9.938640 9.113834 37 H 8.326462 9.154184 10.513571 11.136009 10.473276 38 H 10.034373 10.646043 12.028429 12.830134 12.335313 39 H 8.099982 8.171430 9.468232 10.583386 10.535058 40 H 5.844671 6.096442 7.444644 8.443672 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360037 3.611561 4.716420 5.485149 5.324308 47 H 3.995879 4.610889 5.522436 5.912919 5.448103 48 H 2.664136 3.038786 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715413 0.000000 33 H 2.933267 4.152841 0.000000 34 H 4.416138 5.390219 5.247602 0.000000 35 H 2.804533 7.004064 4.398963 3.488094 0.000000 36 H 7.763944 9.350283 8.015654 5.249467 5.199871 37 H 9.099227 9.418037 9.050826 5.696303 6.829035 38 H 10.984217 10.354171 10.832753 7.057174 8.936680 39 H 9.376418 8.350448 9.752186 4.963177 8.037911 40 H 7.066490 7.169742 7.724086 2.689775 5.584948 41 H 3.358345 5.063929 5.009566 3.154516 4.414018 42 H 3.376744 6.939984 5.224828 6.904382 5.947382 43 H 2.129402 6.930872 3.786199 6.532395 4.530778 44 H 2.972309 5.153516 2.540640 3.533885 2.451021 45 H 4.130950 4.682948 3.704676 2.395969 3.255691 46 H 4.353305 7.438579 6.392968 2.552155 3.054041 47 H 4.500931 8.579363 6.691773 3.836274 2.508406 48 H 3.199531 7.594387 5.775807 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844522 10.137687 7.346903 5.421268 42 H 10.993849 12.214003 13.900790 11.565358 9.465180 43 H 9.610827 11.099781 13.062895 11.484728 9.181670 44 H 5.522419 6.720079 8.685362 7.982313 5.776414 45 H 4.826700 5.504167 7.207127 6.317719 4.271494 46 H 5.799772 6.801714 8.358189 6.287602 3.971252 47 H 5.429595 6.936218 8.818141 7.500453 5.133913 48 H 6.718156 8.072203 9.856830 7.990622 5.625328 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478450 7.181603 6.118474 1.767023 0.000000 46 H 3.371165 6.436786 6.187898 4.651743 4.332316 47 H 4.719871 6.816329 6.074715 4.766473 4.906616 48 H 3.315584 5.103888 4.705184 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840001159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441470385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000013 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3252. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3252. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 0.000005886 0.000002300 2 9 0.000002978 0.000004419 0.000002050 3 9 -0.000002895 -0.000002572 -0.000001348 4 8 -0.000001154 -0.000001368 -0.000000657 5 7 0.000005106 -0.000001135 -0.000000003 6 7 0.000004609 -0.000003793 -0.000000889 7 7 0.000007476 -0.000002868 -0.000000177 8 7 -0.000001502 0.000001381 0.000000317 9 7 -0.000003723 -0.000007596 -0.000003425 10 6 0.000006551 -0.000005266 -0.000001341 11 6 0.000006482 -0.000001204 0.000000326 12 6 0.000003292 0.000000646 0.000000628 13 6 0.000000239 0.000000760 0.000000278 14 6 -0.000001153 0.000003303 0.000001167 15 6 -0.000004201 0.000003455 0.000000878 16 6 -0.000000979 0.000003264 0.000001152 17 6 -0.000000243 0.000004199 0.000001611 18 6 -0.000001096 0.000001743 0.000000608 19 6 -0.000003132 -0.000006110 -0.000002611 20 6 -0.000001650 -0.000000209 -0.000000252 21 6 -0.000000857 0.000000032 -0.000000127 22 6 -0.000001464 -0.000001831 -0.000000859 23 6 -0.000002757 -0.000004024 -0.000001944 24 6 -0.000003502 -0.000004303 -0.000002183 25 6 -0.000003003 -0.000002388 -0.000001280 26 6 0.000000201 0.000000827 0.000000290 27 6 -0.000001425 -0.000000896 -0.000000463 28 6 -0.000001415 -0.000000870 -0.000000461 29 6 -0.000000115 0.000000997 0.000000352 30 6 0.000001318 0.000002809 0.000001259 31 6 0.000001493 0.000002614 0.000001252 32 1 0.000006859 -0.000006908 -0.000001933 33 1 0.000007132 0.000000913 0.000001199 34 1 -0.000001377 -0.000001213 -0.000000641 35 1 -0.000000115 0.000004882 0.000001911 36 1 0.000000157 0.000005072 0.000002019 37 1 0.000000215 0.000001683 0.000000685 38 1 -0.000000744 -0.000001683 -0.000000727 39 1 -0.000004543 -0.000006002 -0.000002858 40 1 -0.000003614 -0.000002591 -0.000001419 41 1 -0.000002427 -0.000002369 -0.000001224 42 1 -0.000000249 0.000001012 0.000000342 43 1 0.000002459 0.000004242 0.000001929 44 1 0.000004233 0.000002391 0.000001434 45 1 0.000003236 0.000000087 0.000000402 46 1 -0.000005252 0.000001807 0.000000100 47 1 -0.000005190 0.000005193 0.000001433 48 1 -0.000004410 0.000003581 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007596 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000044 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= -3.64D-11 DEPred=-2.16D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.95281569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.495030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103404 6.707352 2 9 0 -1.696992 11.031346 3.033330 3 9 0 2.321678 9.168307 -0.073683 4 8 0 1.177105 8.315067 4.493223 5 7 0 1.079506 11.286941 4.980475 6 7 0 2.365788 11.070331 5.323324 7 7 0 2.157514 13.025858 4.211458 8 7 0 -0.480710 7.326351 6.511796 9 7 0 3.577541 4.015336 12.028178 10 6 0 2.968084 12.140442 4.841950 11 6 0 0.976235 12.449070 4.316311 12 6 0 0.046946 10.313905 5.241103 13 6 0 0.063438 9.133602 4.239867 14 6 0 -1.258353 8.319581 4.396126 15 6 0 -1.263086 7.089965 3.487258 16 6 0 -1.428189 7.895636 5.824557 17 6 0 -2.170588 7.374863 8.072478 18 6 0 -0.877310 7.027771 7.795505 19 6 0 2.820982 4.525320 11.312757 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209784 6.269742 10.078395 22 6 0 0.686046 5.658916 10.933823 23 6 0 1.889903 5.153190 10.432342 24 6 0 2.181787 5.265551 9.070272 25 6 0 1.276011 5.876122 8.223188 26 6 0 0.193145 9.629451 2.812232 27 6 0 1.221571 9.170870 1.995441 28 6 0 1.318250 9.627109 0.694055 29 6 0 0.425108 10.532931 0.153635 30 6 0 -0.603140 11.000379 0.960321 31 6 0 -0.697115 10.542557 2.259214 32 1 0 4.028945 12.289683 4.956848 33 1 0 0.035991 12.825321 3.949128 34 1 0 0.990444 7.853023 5.328549 35 1 0 -2.085184 8.975602 4.125578 36 1 0 -2.727385 7.232322 8.982244 37 1 0 -1.128336 6.670733 10.482282 38 1 0 0.463853 5.576407 11.987644 39 1 0 3.111363 4.873657 8.683868 40 1 0 1.495461 5.957860 7.169244 41 1 0 1.937461 8.463522 2.382121 42 1 0 0.535749 10.864261 -0.867919 43 1 0 -1.327362 11.713835 0.596310 44 1 0 -0.907519 10.831604 5.209950 45 1 0 0.199435 9.921281 6.243553 46 1 0 -0.412947 6.452157 3.721823 47 1 0 -2.178843 6.518878 3.627754 48 1 0 -1.198184 7.387804 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784840 0.000000 5 N 5.382835 3.400830 5.619263 3.013134 0.000000 6 N 6.202828 4.663880 5.722528 3.113441 1.348698 7 N 7.487705 4.497029 5.768022 4.819973 2.185708 8 N 2.551088 5.225519 7.390176 2.792946 4.523880 9 N 9.328286 12.567910 13.213075 9.001407 10.430078 10 C 7.365012 5.124854 5.780560 4.238244 2.077108 11 C 6.296662 3.286658 5.643196 4.142659 1.342506 12 C 3.966934 2.903498 5.893534 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493545 14 C 2.844705 3.066478 5.789313 2.437397 3.822600 15 C 3.752915 3.991092 5.463546 2.909875 5.033095 16 C 1.731084 4.206648 7.104254 2.955661 4.301391 17 C 1.711817 6.243970 9.474008 4.990201 5.952138 18 C 2.538353 6.275253 8.760111 4.096684 5.467546 19 C 8.171469 11.458158 12.306814 7.973115 9.426031 20 C 3.975386 7.547039 9.487663 4.770107 6.243070 21 C 4.688070 8.632357 10.857010 6.107451 7.267967 22 C 6.059507 9.846810 11.668603 6.984097 8.201941 23 C 6.748947 10.107616 11.255406 6.765995 8.246363 24 C 6.284006 9.205106 9.942987 5.590913 7.361970 25 C 4.971932 7.896183 8.987211 4.457676 6.311162 26 C 5.204323 2.363643 3.615496 2.349790 2.869528 27 C 6.352254 3.613391 2.343398 2.640699 3.661744 28 C 7.503184 4.066421 1.344167 4.021822 4.602764 29 C 7.741322 3.611699 2.347519 4.931171 4.929012 30 C 6.834381 2.344108 3.602805 4.781377 4.367500 31 C 5.531724 1.355701 4.055130 3.669497 3.334029 32 H 8.284732 6.170064 6.161493 4.913809 3.115324 33 H 6.208071 2.657115 5.897552 4.684076 2.125844 34 H 4.137668 4.753113 5.717191 0.972675 3.452663 35 H 2.845102 2.360039 6.090267 3.348731 4.011035 36 H 2.442263 7.133292 10.547553 6.047205 6.851752 37 H 4.410327 8.650156 11.382832 6.624781 7.513575 38 H 6.752839 10.705389 12.721198 8.010951 9.060334 39 H 7.106809 9.641887 9.785822 5.757270 7.679438 40 H 4.915328 7.282705 7.965526 3.580345 5.776057 41 H 6.501107 4.497448 2.583663 2.248762 3.931822 42 H 8.765268 4.498088 2.587781 5.970893 5.888806 43 H 7.270605 2.557633 4.499344 5.745425 5.019577 44 H 3.696755 2.323970 6.411789 3.345491 2.051405 45 H 3.625324 3.890271 6.706590 2.568933 2.057892 46 H 4.223604 4.805389 5.409391 2.567831 5.214092 47 H 3.538164 4.576886 6.401156 3.903552 5.931367 48 H 4.648458 3.724720 4.678649 3.272328 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851021 6.688509 0.000000 9 N 9.807974 12.012789 7.606754 0.000000 10 C 1.318946 1.355915 6.152888 10.864191 0.000000 11 C 2.201330 1.318749 5.760650 11.720390 2.083029 12 C 2.440485 3.587388 3.289158 9.909665 3.468228 13 C 3.197752 4.419911 2.953626 9.960088 4.223808 14 C 4.643352 5.818186 2.463187 10.008027 5.714937 15 C 5.690622 6.889107 3.133020 10.287484 6.726463 16 C 4.972342 6.463632 1.301575 8.865606 6.189597 17 C 6.464754 8.097758 2.300820 7.744351 7.717059 18 C 5.742096 7.617913 1.376355 6.843682 7.046272 19 C 8.883563 11.096297 6.464997 1.159436 9.994152 20 C 6.221891 8.289712 2.455756 5.377742 7.517205 21 C 7.231177 9.255817 3.729672 4.819526 8.484357 22 C 7.973873 10.081034 4.867853 3.501387 9.183071 23 C 7.832055 10.037426 5.070811 2.586412 9.013137 24 C 6.911508 9.155929 4.228663 3.501482 8.109321 25 C 6.047862 8.245589 2.849228 4.820530 7.316938 26 C 3.619682 4.165592 4.409662 11.309557 4.257361 27 C 3.998999 4.543968 5.166960 11.523278 4.468924 28 C 4.960883 4.962658 6.509674 12.847518 5.122873 29 C 5.548038 5.067725 7.178361 13.907611 5.570558 30 C 5.277805 4.721617 6.658253 13.739228 5.396335 31 C 4.364481 4.257575 5.336222 12.502398 4.759983 32 H 2.094568 2.144718 6.884005 10.893681 1.077452 33 H 3.224338 2.147066 6.088753 12.467135 3.140598 34 H 3.498953 5.419240 1.960038 8.142845 4.746556 35 H 5.062967 5.866211 3.314875 10.914292 6.005407 36 H 7.352443 8.954758 3.340584 7.705764 8.583125 37 H 7.627595 9.513551 4.076029 5.620161 8.860683 38 H 8.843852 10.901004 5.825755 3.483337 10.020912 39 H 7.088575 9.347227 4.861748 3.484028 8.221133 40 H 5.504748 7.690475 2.492039 5.631846 6.768252 41 H 3.953428 4.920346 4.918833 10.748146 4.542321 42 H 6.459334 5.753493 8.246828 14.915414 6.336205 43 H 6.033085 5.189900 7.413487 14.629168 6.054611 44 H 3.283959 3.899508 3.763477 10.633226 4.107162 45 H 2.619203 4.195460 2.695962 8.930491 3.815047 46 H 5.622607 7.075348 2.924509 9.531926 6.711381 47 H 6.651643 7.841268 3.442872 10.486697 7.717973 48 H 5.879052 6.795462 4.132723 11.228103 6.760452 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439676 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867017 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892140 2.503748 1.499663 2.477768 17 C 7.053996 4.644579 4.772100 3.903873 4.682838 18 C 6.703052 4.263555 4.238171 3.656466 4.325932 19 C 10.730292 8.835609 8.880658 8.881282 9.192141 20 C 7.544520 5.242665 5.249533 4.912655 5.438143 21 C 8.531843 6.310353 6.508820 6.131028 6.724975 22 C 9.485877 7.381357 7.567703 7.321291 7.829326 23 C 9.564020 7.548406 7.584616 7.508225 7.869347 24 C 8.698071 6.686252 6.540797 6.558147 6.809234 25 C 7.652267 5.486105 5.286620 5.199990 5.509034 26 C 3.290249 2.527700 1.516850 2.516212 3.004207 27 C 4.024080 3.636014 2.525889 3.554998 3.567801 28 C 4.604474 4.771116 3.793533 4.696152 4.571912 29 C 4.615539 5.106203 4.334308 5.072642 5.081049 30 C 3.981935 4.383943 3.832050 4.406897 4.702369 31 C 3.265967 3.081813 2.546877 3.134167 3.707939 32 H 3.123257 4.454303 5.118609 6.635634 7.563224 33 H 1.077240 2.824274 3.703251 4.709227 5.898748 34 H 4.706216 2.637002 1.919493 2.478745 3.008490 35 H 4.633966 2.753440 2.157452 1.089591 2.153816 36 H 7.918471 5.584729 5.821828 4.936867 5.688524 37 H 8.708478 6.490296 6.815701 6.306892 7.008871 38 H 10.312389 8.254303 8.534753 8.253614 8.805097 39 H 9.001177 7.130188 6.869215 7.025207 7.145108 40 H 7.109475 4.979062 4.551623 4.566333 4.737960 41 H 4.533171 3.895092 2.722534 3.780233 3.653969 42 H 5.438923 6.153208 5.413662 6.115911 6.037275 43 H 4.436839 5.042086 4.676263 5.095520 5.453612 44 H 2.638810 1.086271 2.183352 2.663766 4.134484 45 H 3.272216 1.087342 2.157241 2.846677 4.213369 46 H 6.184351 4.175262 2.772266 2.157932 1.088373 47 H 6.752466 4.686071 3.498469 2.163384 1.088343 48 H 5.818630 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195419 4.257279 1.426976 2.791332 24 C 5.521226 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479113 3.709049 1.398310 26 C 3.835224 6.191978 5.722554 10.257515 6.734457 27 C 4.828000 7.187682 6.529849 10.533359 7.362486 28 C 6.071489 8.466743 7.874493 11.876165 8.738694 29 C 6.522990 8.911740 8.507681 12.897970 9.517531 30 C 5.829317 8.135357 7.910533 12.681638 9.046928 31 C 4.500260 6.782289 6.560238 11.425883 7.714574 32 H 7.059808 8.502754 7.734148 10.106538 8.040443 33 H 5.473834 7.181817 7.017145 11.439809 8.010348 34 H 2.469337 4.213064 3.202408 7.087681 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825422 2.718317 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876124 4.619405 2.667718 3.397246 40 H 3.756446 4.032821 2.677117 4.580161 2.144447 41 H 4.847728 7.102212 6.268098 9.800322 6.919767 42 H 7.580173 9.971502 9.579682 13.920249 10.585974 43 H 6.474827 8.685090 8.601753 13.554547 9.808962 44 H 3.044462 4.662452 4.599473 9.534946 5.743845 45 H 2.632101 3.930168 3.455479 7.854027 4.314679 46 H 2.745148 4.782143 4.140272 8.473092 5.014247 47 H 2.699053 4.526406 4.395806 9.382527 5.560973 48 H 3.427902 5.713556 5.374893 10.150500 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053637 8.998999 7.884249 6.673719 27 C 8.706289 9.618487 9.368550 8.137983 7.045790 28 C 10.083285 10.999958 10.732053 9.483137 8.411868 29 C 10.820293 11.833705 11.693548 10.504172 9.355618 30 C 10.279734 11.387009 11.407193 10.315783 9.085068 31 C 8.923790 10.050469 10.126103 9.084348 7.825460 32 H 8.968655 9.532381 9.245868 8.346897 7.705932 33 H 8.977969 10.028255 10.214237 9.379801 8.252066 34 H 5.148627 6.027094 5.843528 4.702637 3.516904 35 H 6.802560 8.064262 8.377793 7.511425 6.139610 36 H 2.909711 4.235066 5.267345 5.289225 4.294487 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136408 1.079647 41 H 8.285889 9.086444 8.704402 7.417417 6.422633 42 H 11.894839 12.899586 12.733654 11.524870 10.396044 43 H 10.990771 12.148252 12.253178 11.211713 9.951166 44 H 6.708142 7.877745 8.206298 7.444920 6.197112 45 H 5.311046 6.356349 6.567977 5.796195 4.630473 46 H 6.362433 7.338253 7.212593 6.061896 4.842178 47 H 6.749076 7.894668 8.045012 7.085685 5.785082 48 H 7.780556 8.868228 8.852721 7.736813 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137079 5.135979 5.710392 6.256571 6.252260 33 H 3.395705 4.310163 4.740068 4.451093 3.559757 34 H 3.181704 3.591623 4.973266 5.855020 5.614871 35 H 2.709830 3.938304 4.876800 4.950068 4.039187 36 H 7.234968 8.256369 9.528706 9.938640 9.113831 37 H 8.326463 9.154191 10.513578 11.136010 10.473271 38 H 10.034373 10.646052 12.028439 12.830137 12.335307 39 H 8.099980 8.171439 9.468245 10.583394 10.535057 40 H 5.844670 6.096449 7.444654 8.443679 8.269332 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899256 4.198111 5.176695 5.237502 4.263858 45 H 3.443715 4.433321 5.668793 6.124716 5.451708 46 H 3.360044 3.611571 4.716433 5.485164 5.324320 47 H 3.995881 4.610892 5.522440 5.912926 5.448109 48 H 2.664138 3.038786 3.795164 4.214838 3.949812 31 32 33 34 35 31 C 0.000000 32 H 5.715359 0.000000 33 H 2.933302 4.152841 0.000000 34 H 4.416138 5.390232 5.247621 0.000000 35 H 2.804532 7.004050 4.398960 3.488096 0.000000 36 H 7.763941 9.350332 8.015618 5.249477 5.199870 37 H 9.099221 9.418098 9.050785 5.696314 6.829031 38 H 10.984209 10.354229 10.832708 7.057182 8.936677 39 H 9.376412 8.350454 9.752160 4.963172 8.037913 40 H 7.066487 7.169744 7.724068 2.689766 5.584952 41 H 3.358345 5.063895 5.009629 3.154519 4.414016 42 H 3.376745 6.939896 5.224887 6.904384 5.947380 43 H 2.129402 6.930795 3.786228 6.532395 4.530777 44 H 2.972316 5.153517 2.540628 3.533875 2.451020 45 H 4.130950 4.682958 3.704666 2.395959 3.255704 46 H 4.353315 7.438576 6.392998 2.552156 3.054041 47 H 4.500935 8.579354 6.691785 3.836278 2.508404 48 H 3.199540 7.594360 5.775841 3.651986 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685988 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465912 0.000000 41 H 8.175467 8.844536 10.137704 7.346917 5.421278 42 H 10.993849 12.214004 13.900794 11.565368 9.465189 43 H 9.610822 11.099771 13.062885 11.484724 9.181669 44 H 5.522403 6.720051 8.685326 7.982270 5.776376 45 H 4.826717 5.504167 7.207110 6.317671 4.271451 46 H 5.799768 6.801717 8.358200 6.287631 3.971280 47 H 5.429592 6.936222 8.818155 7.500488 5.133946 48 H 6.718154 8.072205 9.856838 7.990644 5.625348 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658148 6.246966 4.715960 0.000000 45 H 4.478443 7.181598 6.118473 1.767023 0.000000 46 H 3.371173 6.436802 6.187911 4.651739 4.332315 47 H 4.719873 6.816336 6.074722 4.766467 4.906624 48 H 3.315579 5.103899 4.705197 4.427660 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388970 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844862198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6446331314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000023 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2186 1231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2002 60. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000117 0.000005891 0.000002370 2 9 0.000002967 0.000004371 0.000002081 3 9 -0.000002937 -0.000002565 -0.000001291 4 8 -0.000001038 -0.000001443 -0.000000694 5 7 0.000004646 -0.000001521 0.000000153 6 7 0.000004801 -0.000003919 -0.000001059 7 7 0.000007881 -0.000003529 -0.000000697 8 7 -0.000001379 0.000001243 0.000000367 9 7 -0.000003649 -0.000007670 -0.000003364 10 6 0.000006283 -0.000004407 -0.000000943 11 6 0.000006807 -0.000000818 0.000000509 12 6 0.000003334 0.000000684 0.000000616 13 6 0.000000127 0.000000795 0.000000399 14 6 -0.000001130 0.000003257 0.000001061 15 6 -0.000004202 0.000003447 0.000000831 16 6 -0.000000995 0.000003375 0.000001204 17 6 -0.000000188 0.000004224 0.000001635 18 6 -0.000001170 0.000001828 0.000000572 19 6 -0.000003360 -0.000005931 -0.000002832 20 6 -0.000001660 -0.000000208 -0.000000299 21 6 -0.000000837 0.000000040 -0.000000089 22 6 -0.000001355 -0.000001900 -0.000000867 23 6 -0.000002689 -0.000004080 -0.000001870 24 6 -0.000003503 -0.000004321 -0.000002051 25 6 -0.000003036 -0.000002393 -0.000001272 26 6 0.000000092 0.000000827 0.000000374 27 6 -0.000001340 -0.000000940 -0.000000528 28 6 -0.000001406 -0.000000795 -0.000000662 29 6 -0.000000158 0.000000970 0.000000456 30 6 0.000001345 0.000002761 0.000001285 31 6 0.000001456 0.000002713 0.000001107 32 1 0.000006738 -0.000006981 -0.000001912 33 1 0.000007021 0.000000924 0.000001127 34 1 -0.000001396 -0.000001238 -0.000000622 35 1 -0.000000120 0.000004905 0.000001896 36 1 0.000000164 0.000005049 0.000001964 37 1 0.000000213 0.000001686 0.000000675 38 1 -0.000000744 -0.000001678 -0.000000767 39 1 -0.000004565 -0.000006002 -0.000002862 40 1 -0.000003623 -0.000002582 -0.000001448 41 1 -0.000002375 -0.000002411 -0.000001176 42 1 -0.000000247 0.000000993 0.000000370 43 1 0.000002472 0.000004220 0.000001933 44 1 0.000004226 0.000002451 0.000001465 45 1 0.000003242 0.000000061 0.000000400 46 1 -0.000005235 0.000001805 0.000000108 47 1 -0.000005191 0.000005216 0.000001452 48 1 -0.000004407 0.000003594 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007881 RMS 0.000002883 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 0.000000056 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.38D-10 DEPred=-1.50D-11 R=-9.22D+00 Trust test=-9.22D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.60207505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91481 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91850 0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 -0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 -0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24524 0.00000 0.00000 0.00001 0.00001 1.24526 D6 -0.84946 -0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93284 0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34609 -0.00000 0.00000 -0.00004 -0.00004 -1.34613 D15 2.79847 -0.00000 0.00000 -0.00004 -0.00004 2.79843 D16 0.75158 -0.00000 0.00000 -0.00004 -0.00004 0.75154 D17 1.70922 -0.00000 0.00000 -0.00004 -0.00004 1.70918 D18 -0.42940 -0.00000 0.00000 -0.00004 -0.00004 -0.42944 D19 -2.47629 -0.00000 0.00000 -0.00004 -0.00004 -2.47634 D20 -0.00289 -0.00000 0.00000 -0.00001 -0.00001 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00001 0.00001 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00001 -0.00001 0.00586 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D26 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 0.00000 0.00000 0.00000 0.00000 -3.13864 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 -0.00000 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0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.542051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103431 6.707367 2 9 0 -1.697012 11.031334 3.033304 3 9 0 2.321688 9.168295 -0.073669 4 8 0 1.177106 8.315100 4.493241 5 7 0 1.079492 11.286961 4.980482 6 7 0 2.365758 11.070366 5.323401 7 7 0 2.157535 13.025848 4.211446 8 7 0 -0.480709 7.326358 6.511799 9 7 0 3.577542 4.015289 12.028146 10 6 0 2.968075 12.140460 4.842016 11 6 0 0.976252 12.449064 4.316268 12 6 0 0.046922 10.313933 5.241096 13 6 0 0.063431 9.133620 4.239872 14 6 0 -1.258353 8.319588 4.396132 15 6 0 -1.263072 7.089967 3.487270 16 6 0 -1.428187 7.895648 5.824565 17 6 0 -2.170578 7.374887 8.072490 18 6 0 -0.877304 7.027783 7.795511 19 6 0 2.820984 4.525284 11.312732 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209769 6.269748 10.078396 22 6 0 0.686061 5.658910 10.933817 23 6 0 1.889906 5.153167 10.432325 24 6 0 2.181780 5.265524 9.070252 25 6 0 1.276005 5.876107 8.223176 26 6 0 0.193139 9.629455 2.812231 27 6 0 1.221574 9.170873 1.995450 28 6 0 1.318254 9.627096 0.694059 29 6 0 0.425105 10.532903 0.153623 30 6 0 -0.603151 11.000350 0.960299 31 6 0 -0.697127 10.542544 2.259198 32 1 0 4.028931 12.289707 4.956960 33 1 0 0.036024 12.825299 3.949025 34 1 0 0.990442 7.853052 5.328566 35 1 0 -2.085189 8.975600 4.125578 36 1 0 -2.727371 7.232349 8.982259 37 1 0 -1.128311 6.670753 10.482291 38 1 0 0.463876 5.576404 11.987640 39 1 0 3.111347 4.873617 8.683840 40 1 0 1.495445 5.957841 7.169230 41 1 0 1.937469 8.463537 2.382142 42 1 0 0.535746 10.864220 -0.867934 43 1 0 -1.327380 11.713794 0.596276 44 1 0 -0.907541 10.831634 5.209921 45 1 0 0.199391 9.921317 6.243553 46 1 0 -0.412926 6.452170 3.721838 47 1 0 -2.178823 6.518871 3.627770 48 1 0 -1.198175 7.387801 2.442303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382817 3.400856 5.619274 3.013119 0.000000 6 N 6.202786 4.663922 5.722602 3.113447 1.348698 7 N 7.487698 4.497070 5.768005 4.819937 2.185708 8 N 2.551088 5.225530 7.390165 2.792944 4.523885 9 N 9.328286 12.567935 13.213045 9.001403 10.430102 10 C 7.364981 5.124904 5.780618 4.238230 2.077108 11 C 6.296667 3.286684 5.643155 4.142622 1.342506 12 C 3.966918 2.903501 5.893537 2.414940 1.442534 13 C 3.993451 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789311 2.437398 3.822602 15 C 3.752927 3.991086 5.463538 2.909880 5.033095 16 C 1.731084 4.206653 7.104249 2.955658 4.301387 17 C 1.711817 6.243979 9.474000 4.990191 5.952126 18 C 2.538353 6.275266 8.760099 4.096678 5.467544 19 C 8.171468 11.458181 12.306786 7.973111 9.426052 20 C 3.975386 7.547056 9.487646 4.770101 6.243077 21 C 4.688072 8.632376 10.856992 6.107441 7.267967 22 C 6.059509 9.846831 11.668582 6.984088 8.201947 23 C 6.748947 10.107638 11.255381 6.765990 8.246380 24 C 6.284005 9.205126 9.942962 5.590914 7.361995 25 C 4.971930 7.896200 8.987191 4.457677 6.311182 26 C 5.204320 2.363644 3.615496 2.349790 2.869540 27 C 6.352251 3.613391 2.343398 2.640698 3.661752 28 C 7.503182 4.066421 1.344167 4.021821 4.602779 29 C 7.741322 3.611699 2.347519 4.931170 4.929035 30 C 6.834382 2.344107 3.602805 4.781377 4.367529 31 C 5.531724 1.355701 4.055129 3.669497 3.334055 32 H 8.284692 6.170120 6.161584 4.913801 3.115324 33 H 6.208099 2.657117 5.897458 4.684029 2.125844 34 H 4.137657 4.753116 5.717186 0.972676 3.452654 35 H 2.845103 2.360039 6.090269 3.348731 4.011041 36 H 2.442263 7.133302 10.547545 6.047195 6.851737 37 H 4.410330 8.650174 11.382816 6.624767 7.513566 38 H 6.752841 10.705411 12.721176 8.010940 9.060337 39 H 7.106807 9.641907 9.785795 5.757275 7.679471 40 H 4.915324 7.282720 7.965506 3.580353 5.776085 41 H 6.501101 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970892 5.888831 43 H 7.270608 2.557632 4.499343 5.745425 5.019610 44 H 3.696759 2.323964 6.411781 3.345493 2.051406 45 H 3.625286 3.890268 6.706600 2.568939 2.057890 46 H 4.223616 4.805382 5.409374 2.567834 5.214086 47 H 3.538181 4.576883 6.401148 3.903555 5.931368 48 H 4.648467 3.724708 4.678644 3.272337 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688508 0.000000 9 N 9.807963 12.012801 7.606751 0.000000 10 C 1.318946 1.355915 6.152874 10.864176 0.000000 11 C 2.201330 1.318749 5.760660 11.720423 2.083028 12 C 2.440485 3.587388 3.289176 9.909704 3.468227 13 C 3.197770 4.419900 2.953631 9.960095 4.223816 14 C 4.643360 5.818185 2.463185 10.008022 5.714943 15 C 5.690638 6.889098 3.133009 10.287456 6.726472 16 C 4.972326 6.463629 1.301575 8.865604 6.189584 17 C 6.464705 8.097752 2.300820 7.744352 7.717021 18 C 5.742061 7.617910 1.376355 6.843681 7.046243 19 C 8.883548 11.096306 6.464995 1.159436 9.994134 20 C 6.221861 8.289713 2.455755 5.377742 7.517178 21 C 7.231131 9.255815 3.729671 4.819526 8.484316 22 C 7.973833 10.081035 4.867852 3.501387 9.183034 23 C 7.832036 10.037433 5.070809 2.586412 9.013116 24 C 6.911508 9.155939 4.228661 3.501481 8.109315 25 C 6.047858 8.245597 2.849225 4.820530 7.316930 26 C 3.619733 4.165590 4.409662 11.309559 4.257399 27 C 3.999060 4.543951 5.166953 11.523264 4.468965 28 C 4.960957 4.962653 6.509667 12.847501 5.122935 29 C 5.548117 5.067743 7.178358 13.907603 5.570634 30 C 5.277877 4.721651 6.658255 13.739232 5.396410 31 C 4.364539 4.257601 5.336226 12.502408 4.760041 32 H 2.094568 2.144718 6.883982 10.893641 1.077452 33 H 3.224338 2.147066 6.088774 12.467189 3.140598 34 H 3.498947 5.419214 1.960034 8.142843 4.746539 35 H 5.062979 5.866224 3.314876 10.914293 6.005422 36 H 7.352386 8.954752 3.340584 7.705766 8.583080 37 H 7.627534 9.513544 4.076029 5.620161 8.860631 38 H 8.843803 10.901004 5.825754 3.483337 10.020867 39 H 7.088593 9.347242 4.861746 3.484027 8.221141 40 H 5.504766 7.690486 2.492036 5.631846 6.768260 41 H 3.953478 4.920311 4.918823 10.748122 4.542344 42 H 6.459417 5.753515 8.246824 14.915403 6.336288 43 H 6.033156 5.189949 7.413491 14.629179 6.054691 44 H 3.283955 3.899515 3.763513 10.633283 4.107162 45 H 2.619188 4.195462 2.695979 8.930542 3.815038 46 H 5.622617 7.075325 2.924496 9.531893 6.711379 47 H 6.651653 7.841265 3.442855 10.486658 7.717981 48 H 5.879084 6.795457 4.132714 11.228076 6.760476 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867003 3.896915 2.550008 1.529059 0.000000 16 C 5.365620 2.892141 2.503747 1.499663 2.477768 17 C 7.054007 4.644577 4.772096 3.903873 4.682840 18 C 6.703066 4.263568 4.238172 3.656465 4.325925 19 C 10.730323 8.835646 8.880665 8.881278 9.192115 20 C 7.544540 5.242688 5.249537 4.912653 5.438129 21 C 8.531864 6.310371 6.508822 6.131027 6.724965 22 C 9.485902 7.381382 7.567706 7.321289 7.829311 23 C 9.564048 7.548440 7.584622 7.508221 7.869324 24 C 8.698098 6.686291 6.540806 6.558142 6.809206 25 C 7.652290 5.486141 5.286628 5.199985 5.509009 26 C 3.290226 2.527702 1.516850 2.516212 3.004202 27 C 4.024042 3.636016 2.525889 3.554996 3.567796 28 C 4.604440 4.771119 3.793533 4.696150 4.571903 29 C 4.615523 5.106207 4.334308 5.072639 5.081038 30 C 3.981936 4.383947 3.832051 4.406895 4.702358 31 C 3.265969 3.081817 2.546878 3.134166 3.707930 32 H 3.123256 4.454303 5.118622 6.635642 7.563239 33 H 1.077241 2.824274 3.703219 4.709219 5.898720 34 H 4.706195 2.637008 1.919494 2.478743 3.008487 35 H 4.633975 2.753436 2.157452 1.089591 2.153817 36 H 7.918485 5.584725 5.821824 4.936868 5.688527 37 H 8.708496 6.490305 6.815699 6.306893 7.008867 38 H 10.312416 8.254324 8.534755 8.253613 8.805084 39 H 9.001206 7.130233 6.869227 7.025200 7.145075 40 H 7.109496 4.979102 4.551635 4.566326 4.737928 41 H 4.533123 3.895093 2.722534 3.780232 3.653966 42 H 5.438909 6.153212 5.413662 6.115908 6.037262 43 H 4.436855 5.042090 4.676264 5.095518 5.453600 44 H 2.638820 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846667 4.213364 46 H 6.184327 4.175263 2.772264 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818613 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521223 4.938417 3.753467 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257516 6.734458 27 C 4.827997 7.187676 6.529842 10.533345 7.362476 28 C 6.071486 8.466738 7.874486 11.876149 8.738684 29 C 6.522988 8.911739 8.507678 12.897962 9.517527 30 C 5.829317 8.135360 7.910536 12.681643 9.046932 31 C 4.500261 6.782292 6.560242 11.425892 7.714580 32 H 7.059790 8.502700 7.734104 10.106495 8.040397 33 H 5.473848 7.181855 7.017180 11.439861 8.010390 34 H 2.469331 4.213052 3.202400 7.087678 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718320 2.721996 4.570514 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619404 2.667718 3.397246 40 H 3.756441 4.032819 2.677115 4.580161 2.144446 41 H 4.847722 7.102202 6.268086 9.800300 6.919751 42 H 7.580171 9.971501 9.579679 13.920239 10.585968 43 H 6.474828 8.685095 8.601759 13.554558 9.808969 44 H 3.044482 4.662474 4.599508 9.535001 5.743889 45 H 2.632089 3.930149 3.455486 7.854075 4.314705 46 H 2.745149 4.782146 4.140264 8.473060 5.014229 47 H 2.699052 4.526409 4.395795 9.382490 5.560952 48 H 3.427902 5.713558 5.374887 10.150476 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015429 9.053637 8.999000 7.884251 6.673720 27 C 8.706278 9.618475 9.368537 8.137971 7.045780 28 C 10.083274 10.999946 10.732039 9.483122 8.411856 29 C 10.820289 11.833701 11.693541 10.504164 9.355611 30 C 10.279739 11.387015 11.407198 10.315785 9.085069 31 C 8.923798 10.050478 10.126112 9.084356 7.825467 32 H 8.968589 9.532317 9.245823 8.346873 7.705909 33 H 8.978020 10.028309 10.214287 9.379842 8.252101 34 H 5.148616 6.027085 5.843524 4.702639 3.516906 35 H 6.802564 8.064265 8.377794 7.511424 6.139609 36 H 2.909714 4.235069 5.267347 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086423 8.704381 7.417398 6.422617 42 H 11.894835 12.899580 12.733645 11.524859 10.396035 43 H 10.990782 12.148264 12.253188 11.211720 9.951171 44 H 6.708184 7.877793 8.206351 7.444974 6.197163 45 H 5.311062 6.356377 6.568021 5.796249 4.630521 46 H 6.362419 7.338233 7.212564 6.061862 4.842147 47 H 6.749061 7.894645 8.044979 7.085645 5.785045 48 H 7.780547 8.868214 8.852700 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137130 5.136041 5.710481 6.256674 6.252354 33 H 3.395645 4.310082 4.739981 4.451015 3.559701 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234966 8.256363 9.528702 9.938640 9.113834 37 H 8.326462 9.154181 10.513569 11.136008 10.473277 38 H 10.034373 10.646040 12.028426 12.830133 12.335314 39 H 8.099983 8.171427 9.468229 10.583384 10.535058 40 H 5.844672 6.096440 7.444641 8.443670 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176686 5.237493 4.263849 45 H 3.443718 4.433328 5.668801 6.124722 5.451712 46 H 3.360035 3.611558 4.716417 5.485146 5.324305 47 H 3.995878 4.610888 5.522433 5.912916 5.448100 48 H 2.664135 3.038784 3.795157 4.214826 3.949797 31 32 33 34 35 31 C 0.000000 32 H 5.715428 0.000000 33 H 2.933257 4.152841 0.000000 34 H 4.416138 5.390215 5.247597 0.000000 35 H 2.804533 7.004067 4.398965 3.488093 0.000000 36 H 7.763945 9.350268 8.015664 5.249465 5.199872 37 H 9.099228 9.418019 9.050838 5.696300 6.829036 38 H 10.984219 10.354154 10.832767 7.057171 8.936682 39 H 9.376420 8.350449 9.752196 4.963179 8.037911 40 H 7.066492 7.169744 7.724093 2.689778 5.584947 41 H 3.358345 5.063939 5.009548 3.154514 4.414018 42 H 3.376744 6.940010 5.224811 6.904382 5.947381 43 H 2.129402 6.930895 3.786191 6.532395 4.530778 44 H 2.972308 5.153515 2.540644 3.533887 2.451023 45 H 4.130951 4.682945 3.704680 2.395972 3.255687 46 H 4.353303 7.438579 6.392960 2.552153 3.054041 47 H 4.500929 8.579365 6.691770 3.836273 2.508406 48 H 3.199528 7.594394 5.775798 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769027 4.285873 4.942337 2.465912 0.000000 41 H 8.175457 8.844517 10.137682 7.346898 5.421265 42 H 10.993849 12.214003 13.900789 11.565355 9.465178 43 H 9.610829 11.099783 13.062898 11.484730 9.181670 44 H 5.522424 6.720086 8.685372 7.982327 5.776426 45 H 4.826696 5.504167 7.207132 6.317734 4.271508 46 H 5.799772 6.801711 8.358183 6.287591 3.971241 47 H 5.429596 6.936217 8.818136 7.500441 5.133902 48 H 6.718157 8.072202 9.856826 7.990613 5.625320 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478451 7.181605 6.118475 1.767023 0.000000 46 H 3.371163 6.436783 6.187895 4.651745 4.332315 47 H 4.719870 6.816326 6.074712 4.766475 4.906614 48 H 3.315583 5.103885 4.705180 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838718615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440187872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000030 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005903 0.000002280 2 9 0.000002966 0.000004444 0.000002048 3 9 -0.000002868 -0.000002578 -0.000001376 4 8 -0.000001179 -0.000001330 -0.000000640 5 7 0.000005104 -0.000001063 -0.000000049 6 7 0.000004814 -0.000003809 -0.000000742 7 7 0.000007318 -0.000002936 0.000000098 8 7 -0.000001592 0.000001388 0.000000369 9 7 -0.000003748 -0.000007563 -0.000003449 10 6 0.000006553 -0.000005337 -0.000001549 11 6 0.000006558 -0.000001047 0.000000122 12 6 0.000003213 0.000000468 0.000000609 13 6 0.000000354 0.000000725 0.000000257 14 6 -0.000001198 0.000003330 0.000001217 15 6 -0.000004214 0.000003490 0.000000921 16 6 -0.000000908 0.000003170 0.000001146 17 6 -0.000000271 0.000004168 0.000001592 18 6 -0.000001059 0.000001771 0.000000560 19 6 -0.000003142 -0.000006127 -0.000002611 20 6 -0.000001654 -0.000000201 -0.000000233 21 6 -0.000000867 0.000000012 -0.000000110 22 6 -0.000001425 -0.000001831 -0.000000905 23 6 -0.000002751 -0.000004025 -0.000001944 24 6 -0.000003525 -0.000004307 -0.000002144 25 6 -0.000002945 -0.000002398 -0.000001286 26 6 0.000000195 0.000000880 0.000000319 27 6 -0.000001339 -0.000000932 -0.000000512 28 6 -0.000001468 -0.000000874 -0.000000348 29 6 -0.000000107 0.000001018 0.000000301 30 6 0.000001375 0.000002789 0.000001215 31 6 0.000001445 0.000002663 0.000001272 32 1 0.000006854 -0.000006896 -0.000001924 33 1 0.000007121 0.000000869 0.000001204 34 1 -0.000001369 -0.000001209 -0.000000637 35 1 -0.000000154 0.000004902 0.000001908 36 1 0.000000166 0.000005086 0.000002029 37 1 0.000000215 0.000001687 0.000000694 38 1 -0.000000755 -0.000001681 -0.000000711 39 1 -0.000004543 -0.000005994 -0.000002870 40 1 -0.000003608 -0.000002593 -0.000001402 41 1 -0.000002445 -0.000002348 -0.000001241 42 1 -0.000000261 0.000001012 0.000000352 43 1 0.000002448 0.000004240 0.000001940 44 1 0.000004151 0.000002399 0.000001391 45 1 0.000003257 0.000000110 0.000000422 46 1 -0.000005250 0.000001803 0.000000103 47 1 -0.000005186 0.000005176 0.000001420 48 1 -0.000004418 0.000003577 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007563 RMS 0.000002882 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 0.000000057 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.16D-10 DEPred=-2.54D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.29252128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 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1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -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=-2.361080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103405 6.707352 2 9 0 -1.696993 11.031346 3.033329 3 9 0 2.321677 9.168306 -0.073683 4 8 0 1.177104 8.315069 4.493224 5 7 0 1.079506 11.286941 4.980476 6 7 0 2.365787 11.070332 5.323331 7 7 0 2.157517 13.025855 4.211459 8 7 0 -0.480710 7.326352 6.511796 9 7 0 3.577543 4.015336 12.028176 10 6 0 2.968084 12.140441 4.841956 11 6 0 0.976238 12.449068 4.316308 12 6 0 0.046945 10.313907 5.241103 13 6 0 0.063437 9.133603 4.239867 14 6 0 -1.258353 8.319582 4.396127 15 6 0 -1.263086 7.089965 3.487258 16 6 0 -1.428189 7.895636 5.824558 17 6 0 -2.170588 7.374864 8.072478 18 6 0 -0.877310 7.027771 7.795505 19 6 0 2.820983 4.525320 11.312756 20 6 0 0.069019 6.385150 8.712403 21 6 0 -0.209784 6.269741 10.078394 22 6 0 0.686047 5.658915 10.933822 23 6 0 1.889904 5.153190 10.432341 24 6 0 2.181788 5.265553 9.070271 25 6 0 1.276012 5.876124 8.223188 26 6 0 0.193144 9.629451 2.812231 27 6 0 1.221571 9.170870 1.995441 28 6 0 1.318250 9.627108 0.694055 29 6 0 0.425108 10.532930 0.153634 30 6 0 -0.603140 11.000377 0.960319 31 6 0 -0.697116 10.542557 2.259213 32 1 0 4.028946 12.289682 4.956858 33 1 0 0.035996 12.825318 3.949120 34 1 0 0.990443 7.853024 5.328550 35 1 0 -2.085185 8.975602 4.125578 36 1 0 -2.727384 7.232323 8.982244 37 1 0 -1.128336 6.670731 10.482282 38 1 0 0.463853 5.576404 11.987643 39 1 0 3.111365 4.873660 8.683867 40 1 0 1.495462 5.957863 7.169244 41 1 0 1.937461 8.463523 2.382122 42 1 0 0.535749 10.864259 -0.867920 43 1 0 -1.327363 11.713833 0.596308 44 1 0 -0.907520 10.831605 5.209948 45 1 0 0.199431 9.921282 6.243553 46 1 0 -0.412948 6.452158 3.721823 47 1 0 -2.178844 6.518879 3.627754 48 1 0 -1.198185 7.387804 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850258 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646709 4.215435 4.784840 0.000000 5 N 5.382835 3.400832 5.619264 3.013132 0.000000 6 N 6.202825 4.663884 5.722535 3.113442 1.348698 7 N 7.487705 4.497033 5.768021 4.819970 2.185708 8 N 2.551088 5.225520 7.390176 2.792945 4.523879 9 N 9.328286 12.567912 13.213073 9.001406 10.430077 10 C 7.365011 5.124858 5.780565 4.238242 2.077108 11 C 6.296664 3.286660 5.643193 4.142656 1.342506 12 C 3.966934 2.903498 5.893535 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493545 14 C 2.844705 3.066478 5.789313 2.437397 3.822600 15 C 3.752915 3.991091 5.463546 2.909876 5.033095 16 C 1.731084 4.206649 7.104254 2.955661 4.301391 17 C 1.711817 6.243972 9.474008 4.990200 5.952137 18 C 2.538353 6.275255 8.760110 4.096684 5.467545 19 C 8.171469 11.458159 12.306812 7.973115 9.426030 20 C 3.975386 7.547040 9.487662 4.770106 6.243070 21 C 4.688070 8.632359 10.857009 6.107451 7.267967 22 C 6.059507 9.846812 11.668602 6.984096 8.201940 23 C 6.748947 10.107618 11.255404 6.765994 8.246362 24 C 6.284006 9.205107 9.942985 5.590912 7.361968 25 C 4.971932 7.896183 8.987210 4.457675 6.311159 26 C 5.204324 2.363644 3.615496 2.349790 2.869529 27 C 6.352254 3.613391 2.343398 2.640699 3.661745 28 C 7.503184 4.066421 1.344167 4.021822 4.602766 29 C 7.741322 3.611699 2.347519 4.931171 4.929014 30 C 6.834382 2.344107 3.602805 4.781377 4.367503 31 C 5.531725 1.355701 4.055130 3.669497 3.334032 32 H 8.284730 6.170069 6.161501 4.913808 3.115324 33 H 6.208075 2.657115 5.897543 4.684072 2.125844 34 H 4.137667 4.753113 5.717191 0.972675 3.452662 35 H 2.845102 2.360039 6.090268 3.348731 4.011035 36 H 2.442263 7.133294 10.547553 6.047204 6.851751 37 H 4.410327 8.650158 11.382832 6.624781 7.513576 38 H 6.752839 10.705391 12.721197 8.010951 9.060334 39 H 7.106809 9.641887 9.785820 5.757269 7.679435 40 H 4.915328 7.282705 7.965524 3.580343 5.776054 41 H 6.501106 4.497448 2.583663 2.248762 3.931822 42 H 8.765269 4.498088 2.587781 5.970893 5.888809 43 H 7.270606 2.557632 4.499343 5.745425 5.019580 44 H 3.696756 2.323970 6.411789 3.345491 2.051405 45 H 3.625322 3.890271 6.706591 2.568934 2.057892 46 H 4.223604 4.805389 5.409390 2.567832 5.214092 47 H 3.538164 4.576886 6.401156 3.903553 5.931368 48 H 4.648458 3.724719 4.678649 3.272329 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688508 0.000000 9 N 9.807969 12.012785 7.606753 0.000000 10 C 1.318946 1.355915 6.152886 10.864185 0.000000 11 C 2.201330 1.318749 5.760650 11.720389 2.083029 12 C 2.440485 3.587388 3.289159 9.909666 3.468228 13 C 3.197753 4.419911 2.953627 9.960088 4.223809 14 C 4.643353 5.818186 2.463187 10.008027 5.714937 15 C 5.690624 6.889107 3.133020 10.287483 6.726464 16 C 4.972341 6.463631 1.301575 8.865606 6.189596 17 C 6.464750 8.097758 2.300820 7.744351 7.717056 18 C 5.742092 7.617912 1.376355 6.843682 7.046269 19 C 8.883558 11.096293 6.464997 1.159436 9.994146 20 C 6.221887 8.289710 2.455756 5.377742 7.517201 21 C 7.231173 9.255816 3.729672 4.819526 8.484353 22 C 7.973868 10.081033 4.867853 3.501387 9.183067 23 C 7.832050 10.037423 5.070811 2.586412 9.013132 24 C 6.911503 9.155924 4.228663 3.501482 8.109315 25 C 6.047856 8.245585 2.849228 4.820530 7.316932 26 C 3.619687 4.165593 4.409662 11.309557 4.257364 27 C 3.999005 4.543968 5.166959 11.523277 4.468927 28 C 4.960890 4.962659 6.509673 12.847517 5.122878 29 C 5.548045 5.067727 7.178361 13.907611 5.570564 30 C 5.277812 4.721620 6.658254 13.739227 5.396341 31 C 4.364486 4.257577 5.336222 12.502398 4.759988 32 H 2.094568 2.144718 6.884001 10.893672 1.077452 33 H 3.224339 2.147066 6.088754 12.467136 3.140598 34 H 3.498952 5.419238 1.960038 8.142845 4.746554 35 H 5.062968 5.866212 3.314875 10.914292 6.005408 36 H 7.352438 8.954757 3.340584 7.705764 8.583121 37 H 7.627591 9.513552 4.076030 5.620160 8.860681 38 H 8.843848 10.901003 5.825755 3.483337 10.020908 39 H 7.088570 9.347221 4.861748 3.484028 8.221126 40 H 5.504743 7.690470 2.492039 5.631846 6.768246 41 H 3.953433 4.920343 4.918833 10.748144 4.542323 42 H 6.459342 5.753496 8.246828 14.915413 6.336212 43 H 6.033092 5.189905 7.413488 14.629168 6.054617 44 H 3.283959 3.899509 3.763479 10.633229 4.107162 45 H 2.619202 4.195460 2.695962 8.930493 3.815046 46 H 5.622608 7.075347 2.924509 9.531926 6.711381 47 H 6.651644 7.841268 3.442871 10.486696 7.717974 48 H 5.879055 6.795463 4.132723 11.228102 6.760454 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439674 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867016 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892140 2.503748 1.499663 2.477768 17 C 7.053997 4.644579 4.772100 3.903873 4.682838 18 C 6.703052 4.263556 4.238171 3.656466 4.325932 19 C 10.730291 8.835610 8.880658 8.881282 9.192140 20 C 7.544521 5.242665 5.249533 4.912655 5.438143 21 C 8.531844 6.310355 6.508821 6.131029 6.724975 22 C 9.485878 7.381359 7.567703 7.321291 7.829326 23 C 9.564020 7.548407 7.584616 7.508225 7.869347 24 C 8.698069 6.686252 6.540797 6.558147 6.809234 25 C 7.652265 5.486105 5.286619 5.199990 5.509034 26 C 3.290247 2.527700 1.516850 2.516213 3.004207 27 C 4.024077 3.636014 2.525889 3.554998 3.567801 28 C 4.604471 4.771117 3.793533 4.696152 4.571912 29 C 4.615538 5.106204 4.334308 5.072642 5.081049 30 C 3.981935 4.383943 3.832050 4.406897 4.702369 31 C 3.265967 3.081813 2.546878 3.134168 3.707939 32 H 3.123257 4.454303 5.118610 6.635635 7.563226 33 H 1.077240 2.824274 3.703249 4.709227 5.898746 34 H 4.706214 2.637002 1.919493 2.478745 3.008490 35 H 4.633967 2.753439 2.157452 1.089591 2.153816 36 H 7.918472 5.584729 5.821828 4.936867 5.688524 37 H 8.708481 6.490298 6.815702 6.306893 7.008870 38 H 10.312392 8.254305 8.534754 8.253614 8.805097 39 H 9.001174 7.130188 6.869214 7.025207 7.145108 40 H 7.109471 4.979061 4.551622 4.566333 4.737960 41 H 4.533166 3.895092 2.722534 3.780233 3.653969 42 H 5.438922 6.153208 5.413662 6.115911 6.037274 43 H 4.436840 5.042086 4.676263 5.095520 5.453612 44 H 2.638811 1.086272 2.183352 2.663766 4.134484 45 H 3.272216 1.087342 2.157241 2.846676 4.213369 46 H 6.184350 4.175262 2.772266 2.157932 1.088373 47 H 6.752466 4.686071 3.498469 2.163384 1.088343 48 H 5.818629 4.236244 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195419 4.257280 1.426976 2.791332 24 C 5.521226 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479113 3.709049 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734457 27 C 4.828000 7.187681 6.529849 10.533358 7.362485 28 C 6.071489 8.466743 7.874493 11.876164 8.738694 29 C 6.522991 8.911740 8.507681 12.897969 9.517531 30 C 5.829317 8.135358 7.910534 12.681638 9.046929 31 C 4.500260 6.782290 6.560238 11.425883 7.714574 32 H 7.059806 8.502749 7.734143 10.106529 8.040437 33 H 5.473835 7.181821 7.017148 11.439810 8.010351 34 H 2.469337 4.213063 3.202408 7.087681 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825422 2.718316 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876125 4.619405 2.667718 3.397246 40 H 3.756445 4.032821 2.677117 4.580161 2.144447 41 H 4.847727 7.102211 6.268097 9.800321 6.919766 42 H 7.580173 9.971502 9.579682 13.920248 10.585973 43 H 6.474827 8.685091 8.601754 13.554548 9.808962 44 H 3.044463 4.662454 4.599475 9.534949 5.743847 45 H 2.632100 3.930166 3.455479 7.854029 4.314679 46 H 2.745148 4.782143 4.140272 8.473091 5.014246 47 H 2.699053 4.526406 4.395806 9.382526 5.560973 48 H 3.427902 5.713556 5.374893 10.150500 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053637 8.998999 7.884249 6.673718 27 C 8.706289 9.618486 9.368549 8.137982 7.045789 28 C 10.083285 10.999958 10.732052 9.483136 8.411867 29 C 10.820293 11.833705 11.693547 10.504171 9.355617 30 C 10.279735 11.387010 11.407194 10.315782 9.085067 31 C 8.923791 10.050470 10.126103 9.084348 7.825460 32 H 8.968648 9.532374 9.245860 8.346889 7.705925 33 H 8.977973 10.028259 10.214239 9.379801 8.252066 34 H 5.148626 6.027093 5.843528 4.702636 3.516904 35 H 6.802561 8.064262 8.377793 7.511425 6.139610 36 H 2.909711 4.235066 5.267345 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086443 8.704401 7.417415 6.422632 42 H 11.894840 12.899586 12.733654 11.524869 10.396043 43 H 10.990773 12.148253 12.253179 11.211713 9.951166 44 H 6.708145 7.877749 8.206301 7.444922 6.197114 45 H 5.311047 6.356351 6.567979 5.796196 4.630473 46 H 6.362432 7.338253 7.212592 6.061896 4.842177 47 H 6.749076 7.894667 8.045012 7.085685 5.785082 48 H 7.780556 8.868228 8.852721 7.736813 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137084 5.135985 5.710400 6.256580 6.252268 33 H 3.395700 4.310156 4.740061 4.451086 3.559752 34 H 3.181704 3.591623 4.973266 5.855020 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234968 8.256369 9.528706 9.938641 9.113832 37 H 8.326464 9.154192 10.513578 11.136011 10.473272 38 H 10.034374 10.646052 12.028438 12.830137 12.335308 39 H 8.099979 8.171437 9.468243 10.583392 10.535056 40 H 5.844669 6.096448 7.444652 8.443677 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899255 4.198110 5.176694 5.237501 4.263857 45 H 3.443715 4.433322 5.668794 6.124717 5.451709 46 H 3.360044 3.611571 4.716433 5.485163 5.324320 47 H 3.995881 4.610892 5.522440 5.912925 5.448108 48 H 2.664138 3.038786 3.795163 4.214838 3.949811 31 32 33 34 35 31 C 0.000000 32 H 5.715365 0.000000 33 H 2.933298 4.152841 0.000000 34 H 4.416138 5.390230 5.247619 0.000000 35 H 2.804533 7.004052 4.398961 3.488095 0.000000 36 H 7.763942 9.350326 8.015622 5.249476 5.199870 37 H 9.099223 9.418093 9.050791 5.696314 6.829031 38 H 10.984210 10.354222 10.832713 7.057182 8.936677 39 H 9.376412 8.350445 9.752158 4.963171 8.037913 40 H 7.066486 7.169737 7.724065 2.689765 5.584951 41 H 3.358345 5.063899 5.009622 3.154519 4.414016 42 H 3.376745 6.939906 5.224881 6.904384 5.947381 43 H 2.129402 6.930804 3.786225 6.532395 4.530778 44 H 2.972315 5.153517 2.540630 3.533876 2.451020 45 H 4.130950 4.682956 3.704667 2.395959 3.255702 46 H 4.353314 7.438576 6.392995 2.552157 3.054041 47 H 4.500934 8.579355 6.691784 3.836278 2.508404 48 H 3.199540 7.594363 5.775837 3.651987 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685988 2.449231 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465912 0.000000 41 H 8.175466 8.844535 10.137703 7.346915 5.421276 42 H 10.993850 12.214005 13.900794 11.565366 9.465188 43 H 9.610823 11.099773 13.062887 11.484724 9.181668 44 H 5.522405 6.720055 8.685330 7.982272 5.776377 45 H 4.826715 5.504169 7.207112 6.317672 4.271451 46 H 5.799768 6.801717 8.358200 6.287631 3.971280 47 H 5.429591 6.936222 8.818154 7.500488 5.133947 48 H 6.718154 8.072205 9.856838 7.990644 5.625348 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246965 4.715959 0.000000 45 H 4.478444 7.181599 6.118473 1.767023 0.000000 46 H 3.371173 6.436801 6.187910 4.651739 4.332315 47 H 4.719873 6.816335 6.074721 4.766467 4.906623 48 H 3.315580 5.103898 4.705196 4.427660 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388970 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844188723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445657857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000029 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2370 620. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000131 0.000005889 0.000002356 2 9 0.000002978 0.000004362 0.000002084 3 9 -0.000002924 -0.000002570 -0.000001301 4 8 -0.000001066 -0.000001456 -0.000000727 5 7 0.000004678 -0.000001609 0.000000160 6 7 0.000004665 -0.000003876 -0.000001252 7 7 0.000008045 -0.000003499 -0.000000964 8 7 -0.000001416 0.000001258 0.000000313 9 7 -0.000003653 -0.000007675 -0.000003367 10 6 0.000006314 -0.000004368 -0.000000661 11 6 0.000006677 -0.000000903 0.000000727 12 6 0.000003290 0.000000748 0.000000596 13 6 0.000000162 0.000000849 0.000000419 14 6 -0.000001160 0.000003211 0.000001067 15 6 -0.000004187 0.000003463 0.000000838 16 6 -0.000000949 0.000003397 0.000001203 17 6 -0.000000222 0.000004231 0.000001644 18 6 -0.000001153 0.000001832 0.000000585 19 6 -0.000003356 -0.000005925 -0.000002831 20 6 -0.000001641 -0.000000217 -0.000000306 21 6 -0.000000834 0.000000036 -0.000000067 22 6 -0.000001336 -0.000001905 -0.000000870 23 6 -0.000002706 -0.000004072 -0.000001854 24 6 -0.000003512 -0.000004316 -0.000002050 25 6 -0.000003034 -0.000002401 -0.000001278 26 6 0.000000057 0.000000827 0.000000383 27 6 -0.000001371 -0.000000922 -0.000000514 28 6 -0.000001434 -0.000000780 -0.000000642 29 6 -0.000000135 0.000000958 0.000000441 30 6 0.000001364 0.000002751 0.000001273 31 6 0.000001497 0.000002649 0.000001165 32 1 0.000006756 -0.000006962 -0.000001939 33 1 0.000007017 0.000000930 0.000001122 34 1 -0.000001377 -0.000001237 -0.000000633 35 1 -0.000000115 0.000004904 0.000001898 36 1 0.000000158 0.000005041 0.000001971 37 1 0.000000206 0.000001691 0.000000676 38 1 -0.000000747 -0.000001673 -0.000000776 39 1 -0.000004561 -0.000006006 -0.000002869 40 1 -0.000003624 -0.000002582 -0.000001452 41 1 -0.000002370 -0.000002415 -0.000001174 42 1 -0.000000251 0.000000994 0.000000376 43 1 0.000002458 0.000004230 0.000001932 44 1 0.000004278 0.000002443 0.000001471 45 1 0.000003240 0.000000072 0.000000379 46 1 -0.000005241 0.000001809 0.000000102 47 1 -0.000005187 0.000005208 0.000001446 48 1 -0.000004408 0.000003588 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008045 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000066 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= 1.46D-10 DEPred=-2.36D-11 R=-6.18D+00 Trust test=-6.18D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.83479369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587047D-03 Quartic linear search produced a step of -0.94835. Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 0.00000 2.19102 R16 2.03609 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A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12752 0.00000 -0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 -0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 -0.00000 -0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 -0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00141 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02856 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 0.00000 -3.11956 D108 0.00113 0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 -0.00000 0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D119 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.243642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103432 6.707365 2 9 0 -1.697015 11.031336 3.033304 3 9 0 2.321682 9.168298 -0.073674 4 8 0 1.177105 8.315101 4.493237 5 7 0 1.079494 11.286954 4.980488 6 7 0 2.365756 11.070359 5.323421 7 7 0 2.157545 13.025839 4.211460 8 7 0 -0.480710 7.326353 6.511794 9 7 0 3.577546 4.015303 12.028150 10 6 0 2.968079 12.140450 4.842037 11 6 0 0.976261 12.449055 4.316270 12 6 0 0.046919 10.313929 5.241096 13 6 0 0.063428 9.133619 4.239869 14 6 0 -1.258354 8.319585 4.396128 15 6 0 -1.263071 7.089964 3.487266 16 6 0 -1.428188 7.895644 5.824561 17 6 0 -2.170576 7.374889 8.072489 18 6 0 -0.877304 7.027781 7.795508 19 6 0 2.820987 4.525294 11.312735 20 6 0 0.069025 6.385152 8.712400 21 6 0 -0.209767 6.269754 10.078394 22 6 0 0.686064 5.658919 10.933817 23 6 0 1.889908 5.153174 10.432326 24 6 0 2.181781 5.265525 9.070253 25 6 0 1.276005 5.876106 8.223175 26 6 0 0.193136 9.629456 2.812229 27 6 0 1.221569 9.170875 1.995446 28 6 0 1.318248 9.627100 0.694055 29 6 0 0.425099 10.532908 0.153621 30 6 0 -0.603156 11.000354 0.960298 31 6 0 -0.697131 10.542547 2.259197 32 1 0 4.028934 12.289696 4.956990 33 1 0 0.036037 12.825291 3.949018 34 1 0 0.990440 7.853050 5.328559 35 1 0 -2.085191 8.975596 4.125574 36 1 0 -2.727368 7.232356 8.982259 37 1 0 -1.128309 6.670760 10.482289 38 1 0 0.463879 5.576417 11.987640 39 1 0 3.111347 4.873617 8.683841 40 1 0 1.495445 5.957836 7.169229 41 1 0 1.937464 8.463538 2.382136 42 1 0 0.535740 10.864226 -0.867936 43 1 0 -1.327384 11.713799 0.596277 44 1 0 -0.907542 10.831633 5.209919 45 1 0 0.199384 9.921309 6.243551 46 1 0 -0.412923 6.452170 3.721832 47 1 0 -2.178820 6.518865 3.627766 48 1 0 -1.198176 7.387799 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626147 5.410559 0.000000 4 O 4.646701 4.215436 4.784839 0.000000 5 N 5.382810 3.400862 5.619279 3.013114 0.000000 6 N 6.202774 4.663932 5.722623 3.113445 1.348698 7 N 7.487692 4.497080 5.768010 4.819929 2.185708 8 N 2.551088 5.225533 7.390166 2.792946 4.523881 9 N 9.328286 12.567934 13.213051 9.001405 10.430087 10 C 7.364971 5.124914 5.780634 4.238224 2.077108 11 C 6.296664 3.286690 5.643149 4.142612 1.342506 12 C 3.966912 2.903502 5.893539 2.414938 1.442534 13 C 3.993449 2.855922 4.869042 1.405149 2.493543 14 C 2.844706 3.066482 5.789310 2.437398 3.822602 15 C 3.752930 3.991091 5.463536 2.909879 5.033096 16 C 1.731084 4.206655 7.104249 2.955659 4.301385 17 C 1.711817 6.243977 9.474000 4.990191 5.952116 18 C 2.538353 6.275266 8.760100 4.096679 5.467536 19 C 8.171469 11.458181 12.306791 7.973113 9.426038 20 C 3.975386 7.547056 9.487648 4.770102 6.243067 21 C 4.688071 8.632374 10.856993 6.107441 7.267953 22 C 6.059508 9.846829 11.668584 6.984088 8.201932 23 C 6.748947 10.107638 11.255385 6.765992 8.246367 24 C 6.284005 9.205128 9.942968 5.590917 7.361985 25 C 4.971931 7.896203 8.987196 4.457681 6.311174 26 C 5.204318 2.363644 3.615496 2.349790 2.869544 27 C 6.352249 3.613391 2.343398 2.640699 3.661756 28 C 7.503180 4.066421 1.344167 4.021821 4.602785 29 C 7.741320 3.611699 2.347519 4.931170 4.929042 30 C 6.834380 2.344107 3.602805 4.781377 4.367536 31 C 5.531721 1.355701 4.055129 3.669497 3.334061 32 H 8.284680 6.170132 6.161608 4.913797 3.115323 33 H 6.208099 2.657117 5.897442 4.684017 2.125843 34 H 4.137657 4.753117 5.717185 0.972676 3.452649 35 H 2.845102 2.360044 6.090267 3.348731 4.011045 36 H 2.442263 7.133298 10.547545 6.047194 6.851725 37 H 4.410329 8.650169 11.382815 6.624766 7.513551 38 H 6.752840 10.705407 12.721177 8.010940 9.060320 39 H 7.106808 9.641910 9.785803 5.757280 7.679463 40 H 4.915326 7.282725 7.965512 3.580359 5.776081 41 H 6.501100 4.497448 2.583663 2.248761 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888839 43 H 7.270606 2.557632 4.499343 5.745425 5.019618 44 H 3.696756 2.323962 6.411780 3.345492 2.051406 45 H 3.625275 3.890267 6.706603 2.568938 2.057889 46 H 4.223621 4.805386 5.409371 2.567833 5.214083 47 H 3.538185 4.576890 6.401147 3.903554 5.931369 48 H 4.648469 3.724714 4.678643 3.272338 5.180116 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.850998 6.688503 0.000000 9 N 9.807938 12.012777 7.606752 0.000000 10 C 1.318946 1.355915 6.152866 10.864147 0.000000 11 C 2.201330 1.318749 5.760657 11.720408 2.083028 12 C 2.440485 3.587387 3.289176 9.909698 3.468227 13 C 3.197774 4.419899 2.953632 9.960096 4.223817 14 C 4.643361 5.818187 2.463185 10.008023 5.714943 15 C 5.690641 6.889099 3.133008 10.287459 6.726473 16 C 4.972320 6.463627 1.301575 8.865605 6.189579 17 C 6.464688 8.097741 2.300820 7.744352 7.717005 18 C 5.742045 7.617900 1.376355 6.843681 7.046229 19 C 8.883523 11.096284 6.464996 1.159436 9.994106 20 C 6.221842 8.289698 2.455755 5.377742 7.517159 21 C 7.231106 9.255796 3.729672 4.819526 8.484292 22 C 7.973807 10.081014 4.867852 3.501387 9.183007 23 C 7.832013 10.037413 5.070810 2.586412 9.013091 24 C 6.911490 9.155923 4.228662 3.501482 8.109295 25 C 6.047842 8.245584 2.849226 4.820530 7.316913 26 C 3.619747 4.165594 4.409664 11.309560 4.257408 27 C 3.999077 4.543954 5.166955 11.523268 4.468976 28 C 4.960977 4.962660 6.509668 12.847506 5.122950 29 C 5.548137 5.067754 7.178359 13.907607 5.570653 30 C 5.277895 4.721664 6.658257 13.739234 5.396427 31 C 4.364554 4.257611 5.336228 12.502409 4.760054 32 H 2.094568 2.144718 6.883972 10.893605 1.077452 33 H 3.224338 2.147066 6.088774 12.467178 3.140598 34 H 3.498942 5.419206 1.960035 8.142846 4.746531 35 H 5.062983 5.866230 3.314876 10.914293 6.005427 36 H 7.352365 8.954739 3.340584 7.705765 8.583061 37 H 7.627508 9.513525 4.076029 5.620161 8.860606 38 H 8.843775 10.900980 5.825754 3.483337 10.020838 39 H 7.088578 9.347227 4.861747 3.484027 8.221122 40 H 5.504756 7.690478 2.492037 5.631847 6.768249 41 H 3.953492 4.920310 4.918824 10.748128 4.542351 42 H 6.459438 5.753528 8.246825 14.915407 6.336308 43 H 6.033174 5.189964 7.413493 14.629180 6.054709 44 H 3.283954 3.899516 3.763516 10.633280 4.107162 45 H 2.619184 4.195461 2.695975 8.930536 3.815036 46 H 5.622616 7.075321 2.924496 9.531898 6.711375 47 H 6.651655 7.841267 3.442852 10.486659 7.717981 48 H 5.879092 6.795462 4.132714 11.228081 6.760482 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439654 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867002 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477768 17 C 7.054001 4.644570 4.772094 3.903873 4.682843 18 C 6.703060 4.263564 4.238172 3.656465 4.325926 19 C 10.730309 8.835641 8.880666 8.881279 9.192118 20 C 7.544532 5.242683 5.249537 4.912654 5.438130 21 C 8.531852 6.310364 6.508820 6.131027 6.724966 22 C 9.485889 7.381375 7.567705 7.321289 7.829313 23 C 9.564036 7.548435 7.584623 7.508222 7.869326 24 C 8.698088 6.686289 6.540808 6.558144 6.809209 25 C 7.652282 5.486139 5.286631 5.199986 5.509011 26 C 3.290223 2.527702 1.516850 2.516212 3.004203 27 C 4.024036 3.636017 2.525889 3.554995 3.567794 28 C 4.604436 4.771121 3.793533 4.696150 4.571903 29 C 4.615522 5.106209 4.334309 5.072640 5.081040 30 C 3.981938 4.383948 3.832051 4.406896 4.702362 31 C 3.265970 3.081818 2.546879 3.134168 3.707934 32 H 3.123257 4.454303 5.118625 6.635643 7.563241 33 H 1.077240 2.824273 3.703213 4.709219 5.898718 34 H 4.706187 2.637008 1.919494 2.478741 3.008484 35 H 4.633980 2.753438 2.157452 1.089591 2.153817 36 H 7.918477 5.584717 5.821822 4.936868 5.688531 37 H 8.708484 6.490296 6.815696 6.306892 7.008869 38 H 10.312401 8.254316 8.534753 8.253612 8.805086 39 H 9.001197 7.130232 6.869230 7.025203 7.145077 40 H 7.109491 4.979104 4.551639 4.566328 4.737929 41 H 4.533115 3.895094 2.722533 3.780230 3.653963 42 H 5.438908 6.153214 5.413663 6.115909 6.037264 43 H 4.436860 5.042091 4.676264 5.095520 5.453605 44 H 2.638821 1.086271 2.183353 2.663777 4.134492 45 H 3.272224 1.087342 2.157240 2.846664 4.213360 46 H 6.184321 4.175261 2.772263 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818614 4.236245 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191974 5.722554 10.257518 6.734459 27 C 4.827996 7.187675 6.529842 10.533349 7.362478 28 C 6.071486 8.466737 7.874487 11.876153 8.738686 29 C 6.522989 8.911738 8.507678 12.897965 9.517529 30 C 5.829318 8.135358 7.910536 12.681644 9.046933 31 C 4.500262 6.782291 6.560243 11.425893 7.714581 32 H 7.059784 8.502681 7.734087 10.106461 8.040374 33 H 5.473850 7.181854 7.017178 11.439852 8.010386 34 H 2.469331 4.213053 3.202401 7.087681 3.801856 35 H 2.117664 4.260010 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718319 2.721995 4.570514 2.155849 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580162 2.144446 41 H 4.847722 7.102201 6.268087 9.800305 6.919754 42 H 7.580172 9.971500 9.579679 13.920242 10.585970 43 H 6.474830 8.685094 8.601759 13.554558 9.808970 44 H 3.044484 4.662471 4.599508 9.534999 5.743888 45 H 2.632083 3.930137 3.455478 7.854069 4.314698 46 H 2.745150 4.782151 4.140267 8.473065 5.014232 47 H 2.699050 4.526411 4.395794 9.382491 5.560951 48 H 3.427902 5.713560 5.374888 10.150480 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015429 9.053637 8.999001 7.884254 6.673724 27 C 8.706279 9.618476 9.368540 8.137976 7.045785 28 C 10.083275 10.999947 10.732042 9.483127 8.411860 29 C 10.820289 11.833701 11.693544 10.504169 9.355615 30 C 10.279738 11.387014 11.407199 10.315788 9.085073 31 C 8.923796 10.050477 10.126113 9.084359 7.825470 32 H 8.968560 9.532284 9.245792 8.346848 7.705888 33 H 8.978014 10.028301 10.214279 9.379835 8.252097 34 H 5.148617 6.027086 5.843527 4.702642 3.516910 35 H 6.802563 8.064265 8.377794 7.511426 6.139610 36 H 2.909713 4.235068 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086426 8.704386 7.417404 6.422622 42 H 11.894835 12.899581 12.733648 11.524864 10.396039 43 H 10.990780 12.148262 12.253189 11.211723 9.951174 44 H 6.708180 7.877789 8.206349 7.444975 6.197164 45 H 5.311053 6.356368 6.568015 5.796246 4.630518 46 H 6.362423 7.338238 7.212569 6.061865 4.842150 47 H 6.749061 7.894646 8.044979 7.085644 5.785044 48 H 7.780549 8.868217 8.852703 7.736790 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137142 5.136057 5.710504 6.256699 6.252376 33 H 3.395634 4.310067 4.739966 4.451003 3.559692 34 H 3.181703 3.591619 4.973263 5.855017 5.614871 35 H 2.709831 3.938305 4.876800 4.950069 4.039189 36 H 7.234964 8.256362 9.528700 9.938638 9.113832 37 H 8.326459 9.154180 10.513568 11.136006 10.473274 38 H 10.034371 10.646040 12.028426 12.830133 12.335312 39 H 8.099988 8.171434 9.468236 10.583390 10.535063 40 H 5.844678 6.096447 7.444647 8.443676 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198103 5.176685 5.237491 4.263847 45 H 3.443718 4.433330 5.668803 6.124724 5.451713 46 H 3.360035 3.611556 4.716415 5.485147 5.324307 47 H 3.995879 4.610887 5.522434 5.912919 5.448105 48 H 2.664137 3.038784 3.795157 4.214828 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715444 0.000000 33 H 2.933249 4.152842 0.000000 34 H 4.416138 5.390207 5.247590 0.000000 35 H 2.804534 7.004073 4.398969 3.488093 0.000000 36 H 7.763942 9.350245 8.015662 5.249465 5.199871 37 H 9.099225 9.417988 9.050832 5.696300 6.829034 38 H 10.984216 10.354118 10.832759 7.057172 8.936680 39 H 9.376424 8.350426 9.752189 4.963183 8.037913 40 H 7.066497 7.169729 7.724090 2.689783 5.584950 41 H 3.358345 5.063951 5.009533 3.154514 4.414015 42 H 3.376745 6.940038 5.224798 6.904381 5.947381 43 H 2.129402 6.930917 3.786186 6.532395 4.530780 44 H 2.972306 5.153515 2.540646 3.533889 2.451027 45 H 4.130951 4.682942 3.704682 2.395972 3.255685 46 H 4.353305 7.438576 6.392953 2.552149 3.054041 47 H 4.500934 8.579367 6.691771 3.836268 2.508407 48 H 3.199533 7.594403 5.775795 3.651986 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175456 8.844517 10.137684 7.346906 5.421271 42 H 10.993848 12.214000 13.900788 11.565362 9.465184 43 H 9.610826 11.099779 13.062895 11.484734 9.181676 44 H 5.522419 6.720080 8.685367 7.982328 5.776430 45 H 4.826683 5.504156 7.207122 6.317733 4.271508 46 H 5.799779 6.801715 8.358188 6.287594 3.971243 47 H 5.429600 6.936218 8.818138 7.500440 5.133900 48 H 6.718159 8.072203 9.856829 7.990617 5.625323 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246955 4.715949 0.000000 45 H 4.478454 7.181607 6.118476 1.767023 0.000000 46 H 3.371158 6.436783 6.187898 4.651747 4.332311 47 H 4.719867 6.816329 6.074719 4.766479 4.906609 48 H 3.315580 5.103888 4.705186 4.427661 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838523982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439993294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000009 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000028 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2382 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3556 3308. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000082 0.000005856 0.000002298 2 9 0.000002971 0.000004372 0.000002088 3 9 -0.000002896 -0.000002573 -0.000001334 4 8 -0.000001153 -0.000001525 -0.000000733 5 7 0.000004836 -0.000001536 0.000000091 6 7 0.000004792 -0.000003947 -0.000001433 7 7 0.000007911 -0.000003416 -0.000000737 8 7 -0.000001521 0.000001359 0.000000382 9 7 -0.000003716 -0.000007616 -0.000003425 10 6 0.000006358 -0.000004564 -0.000000766 11 6 0.000006580 -0.000000745 0.000000762 12 6 0.000003136 0.000000574 0.000000598 13 6 0.000000382 0.000000808 0.000000458 14 6 -0.000001266 0.000003237 0.000001085 15 6 -0.000004218 0.000003494 0.000000882 16 6 -0.000000819 0.000003285 0.000001200 17 6 -0.000000251 0.000004206 0.000001632 18 6 -0.000001095 0.000001826 0.000000530 19 6 -0.000003230 -0.000006029 -0.000002700 20 6 -0.000001639 -0.000000213 -0.000000298 21 6 -0.000000858 0.000000011 -0.000000074 22 6 -0.000001361 -0.000001870 -0.000000890 23 6 -0.000002745 -0.000004041 -0.000001918 24 6 -0.000003533 -0.000004305 -0.000002085 25 6 -0.000002989 -0.000002384 -0.000001269 26 6 0.000000097 0.000000856 0.000000422 27 6 -0.000001281 -0.000000951 -0.000000578 28 6 -0.000001493 -0.000000791 -0.000000480 29 6 -0.000000114 0.000000971 0.000000375 30 6 0.000001446 0.000002741 0.000001189 31 6 0.000001436 0.000002714 0.000001246 32 1 0.000006768 -0.000006922 -0.000001956 33 1 0.000007020 0.000000910 0.000001158 34 1 -0.000001325 -0.000001175 -0.000000613 35 1 -0.000000153 0.000004955 0.000001897 36 1 0.000000165 0.000005053 0.000001986 37 1 0.000000210 0.000001683 0.000000687 38 1 -0.000000752 -0.000001681 -0.000000745 39 1 -0.000004548 -0.000006003 -0.000002873 40 1 -0.000003614 -0.000002587 -0.000001432 41 1 -0.000002390 -0.000002392 -0.000001190 42 1 -0.000000264 0.000001001 0.000000392 43 1 0.000002442 0.000004237 0.000001952 44 1 0.000004172 0.000002375 0.000001379 45 1 0.000003267 0.000000174 0.000000429 46 1 -0.000005255 0.000001803 0.000000111 47 1 -0.000005191 0.000005188 0.000001414 48 1 -0.000004402 0.000003578 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007911 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000043 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.31D-10 DEPred=-2.24D-11 R= 5.86D+00 Trust test= 5.86D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.49249037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587036D-03 Quartic linear search produced a step of -0.06423. Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92502 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 -0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 -0.00000 0.00000 -0.00000 2.60986 R36 2.04200 0.00000 -0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 -0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 -0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 -0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 -0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 -0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 -0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 0.00000 0.00000 1.89837 A21 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A22 1.92780 0.00000 -0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 -0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 -0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 -0.00000 0.00000 0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 -0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 -0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.637256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103432 6.707365 2 9 0 -1.697014 11.031336 3.033306 3 9 0 2.321683 9.168299 -0.073674 4 8 0 1.177106 8.315100 4.493237 5 7 0 1.079494 11.286956 4.980486 6 7 0 2.365758 11.070359 5.323411 7 7 0 2.157541 13.025842 4.211455 8 7 0 -0.480710 7.326353 6.511795 9 7 0 3.577543 4.015299 12.028151 10 6 0 2.968078 12.140453 4.842029 11 6 0 0.976257 12.449059 4.316272 12 6 0 0.046921 10.313929 5.241096 13 6 0 0.063430 9.133619 4.239869 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263069 7.089964 3.487267 16 6 0 -1.428187 7.895645 5.824561 17 6 0 -2.170577 7.374889 8.072489 18 6 0 -0.877304 7.027782 7.795508 19 6 0 2.820985 4.525291 11.312735 20 6 0 0.069024 6.385152 8.712400 21 6 0 -0.209767 6.269754 10.078395 22 6 0 0.686063 5.658918 10.933818 23 6 0 1.889907 5.153172 10.432327 24 6 0 2.181779 5.265523 9.070253 25 6 0 1.276004 5.876105 8.223176 26 6 0 0.193137 9.629456 2.812229 27 6 0 1.221570 9.170875 1.995446 28 6 0 1.318249 9.627100 0.694056 29 6 0 0.425100 10.532908 0.153623 30 6 0 -0.603155 11.000354 0.960300 31 6 0 -0.697130 10.542547 2.259198 32 1 0 4.028933 12.289699 4.956977 33 1 0 0.036032 12.825294 3.949025 34 1 0 0.990443 7.853050 5.328560 35 1 0 -2.085190 8.975595 4.125574 36 1 0 -2.727369 7.232355 8.982258 37 1 0 -1.128309 6.670761 10.482289 38 1 0 0.463878 5.576416 11.987641 39 1 0 3.111346 4.873614 8.683842 40 1 0 1.495444 5.957834 7.169229 41 1 0 1.937465 8.463538 2.382137 42 1 0 0.535741 10.864227 -0.867934 43 1 0 -1.327384 11.713799 0.596279 44 1 0 -0.907541 10.831632 5.209920 45 1 0 0.199387 9.921310 6.243552 46 1 0 -0.412921 6.452170 3.721833 47 1 0 -2.178818 6.518865 3.627767 48 1 0 -1.198175 7.387798 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626147 5.410559 0.000000 4 O 4.646702 4.215436 4.784838 0.000000 5 N 5.382811 3.400860 5.619276 3.013115 0.000000 6 N 6.202777 4.663927 5.722613 3.113444 1.348698 7 N 7.487693 4.497075 5.768007 4.819931 2.185708 8 N 2.551088 5.225531 7.390167 2.792946 4.523882 9 N 9.328286 12.567934 13.213052 9.001406 10.430092 10 C 7.364973 5.124910 5.780628 4.238226 2.077108 11 C 6.296663 3.286688 5.643153 4.142616 1.342506 12 C 3.966913 2.903501 5.893538 2.414939 1.442534 13 C 3.993449 2.855921 4.869041 1.405149 2.493543 14 C 2.844706 3.066481 5.789309 2.437398 3.822602 15 C 3.752930 3.991090 5.463536 2.909879 5.033095 16 C 1.731084 4.206654 7.104249 2.955659 4.301385 17 C 1.711817 6.243976 9.474000 4.990192 5.952118 18 C 2.538353 6.275265 8.760100 4.096680 5.467538 19 C 8.171468 11.458180 12.306792 7.973114 9.426043 20 C 3.975386 7.547055 9.487649 4.770103 6.243069 21 C 4.688071 8.632372 10.856993 6.107442 7.267956 22 C 6.059508 9.846828 11.668585 6.984089 8.201936 23 C 6.748947 10.107637 11.255386 6.765993 8.246371 24 C 6.284005 9.205127 9.942969 5.590918 7.361989 25 C 4.971930 7.896201 8.987196 4.457682 6.311178 26 C 5.204318 2.363644 3.615496 2.349790 2.869542 27 C 6.352249 3.613391 2.343398 2.640698 3.661754 28 C 7.503180 4.066421 1.344167 4.021821 4.602783 29 C 7.741319 3.611699 2.347519 4.931170 4.929039 30 C 6.834379 2.344107 3.602805 4.781377 4.367533 31 C 5.531720 1.355701 4.055130 3.669497 3.334058 32 H 8.284683 6.170126 6.161598 4.913798 3.115324 33 H 6.208096 2.657118 5.897450 4.684022 2.125843 34 H 4.137658 4.753116 5.717185 0.972676 3.452651 35 H 2.845102 2.360042 6.090266 3.348732 4.011045 36 H 2.442263 7.133297 10.547545 6.047195 6.851727 37 H 4.410329 8.650168 11.382816 6.624767 7.513554 38 H 6.752840 10.705406 12.721178 8.010941 9.060324 39 H 7.106808 9.641909 9.785804 5.757281 7.679467 40 H 4.915325 7.282724 7.965513 3.580360 5.776084 41 H 6.501100 4.497448 2.583663 2.248761 3.931821 42 H 8.765266 4.498087 2.587781 5.970892 5.888836 43 H 7.270604 2.557632 4.499343 5.745425 5.019614 44 H 3.696755 2.323962 6.411781 3.345493 2.051406 45 H 3.625277 3.890266 6.706601 2.568939 2.057890 46 H 4.223621 4.805385 5.409370 2.567832 5.214083 47 H 3.538185 4.576889 6.401146 3.903553 5.931369 48 H 4.648469 3.724714 4.678643 3.272338 5.180115 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851002 6.688505 0.000000 9 N 9.807948 12.012786 7.606752 0.000000 10 C 1.318946 1.355915 6.152870 10.864158 0.000000 11 C 2.201330 1.318749 5.760658 11.720413 2.083028 12 C 2.440485 3.587388 3.289176 9.909700 3.468228 13 C 3.197771 4.419899 2.953632 9.960096 4.223817 14 C 4.643360 5.818186 2.463185 10.008023 5.714943 15 C 5.690638 6.889098 3.133008 10.287458 6.726473 16 C 4.972322 6.463628 1.301575 8.865604 6.189581 17 C 6.464694 8.097744 2.300820 7.744352 7.717010 18 C 5.742051 7.617903 1.376355 6.843681 7.046234 19 C 8.883533 11.096292 6.464995 1.159436 9.994117 20 C 6.221849 8.289703 2.455755 5.377742 7.517166 21 C 7.231115 9.255801 3.729671 4.819526 8.484300 22 C 7.973816 10.081020 4.867852 3.501387 9.183016 23 C 7.832022 10.037420 5.070809 2.586412 9.013100 24 C 6.911498 9.155930 4.228661 3.501482 8.109304 25 C 6.047850 8.245590 2.849226 4.820530 7.316921 26 C 3.619740 4.165592 4.409664 11.309561 4.257404 27 C 3.999069 4.543952 5.166955 11.523269 4.468972 28 C 4.960967 4.962656 6.509668 12.847507 5.122945 29 C 5.548127 5.067749 7.178359 13.907607 5.570646 30 C 5.277886 4.721658 6.658256 13.739234 5.396420 31 C 4.364547 4.257606 5.336227 12.502409 4.760049 32 H 2.094568 2.144718 6.883977 10.893620 1.077452 33 H 3.224338 2.147066 6.088773 12.467181 3.140598 34 H 3.498943 5.419209 1.960037 8.142846 4.746534 35 H 5.062982 5.866229 3.314876 10.914293 6.005426 36 H 7.352373 8.954742 3.340584 7.705765 8.583067 37 H 7.627516 9.513529 4.076029 5.620161 8.860613 38 H 8.843785 10.900986 5.825754 3.483337 10.020847 39 H 7.088586 9.347235 4.861747 3.484027 8.221132 40 H 5.504762 7.690483 2.492037 5.631847 6.768256 41 H 3.953485 4.920310 4.918825 10.748129 4.542349 42 H 6.459428 5.753522 8.246825 14.915408 6.336300 43 H 6.033165 5.189957 7.413492 14.629180 6.054702 44 H 3.283955 3.899516 3.763515 10.633280 4.107162 45 H 2.619186 4.195462 2.695976 8.930537 3.815037 46 H 5.622614 7.075321 2.924496 9.531896 6.711375 47 H 6.651653 7.841266 3.442852 10.486657 7.717981 48 H 5.879088 6.795460 4.132714 11.228080 6.760480 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439656 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867004 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477768 17 C 7.054001 4.644571 4.772094 3.903873 4.682842 18 C 6.703061 4.263564 4.238172 3.656465 4.325925 19 C 10.730313 8.835642 8.880666 8.881279 9.192117 20 C 7.544534 5.242684 5.249537 4.912653 5.438130 21 C 8.531854 6.310365 6.508820 6.131027 6.724966 22 C 9.485891 7.381376 7.567705 7.321289 7.829312 23 C 9.564039 7.548436 7.584623 7.508222 7.869325 24 C 8.698092 6.686290 6.540809 6.558143 6.809207 25 C 7.652285 5.486140 5.286631 5.199986 5.509010 26 C 3.290225 2.527702 1.516850 2.516212 3.004202 27 C 4.024039 3.636016 2.525888 3.554995 3.567794 28 C 4.604439 4.771120 3.793533 4.696149 4.571903 29 C 4.615523 5.106208 4.334308 5.072639 5.081039 30 C 3.981938 4.383947 3.832051 4.406896 4.702361 31 C 3.265970 3.081817 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118623 6.635643 7.563240 33 H 1.077241 2.824273 3.703216 4.709220 5.898720 34 H 4.706190 2.637008 1.919494 2.478742 3.008484 35 H 4.633980 2.753438 2.157452 1.089591 2.153817 36 H 7.918477 5.584718 5.821822 4.936868 5.688531 37 H 8.708484 6.490297 6.815696 6.306892 7.008868 38 H 10.312403 8.254317 8.534753 8.253612 8.805086 39 H 9.001202 7.130233 6.869230 7.025202 7.145076 40 H 7.109495 4.979104 4.551639 4.566328 4.737928 41 H 4.533119 3.895093 2.722533 3.780230 3.653962 42 H 5.438910 6.153213 5.413662 6.115908 6.037264 43 H 4.436859 5.042090 4.676264 5.095519 5.453604 44 H 2.638820 1.086271 2.183353 2.663777 4.134491 45 H 3.272224 1.087342 2.157240 2.846665 4.213361 46 H 6.184323 4.175261 2.772263 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818615 4.236245 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722554 10.257518 6.734458 27 C 4.827996 7.187675 6.529842 10.533350 7.362478 28 C 6.071486 8.466737 7.874487 11.876154 8.738686 29 C 6.522988 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135357 7.910535 12.681644 9.046932 31 C 4.500261 6.782290 6.560242 11.425893 7.714580 32 H 7.059786 8.502688 7.734093 10.106475 8.040383 33 H 5.473849 7.181852 7.017177 11.439853 8.010385 34 H 2.469332 4.213054 3.202402 7.087681 3.801857 35 H 2.117665 4.260010 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718319 2.721995 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580162 2.144446 41 H 4.847722 7.102202 6.268087 9.800306 6.919754 42 H 7.580171 9.971499 9.579679 13.920243 10.585970 43 H 6.474828 8.685092 8.601758 13.554558 9.808969 44 H 3.044483 4.662470 4.599506 9.534999 5.743887 45 H 2.632085 3.930140 3.455480 7.854070 4.314699 46 H 2.745150 4.782151 4.140267 8.473063 5.014232 47 H 2.699051 4.526411 4.395794 9.382489 5.560950 48 H 3.427902 5.713560 5.374888 10.150479 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053637 8.999001 7.884254 6.673724 27 C 8.706279 9.618476 9.368541 8.137977 7.045785 28 C 10.083275 10.999948 10.732043 9.483128 8.411861 29 C 10.820289 11.833701 11.693544 10.504169 9.355616 30 C 10.279737 11.387014 11.407199 10.315788 9.085073 31 C 8.923796 10.050476 10.126112 9.084359 7.825470 32 H 8.968570 9.532296 9.245805 8.346860 7.705898 33 H 8.978012 10.028301 10.214280 9.379837 8.252099 34 H 5.148618 6.027087 5.843527 4.702643 3.516911 35 H 6.802563 8.064265 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704386 7.417405 6.422623 42 H 11.894835 12.899581 12.733649 11.524864 10.396039 43 H 10.990779 12.148261 12.253188 11.211723 9.951174 44 H 6.708179 7.877788 8.206348 7.444974 6.197163 45 H 5.311054 6.356370 6.568016 5.796247 4.630519 46 H 6.362423 7.338237 7.212568 6.061864 4.842149 47 H 6.749061 7.894645 8.044978 7.085643 5.785043 48 H 7.780548 8.868216 8.852702 7.736790 6.467249 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137137 5.136050 5.710494 6.256688 6.252366 33 H 3.395640 4.310075 4.739974 4.451010 3.559697 34 H 3.181703 3.591619 4.973262 5.855017 5.614871 35 H 2.709830 3.938304 4.876800 4.950068 4.039188 36 H 7.234964 8.256362 9.528700 9.938637 9.113831 37 H 8.326459 9.154180 10.513568 11.136005 10.473273 38 H 10.034371 10.646041 12.028427 12.830133 12.335312 39 H 8.099988 8.171434 9.468237 10.583391 10.535064 40 H 5.844678 6.096447 7.444648 8.443676 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198103 5.176685 5.237491 4.263847 45 H 3.443717 4.433329 5.668802 6.124723 5.451712 46 H 3.360034 3.611555 4.716415 5.485146 5.324306 47 H 3.995879 4.610886 5.522433 5.912919 5.448105 48 H 2.664137 3.038784 3.795157 4.214828 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715438 0.000000 33 H 2.933254 4.152841 0.000000 34 H 4.416138 5.390210 5.247593 0.000000 35 H 2.804533 7.004071 4.398969 3.488094 0.000000 36 H 7.763941 9.350253 8.015659 5.249466 5.199871 37 H 9.099224 9.417998 9.050829 5.696301 6.829034 38 H 10.984216 10.354131 10.832757 7.057173 8.936680 39 H 9.376424 8.350438 9.752193 4.963183 8.037912 40 H 7.066497 7.169738 7.724092 2.689783 5.584949 41 H 3.358345 5.063946 5.009541 3.154513 4.414015 42 H 3.376745 6.940026 5.224806 6.904381 5.947380 43 H 2.129402 6.930908 3.786189 6.532395 4.530779 44 H 2.972306 5.153515 2.540645 3.533889 2.451027 45 H 4.130950 4.682944 3.704681 2.395972 3.255687 46 H 4.353305 7.438575 6.392956 2.552149 3.054041 47 H 4.500933 8.579365 6.691773 3.836269 2.508407 48 H 3.199533 7.594399 5.775799 3.651986 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175457 8.844518 10.137684 7.346907 5.421272 42 H 10.993847 12.214000 13.900788 11.565363 9.465184 43 H 9.610825 11.099778 13.062895 11.484734 9.181675 44 H 5.522418 6.720079 8.685366 7.982328 5.776429 45 H 4.826686 5.504157 7.207123 6.317733 4.271508 46 H 5.799778 6.801715 8.358187 6.287593 3.971242 47 H 5.429600 6.936218 8.818137 7.500438 5.133898 48 H 6.718159 8.072203 9.856829 7.990616 5.625322 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246955 4.715949 0.000000 45 H 4.478453 7.181606 6.118475 1.767023 0.000000 46 H 3.371158 6.436783 6.187898 4.651746 4.332311 47 H 4.719867 6.816328 6.074719 4.766478 4.906610 48 H 3.315580 5.103887 4.705185 4.427661 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839293460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440762741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2960 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2002 60. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000126 0.000005845 0.000002299 2 9 0.000002977 0.000004410 0.000002034 3 9 -0.000002879 -0.000002577 -0.000001352 4 8 -0.000001206 -0.000001476 -0.000000624 5 7 0.000004969 -0.000001225 -0.000000067 6 7 0.000004748 -0.000003703 -0.000000652 7 7 0.000007498 -0.000002958 0.000000103 8 7 -0.000001493 0.000001397 0.000000338 9 7 -0.000003659 -0.000007635 -0.000003376 10 6 0.000006511 -0.000005244 -0.000001692 11 6 0.000006585 -0.000001048 0.000000184 12 6 0.000003298 0.000000538 0.000000681 13 6 0.000000312 0.000000774 0.000000326 14 6 -0.000001223 0.000003279 0.000001108 15 6 -0.000004245 0.000003470 0.000000871 16 6 -0.000000901 0.000003277 0.000001141 17 6 -0.000000251 0.000004218 0.000001631 18 6 -0.000001134 0.000001753 0.000000591 19 6 -0.000003399 -0.000005940 -0.000002854 20 6 -0.000001654 -0.000000200 -0.000000270 21 6 -0.000000853 0.000000001 -0.000000054 22 6 -0.000001301 -0.000001902 -0.000000914 23 6 -0.000002670 -0.000004080 -0.000001863 24 6 -0.000003526 -0.000004331 -0.000001997 25 6 -0.000002948 -0.000002402 -0.000001278 26 6 0.000000184 0.000000853 0.000000317 27 6 -0.000001345 -0.000000918 -0.000000512 28 6 -0.000001457 -0.000000834 -0.000000466 29 6 -0.000000131 0.000001003 0.000000365 30 6 0.000001356 0.000002775 0.000001244 31 6 0.000001476 0.000002666 0.000001226 32 1 0.000006806 -0.000006913 -0.000001888 33 1 0.000007087 0.000000882 0.000001140 34 1 -0.000001363 -0.000001161 -0.000000627 35 1 -0.000000099 0.000004917 0.000001926 36 1 0.000000171 0.000005074 0.000002009 37 1 0.000000205 0.000001691 0.000000682 38 1 -0.000000758 -0.000001668 -0.000000759 39 1 -0.000004569 -0.000005989 -0.000002876 40 1 -0.000003618 -0.000002588 -0.000001435 41 1 -0.000002413 -0.000002368 -0.000001213 42 1 -0.000000258 0.000001008 0.000000357 43 1 0.000002452 0.000004235 0.000001935 44 1 0.000004193 0.000002353 0.000001380 45 1 0.000003243 0.000000165 0.000000449 46 1 -0.000005251 0.000001798 0.000000114 47 1 -0.000005190 0.000005198 0.000001419 48 1 -0.000004402 0.000003579 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007635 RMS 0.000002882 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 0.000000041 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= -4.82D-11 DEPred=-7.64D-12 R= 6.31D+00 Trust test= 6.31D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.16140731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92502 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 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1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 -0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91347 0.00000 0.00000 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-0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.190212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902686 8.103423 6.707362 2 9 0 -1.697005 11.031338 3.033311 3 9 0 2.321686 9.168298 -0.073673 4 8 0 1.177105 8.315090 4.493236 5 7 0 1.079496 11.286954 4.980481 6 7 0 2.365766 11.070355 5.323380 7 7 0 2.157527 13.025852 4.211455 8 7 0 -0.480710 7.326355 6.511797 9 7 0 3.577543 4.015305 12.028155 10 6 0 2.968077 12.140454 4.841998 11 6 0 0.976246 12.449065 4.316283 12 6 0 0.046928 10.313924 5.241098 13 6 0 0.063432 9.133614 4.239870 14 6 0 -1.258354 8.319585 4.396130 15 6 0 -1.263078 7.089966 3.487265 16 6 0 -1.428188 7.895643 5.824562 17 6 0 -2.170580 7.374881 8.072487 18 6 0 -0.877306 7.027779 7.795509 19 6 0 2.820984 4.525296 11.312739 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209772 6.269749 10.078396 22 6 0 0.686059 5.658915 10.933819 23 6 0 1.889906 5.153175 10.432330 24 6 0 2.181781 5.265530 9.070257 25 6 0 1.276006 5.876110 8.223179 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221573 9.170872 1.995447 28 6 0 1.318254 9.627100 0.694058 29 6 0 0.425107 10.532911 0.153627 30 6 0 -0.603146 11.000359 0.960305 31 6 0 -0.697123 10.542549 2.259202 32 1 0 4.028934 12.289700 4.956929 33 1 0 0.036013 12.825305 3.949058 34 1 0 0.990442 7.853043 5.328561 35 1 0 -2.085188 8.975600 4.125578 36 1 0 -2.727374 7.232344 8.982255 37 1 0 -1.128316 6.670751 10.482289 38 1 0 0.463872 5.576410 11.987641 39 1 0 3.111350 4.873625 8.683847 40 1 0 1.495448 5.957842 7.169233 41 1 0 1.937466 8.463532 2.382136 42 1 0 0.535749 10.864233 -0.867929 43 1 0 -1.327373 11.713807 0.596286 44 1 0 -0.907535 10.831624 5.209929 45 1 0 0.199402 9.921305 6.243553 46 1 0 -0.412933 6.452166 3.721831 47 1 0 -2.178830 6.518873 3.627764 48 1 0 -1.198180 7.387802 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646703 4.215436 4.784839 0.000000 5 N 5.382821 3.400848 5.619271 3.013123 0.000000 6 N 6.202796 4.663910 5.722581 3.113445 1.348698 7 N 7.487698 4.497058 5.768014 4.819949 2.185708 8 N 2.551088 5.225528 7.390168 2.792944 4.523883 9 N 9.328286 12.567928 13.213052 9.001403 10.430093 10 C 7.364988 5.124888 5.780601 4.238234 2.077108 11 C 6.296664 3.286676 5.643168 4.142633 1.342506 12 C 3.966921 2.903500 5.893536 2.414940 1.442534 13 C 3.993453 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066479 5.789312 2.437398 3.822601 15 C 3.752924 3.991088 5.463541 2.909879 5.033095 16 C 1.731084 4.206653 7.104251 2.955658 4.301388 17 C 1.711817 6.243977 9.474002 4.990193 5.952127 18 C 2.538353 6.275263 8.760102 4.096679 5.467543 19 C 8.171468 11.458174 12.306793 7.973111 9.426044 20 C 3.975386 7.547052 9.487650 4.770102 6.243073 21 C 4.688071 8.632371 10.856996 6.107443 7.267964 22 C 6.059509 9.846825 11.668587 6.984089 8.201942 23 C 6.748947 10.107632 11.255387 6.765990 8.246373 24 C 6.284005 9.205121 9.942969 5.590914 7.361987 25 C 4.971930 7.896196 8.987196 4.457677 6.311176 26 C 5.204321 2.363644 3.615496 2.349790 2.869536 27 C 6.352252 3.613391 2.343398 2.640698 3.661750 28 C 7.503183 4.066421 1.344167 4.021821 4.602775 29 C 7.741322 3.611699 2.347519 4.931170 4.929029 30 C 6.834383 2.344107 3.602805 4.781377 4.367520 31 C 5.531724 1.355701 4.055130 3.669497 3.334047 32 H 8.284702 6.170103 6.161558 4.913804 3.115324 33 H 6.208088 2.657115 5.897487 4.684043 2.125844 34 H 4.137660 4.753115 5.717187 0.972676 3.452656 35 H 2.845102 2.360041 6.090269 3.348731 4.011039 36 H 2.442264 7.133299 10.547547 6.047197 6.851739 37 H 4.410330 8.650168 11.382819 6.624769 7.513564 38 H 6.752841 10.705404 12.721180 8.010941 9.060332 39 H 7.106808 9.641902 9.785803 5.757274 7.679462 40 H 4.915326 7.282718 7.965512 3.580352 5.776079 41 H 6.501103 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888824 43 H 7.270608 2.557632 4.499343 5.745425 5.019600 44 H 3.696757 2.323965 6.411784 3.345492 2.051406 45 H 3.625295 3.890269 6.706597 2.568937 2.057891 46 H 4.223614 4.805384 5.409378 2.567834 5.214088 47 H 3.538177 4.576885 6.401151 3.903554 5.931368 48 H 4.648464 3.724712 4.678647 3.272336 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688508 0.000000 9 N 9.807964 12.012794 7.606752 0.000000 10 C 1.318946 1.355915 6.152878 10.864178 0.000000 11 C 2.201330 1.318749 5.760656 11.720411 2.083028 12 C 2.440486 3.587388 3.289171 9.909691 3.468228 13 C 3.197765 4.419905 2.953629 9.960092 4.223814 14 C 4.643358 5.818186 2.463186 10.008024 5.714941 15 C 5.690635 6.889103 3.133013 10.287466 6.726470 16 C 4.972330 6.463630 1.301575 8.865604 6.189587 17 C 6.464717 8.097750 2.300820 7.744352 7.717030 18 C 5.742070 7.617909 1.376355 6.843681 7.046250 19 C 8.883550 11.096300 6.464995 1.159436 9.994137 20 C 6.221868 8.289710 2.455755 5.377741 7.517184 21 C 7.231140 9.255811 3.729672 4.819526 8.484324 22 C 7.973840 10.081030 4.867852 3.501386 9.183041 23 C 7.832039 10.037428 5.070809 2.586412 9.013120 24 C 6.911508 9.155935 4.228662 3.501481 8.109317 25 C 6.047859 8.245595 2.849226 4.820530 7.316932 26 C 3.619719 4.165593 4.409663 11.309557 4.257387 27 C 3.999043 4.543960 5.166955 11.523267 4.468953 28 C 4.960936 4.962659 6.509669 12.847505 5.122916 29 C 5.548094 5.067741 7.178359 13.907605 5.570611 30 C 5.277856 4.721643 6.658255 13.739230 5.396387 31 C 4.364522 4.257595 5.336225 12.502405 4.760023 32 H 2.094568 2.144718 6.883988 10.893650 1.077452 33 H 3.224338 2.147066 6.088767 12.467171 3.140598 34 H 3.498948 5.419222 1.960035 8.142843 4.746543 35 H 5.062975 5.866221 3.314876 10.914292 6.005417 36 H 7.352400 8.954749 3.340584 7.705765 8.583090 37 H 7.627546 9.513539 4.076029 5.620161 8.860641 38 H 8.843812 10.900997 5.825754 3.483337 10.020875 39 H 7.088589 9.347239 4.861747 3.484027 8.221140 40 H 5.504763 7.690485 2.492037 5.631846 6.768260 41 H 3.953464 4.920325 4.918826 10.748128 4.542337 42 H 6.459393 5.753513 8.246825 14.915405 6.336263 43 H 6.033136 5.189936 7.413491 14.629175 6.054666 44 H 3.283956 3.899513 3.763502 10.633266 4.107162 45 H 2.619192 4.195461 2.695973 8.930526 3.815041 46 H 5.622615 7.075334 2.924502 9.531905 6.711380 47 H 6.651651 7.841267 3.442860 10.486670 7.717978 48 H 5.879077 6.795461 4.132718 11.228086 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503747 1.499663 2.477768 17 C 7.054001 4.644575 4.772097 3.903873 4.682841 18 C 6.703060 4.263563 4.238171 3.656466 4.325928 19 C 10.730312 8.835634 8.880662 8.881279 9.192124 20 C 7.544533 5.242680 5.249535 4.912654 5.438135 21 C 8.531854 6.310364 6.508820 6.131028 6.724969 22 C 9.485891 7.381373 7.567704 7.321290 7.829317 23 C 9.564038 7.548429 7.584620 7.508223 7.869332 24 C 8.698090 6.686280 6.540804 6.558144 6.809216 25 C 7.652283 5.486131 5.286626 5.199987 5.509017 26 C 3.290233 2.527701 1.516850 2.516212 3.004204 27 C 4.024054 3.636015 2.525889 3.554997 3.567798 28 C 4.604451 4.771118 3.793533 4.696151 4.571906 29 C 4.615528 5.106206 4.334308 5.072641 5.081042 30 C 3.981936 4.383946 3.832051 4.406896 4.702362 31 C 3.265968 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703229 4.709221 5.898728 34 H 4.706201 2.637006 1.919493 2.478744 3.008489 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918477 5.584724 5.821825 4.936868 5.688528 37 H 8.708485 6.490299 6.815698 6.306893 7.008870 38 H 10.312403 8.254315 8.534753 8.253613 8.805090 39 H 9.001199 7.130221 6.869224 7.025203 7.145086 40 H 7.109492 4.979092 4.551633 4.566329 4.737938 41 H 4.533138 3.895093 2.722534 3.780232 3.653967 42 H 5.438914 6.153211 5.413662 6.115910 6.037266 43 H 4.436850 5.042089 4.676264 5.095519 5.453604 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184334 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191976 5.722554 10.257515 6.734457 27 C 4.827998 7.187677 6.529844 10.533348 7.362479 28 C 6.071487 8.466739 7.874488 11.876152 8.738687 29 C 6.522989 8.911740 8.507679 12.897964 9.517528 30 C 5.829318 8.135360 7.910535 12.681641 9.046931 31 C 4.500262 6.782292 6.560241 11.425889 7.714579 32 H 7.059795 8.502713 7.734115 10.106505 8.040409 33 H 5.473843 7.181841 7.017168 11.439843 8.010376 34 H 2.469332 4.213055 3.202402 7.087678 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718319 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847723 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971501 9.579680 13.920241 10.585970 43 H 6.474829 8.685094 8.601758 13.554554 9.808967 44 H 3.044476 4.662466 4.599497 9.534984 5.743875 45 H 2.632092 3.930152 3.455483 7.854060 4.314696 46 H 2.745149 4.782147 4.140268 8.473071 5.014236 47 H 2.699052 4.526409 4.395799 9.382502 5.560959 48 H 3.427902 5.713558 5.374890 10.150485 6.474975 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015429 9.053636 8.998999 7.884251 6.673720 27 C 8.706280 9.618477 9.368540 8.137975 7.045783 28 C 10.083276 10.999948 10.732042 9.483126 8.411859 29 C 10.820290 11.833701 11.693542 10.504166 9.355614 30 C 10.279737 11.387012 11.407196 10.315785 9.085069 31 C 8.923795 10.050475 10.126109 9.084354 7.825466 32 H 8.968604 9.532331 9.245834 8.346880 7.705916 33 H 8.978001 10.028289 10.214270 9.379829 8.252091 34 H 5.148618 6.027086 5.843525 4.702638 3.516906 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909714 4.235068 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285875 9.086428 8.704386 7.417403 6.422622 42 H 11.894836 12.899581 12.733647 11.524862 10.396038 43 H 10.990778 12.148260 12.253185 11.211719 9.951170 44 H 6.708170 7.877777 8.206335 7.444959 6.197148 45 H 5.311055 6.356367 6.568007 5.796234 4.630508 46 H 6.362426 7.338242 7.212575 6.061874 4.842158 47 H 6.749067 7.894653 8.044990 7.085657 5.785056 48 H 7.780551 8.868220 8.852708 7.736796 6.467255 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137115 5.136024 5.710455 6.256644 6.252326 33 H 3.395663 4.310107 4.740008 4.451040 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039189 36 H 7.234966 8.256365 9.528703 9.938640 9.113834 37 H 8.326461 9.154183 10.513570 11.136008 10.473275 38 H 10.034371 10.646042 12.028428 12.830133 12.335311 39 H 8.099983 8.171431 9.468234 10.583387 10.535058 40 H 5.844673 6.096444 7.444645 8.443673 8.269333 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360037 3.611561 4.716421 5.485151 5.324309 47 H 3.995880 4.610890 5.522437 5.912921 5.448104 48 H 2.664137 3.038786 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715408 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390220 5.247604 0.000000 35 H 2.804534 7.004062 4.398963 3.488094 0.000000 36 H 7.763944 9.350283 8.015647 5.249467 5.199871 37 H 9.099225 9.418036 9.050817 5.696302 6.829034 38 H 10.984215 10.354170 10.832745 7.057173 8.936680 39 H 9.376419 8.350452 9.752186 4.963178 8.037912 40 H 7.066492 7.169746 7.724087 2.689776 5.584949 41 H 3.358345 5.063927 5.009573 3.154516 4.414018 42 H 3.376745 6.939977 5.224835 6.904382 5.947382 43 H 2.129402 6.930865 3.786203 6.532395 4.530779 44 H 2.972310 5.153516 2.540639 3.533883 2.451021 45 H 4.130951 4.682949 3.704675 2.395968 3.255691 46 H 4.353306 7.438579 6.392971 2.552155 3.054041 47 H 4.500932 8.579363 6.691774 3.836275 2.508406 48 H 3.199532 7.594386 5.775811 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263288 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769028 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844521 10.137686 7.346904 5.421269 42 H 10.993849 12.214002 13.900789 11.565359 9.465182 43 H 9.610827 11.099779 13.062893 11.484729 9.181671 44 H 5.522416 6.720073 8.685356 7.982311 5.776413 45 H 4.826699 5.504163 7.207122 6.317717 4.271493 46 H 5.799774 6.801716 8.358191 6.287604 3.971254 47 H 5.429596 6.936221 8.818144 7.500455 5.133915 48 H 6.718157 8.072204 9.856832 7.990624 5.625329 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371165 6.436787 6.187899 4.651743 4.332316 47 H 4.719872 6.816330 6.074717 4.766472 4.906616 48 H 3.315584 5.103890 4.705185 4.427658 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840476206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441945433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000012 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3152 2659. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2370 620. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 0.000005906 0.000002325 2 9 0.000002997 0.000004376 0.000002050 3 9 -0.000002862 -0.000002586 -0.000001368 4 8 -0.000001124 -0.000001393 -0.000000713 5 7 0.000004838 -0.000001309 0.000000039 6 7 0.000004629 -0.000004031 -0.000001331 7 7 0.000007783 -0.000003438 -0.000000999 8 7 -0.000001499 0.000001284 0.000000295 9 7 -0.000003716 -0.000007615 -0.000003414 10 6 0.000006383 -0.000004487 -0.000000512 11 6 0.000006595 -0.000000986 0.000000795 12 6 0.000003338 0.000000689 0.000000608 13 6 0.000000218 0.000000800 0.000000287 14 6 -0.000001156 0.000003286 0.000001119 15 6 -0.000004207 0.000003485 0.000000887 16 6 -0.000000962 0.000003308 0.000001210 17 6 -0.000000247 0.000004178 0.000001575 18 6 -0.000001090 0.000001830 0.000000622 19 6 -0.000003158 -0.000006073 -0.000002655 20 6 -0.000001646 -0.000000200 -0.000000251 21 6 -0.000000858 0.000000041 -0.000000121 22 6 -0.000001460 -0.000001837 -0.000000878 23 6 -0.000002735 -0.000004049 -0.000001896 24 6 -0.000003503 -0.000004302 -0.000002170 25 6 -0.000003010 -0.000002400 -0.000001301 26 6 0.000000121 0.000000866 0.000000308 27 6 -0.000001444 -0.000000903 -0.000000410 28 6 -0.000001409 -0.000000859 -0.000000490 29 6 -0.000000143 0.000001025 0.000000341 30 6 0.000001293 0.000002785 0.000001335 31 6 0.000001527 0.000002590 0.000001241 32 1 0.000006825 -0.000006942 -0.000001957 33 1 0.000007096 0.000000910 0.000001156 34 1 -0.000001363 -0.000001254 -0.000000609 35 1 -0.000000113 0.000004887 0.000001907 36 1 0.000000159 0.000005064 0.000002003 37 1 0.000000215 0.000001685 0.000000683 38 1 -0.000000750 -0.000001677 -0.000000730 39 1 -0.000004542 -0.000006007 -0.000002868 40 1 -0.000003616 -0.000002590 -0.000001423 41 1 -0.000002400 -0.000002380 -0.000001219 42 1 -0.000000245 0.000001004 0.000000336 43 1 0.000002460 0.000004229 0.000001924 44 1 0.000004228 0.000002415 0.000001443 45 1 0.000003243 0.000000096 0.000000384 46 1 -0.000005235 0.000001798 0.000000103 47 1 -0.000005182 0.000005197 0.000001435 48 1 -0.000004405 0.000003581 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007783 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000048 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= 3.41D-11 DEPred=-8.19D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.59163387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 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=-8.970470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103434 6.707367 2 9 0 -1.697014 11.031332 3.033302 3 9 0 2.321690 9.168298 -0.073668 4 8 0 1.177106 8.315101 4.493241 5 7 0 1.079490 11.286960 4.980483 6 7 0 2.365755 11.070367 5.323407 7 7 0 2.157534 13.025848 4.211450 8 7 0 -0.480709 7.326356 6.511797 9 7 0 3.577542 4.015288 12.028145 10 6 0 2.968072 12.140462 4.842025 11 6 0 0.976251 12.449063 4.316269 12 6 0 0.046920 10.313932 5.241096 13 6 0 0.063430 9.133620 4.239871 14 6 0 -1.258353 8.319587 4.396131 15 6 0 -1.263071 7.089965 3.487269 16 6 0 -1.428187 7.895647 5.824563 17 6 0 -2.170576 7.374890 8.072491 18 6 0 -0.877304 7.027783 7.795510 19 6 0 2.820984 4.525283 11.312731 20 6 0 0.069025 6.385152 8.712401 21 6 0 -0.209764 6.269757 10.078397 22 6 0 0.686066 5.658918 10.933817 23 6 0 1.889907 5.153167 10.432324 24 6 0 2.181776 5.265515 9.070250 25 6 0 1.276001 5.876099 8.223174 26 6 0 0.193139 9.629455 2.812231 27 6 0 1.221575 9.170875 1.995450 28 6 0 1.318255 9.627098 0.694059 29 6 0 0.425105 10.532904 0.153623 30 6 0 -0.603152 11.000349 0.960298 31 6 0 -0.697128 10.542543 2.259197 32 1 0 4.028928 12.289710 4.956972 33 1 0 0.036025 12.825296 3.949022 34 1 0 0.990442 7.853052 5.328565 35 1 0 -2.085189 8.975598 4.125576 36 1 0 -2.727368 7.232355 8.982260 37 1 0 -1.128303 6.670768 10.482293 38 1 0 0.463884 5.576419 11.987641 39 1 0 3.111340 4.873602 8.683836 40 1 0 1.495439 5.957827 7.169227 41 1 0 1.937470 8.463540 2.382143 42 1 0 0.535747 10.864221 -0.867934 43 1 0 -1.327381 11.713792 0.596275 44 1 0 -0.907543 10.831633 5.209918 45 1 0 0.199387 9.921316 6.243552 46 1 0 -0.412924 6.452169 3.721838 47 1 0 -2.178821 6.518868 3.627768 48 1 0 -1.198173 7.387799 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646701 4.215435 4.784839 0.000000 5 N 5.382812 3.400858 5.619274 3.013118 0.000000 6 N 6.202779 4.663925 5.722607 3.113447 1.348698 7 N 7.487693 4.497073 5.768005 4.819936 2.185708 8 N 2.551088 5.225531 7.390166 2.792944 4.523885 9 N 9.328286 12.567935 13.213045 9.001403 10.430101 10 C 7.364975 5.124908 5.780624 4.238231 2.077108 11 C 6.296663 3.286686 5.643153 4.142620 1.342506 12 C 3.966914 2.903501 5.893537 2.414939 1.442534 13 C 3.993450 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789311 2.437398 3.822602 15 C 3.752929 3.991086 5.463539 2.909880 5.033095 16 C 1.731084 4.206653 7.104250 2.955658 4.301386 17 C 1.711817 6.243977 9.474000 4.990190 5.952120 18 C 2.538353 6.275265 8.760099 4.096677 5.467541 19 C 8.171468 11.458181 12.306786 7.973111 9.426051 20 C 3.975386 7.547055 9.487646 4.770100 6.243074 21 C 4.688072 8.632373 10.856990 6.107438 7.267959 22 C 6.059509 9.846829 11.668580 6.984085 8.201940 23 C 6.748947 10.107638 11.255380 6.765990 8.246379 24 C 6.284004 9.205128 9.942964 5.590916 7.361999 25 C 4.971930 7.896202 8.987193 4.457680 6.311187 26 C 5.204319 2.363644 3.615496 2.349790 2.869540 27 C 6.352250 3.613391 2.343398 2.640698 3.661752 28 C 7.503182 4.066421 1.344167 4.021821 4.602780 29 C 7.741321 3.611699 2.347519 4.931170 4.929037 30 C 6.834381 2.344107 3.602805 4.781377 4.367530 31 C 5.531722 1.355701 4.055130 3.669497 3.334056 32 H 8.284685 6.170124 6.161592 4.913802 3.115324 33 H 6.208095 2.657117 5.897452 4.684026 2.125843 34 H 4.137657 4.753116 5.717186 0.972676 3.452653 35 H 2.845103 2.360039 6.090269 3.348732 4.011042 36 H 2.442264 7.133299 10.547545 6.047193 6.851731 37 H 4.410331 8.650168 11.382813 6.624762 7.513553 38 H 6.752841 10.705407 12.721173 8.010936 9.060327 39 H 7.106807 9.641911 9.785798 5.757279 7.679479 40 H 4.915324 7.282725 7.965510 3.580360 5.776095 41 H 6.501101 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888833 43 H 7.270606 2.557632 4.499343 5.745425 5.019611 44 H 3.696755 2.323962 6.411780 3.345492 2.051406 45 H 3.625280 3.890267 6.706600 2.568940 2.057890 46 H 4.223619 4.805382 5.409375 2.567835 5.214086 47 H 3.538185 4.576883 6.401149 3.903555 5.931368 48 H 4.648469 3.724709 4.678645 3.272337 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688508 0.000000 9 N 9.807960 12.012798 7.606751 0.000000 10 C 1.318946 1.355915 6.152874 10.864171 0.000000 11 C 2.201330 1.318749 5.760660 11.720422 2.083028 12 C 2.440485 3.587388 3.289177 9.909705 3.468227 13 C 3.197771 4.419900 2.953631 9.960095 4.223818 14 C 4.643360 5.818186 2.463185 10.008022 5.714944 15 C 5.690640 6.889098 3.133008 10.287455 6.726474 16 C 4.972324 6.463628 1.301575 8.865604 6.189583 17 C 6.464698 8.097747 2.300820 7.744352 7.717013 18 C 5.742056 7.617907 1.376355 6.843681 7.046238 19 C 8.883544 11.096304 6.464995 1.159436 9.994129 20 C 6.221856 8.289709 2.455755 5.377741 7.517173 21 C 7.231119 9.255805 3.729671 4.819526 8.484304 22 C 7.973822 10.081026 4.867851 3.501387 9.183022 23 C 7.832032 10.037430 5.070809 2.586412 9.013111 24 C 6.911511 9.155943 4.228661 3.501482 8.109318 25 C 6.047862 8.245601 2.849226 4.820530 7.316933 26 C 3.619737 4.165591 4.409663 11.309559 4.257403 27 C 3.999064 4.543951 5.166954 11.523264 4.468970 28 C 4.960962 4.962653 6.509667 12.847501 5.122941 29 C 5.548122 5.067745 7.178358 13.907603 5.570641 30 C 5.277881 4.721654 6.658255 13.739233 5.396416 31 C 4.364543 4.257604 5.336226 12.502408 4.760046 32 H 2.094568 2.144718 6.883981 10.893635 1.077452 33 H 3.224338 2.147066 6.088774 12.467189 3.140598 34 H 3.498946 5.419212 1.960034 8.142843 4.746538 35 H 5.062980 5.866225 3.314876 10.914293 6.005424 36 H 7.352377 8.954745 3.340584 7.705766 8.583071 37 H 7.627517 9.513529 4.076029 5.620161 8.860613 38 H 8.843789 10.900991 5.825754 3.483337 10.020851 39 H 7.088602 9.347251 4.861746 3.484027 8.221150 40 H 5.504777 7.690496 2.492037 5.631847 6.768271 41 H 3.953481 4.920310 4.918824 10.748122 4.542347 42 H 6.459422 5.753518 8.246824 14.915403 6.336295 43 H 6.033161 5.189953 7.413491 14.629179 6.054698 44 H 3.283955 3.899515 3.763514 10.633285 4.107162 45 H 2.619186 4.195462 2.695980 8.930544 3.815037 46 H 5.622618 7.075325 2.924495 9.531891 6.711381 47 H 6.651654 7.841265 3.442854 10.486656 7.717982 48 H 5.879086 6.795458 4.132713 11.228075 6.760479 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439657 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867003 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477767 17 C 7.054003 4.644573 4.772095 3.903873 4.682842 18 C 6.703063 4.263566 4.238171 3.656465 4.325925 19 C 10.730322 8.835646 8.880665 8.881278 9.192114 20 C 7.544538 5.242687 5.249536 4.912653 5.438129 21 C 8.531856 6.310366 6.508819 6.131027 6.724965 22 C 9.485896 7.381378 7.567704 7.321289 7.829311 23 C 9.564047 7.548440 7.584622 7.508221 7.869323 24 C 8.698102 6.686295 6.540809 6.558142 6.809204 25 C 7.652294 5.486146 5.286631 5.199985 5.509007 26 C 3.290225 2.527701 1.516850 2.516212 3.004202 27 C 4.024040 3.636016 2.525888 3.554996 3.567796 28 C 4.604439 4.771119 3.793533 4.696150 4.571904 29 C 4.615522 5.106207 4.334308 5.072640 5.081039 30 C 3.981937 4.383947 3.832051 4.406895 4.702359 31 C 3.265970 3.081816 2.546878 3.134166 3.707931 32 H 3.123256 4.454303 5.118624 6.635643 7.563242 33 H 1.077240 2.824274 3.703217 4.709218 5.898719 34 H 4.706193 2.637009 1.919494 2.478743 3.008487 35 H 4.633976 2.753436 2.157452 1.089591 2.153817 36 H 7.918479 5.584720 5.821822 4.936868 5.688530 37 H 8.708483 6.490295 6.815694 6.306892 7.008869 38 H 10.312406 8.254318 8.534751 8.253612 8.805085 39 H 9.001215 7.130241 6.869231 7.025201 7.145071 40 H 7.109506 4.979111 4.551641 4.566327 4.737924 41 H 4.533120 3.895093 2.722534 3.780232 3.653967 42 H 5.438908 6.153212 5.413662 6.115908 6.037263 43 H 4.436857 5.042090 4.676264 5.095518 5.453601 44 H 2.638820 1.086271 2.183353 2.663774 4.134489 45 H 3.272223 1.087342 2.157241 2.846667 4.213363 46 H 6.184326 4.175262 2.772264 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818613 4.236243 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827997 7.187675 6.529841 10.533345 7.362476 28 C 6.071486 8.466737 7.874486 11.876149 8.738684 29 C 6.522988 8.911738 8.507677 12.897962 9.517527 30 C 5.829317 8.135358 7.910535 12.681643 9.046931 31 C 4.500261 6.782291 6.560242 11.425892 7.714580 32 H 7.059788 8.502692 7.734099 10.106489 8.040391 33 H 5.473848 7.181852 7.017178 11.439861 8.010389 34 H 2.469331 4.213052 3.202400 7.087678 3.801853 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825422 2.718321 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619404 2.667718 3.397246 40 H 3.756442 4.032818 2.677115 4.580162 2.144446 41 H 4.847723 7.102202 6.268086 9.800300 6.919751 42 H 7.580171 9.971500 9.579678 13.920239 10.585968 43 H 6.474828 8.685094 8.601758 13.554558 9.808968 44 H 3.044482 4.662472 4.599507 9.535003 5.743889 45 H 2.632088 3.930143 3.455484 7.854077 4.314704 46 H 2.745149 4.782148 4.140264 8.473058 5.014228 47 H 2.699052 4.526412 4.395796 9.382489 5.560952 48 H 3.427902 5.713560 5.374887 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.998999 7.884253 6.673723 27 C 8.706276 9.618473 9.368537 8.137973 7.045783 28 C 10.083272 10.999944 10.732038 9.483124 8.411858 29 C 10.820287 11.833698 11.693541 10.504166 9.355613 30 C 10.279736 11.387012 11.407198 10.315787 9.085071 31 C 8.923795 10.050476 10.126112 9.084358 7.825469 32 H 8.968575 9.532303 9.245817 8.346876 7.705912 33 H 8.978014 10.028304 10.214286 9.379846 8.252106 34 H 5.148613 6.027082 5.843524 4.702641 3.516909 35 H 6.802563 8.064265 8.377794 7.511425 6.139609 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086421 8.704381 7.417400 6.422619 42 H 11.894833 12.899578 12.733645 11.524861 10.396037 43 H 10.990779 12.148261 12.253188 11.211722 9.951173 44 H 6.708180 7.877790 8.206352 7.444979 6.197168 45 H 5.311056 6.356373 6.568022 5.796255 4.630527 46 H 6.362420 7.338234 7.212563 6.061858 4.842143 47 H 6.749063 7.894647 8.044978 7.085641 5.785042 48 H 7.780547 8.868214 8.852698 7.736785 6.467245 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137135 5.136047 5.710489 6.256682 6.252361 33 H 3.395641 4.310077 4.739975 4.451011 3.559697 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256363 9.528701 9.938639 9.113833 37 H 8.326457 9.154177 10.513565 11.136004 10.473272 38 H 10.034369 10.646037 12.028423 12.830130 12.335310 39 H 8.099987 8.171431 9.468232 10.583388 10.535062 40 H 5.844677 6.096445 7.444645 8.443674 8.269336 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198103 5.176685 5.237491 4.263847 45 H 3.443718 4.433329 5.668801 6.124723 5.451711 46 H 3.360036 3.611560 4.716418 5.485147 5.324306 47 H 3.995878 4.610888 5.522434 5.912917 5.448100 48 H 2.664135 3.038785 3.795158 4.214827 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715434 0.000000 33 H 2.933254 4.152841 0.000000 34 H 4.416138 5.390214 5.247595 0.000000 35 H 2.804533 7.004069 4.398965 3.488094 0.000000 36 H 7.763943 9.350258 8.015660 5.249464 5.199872 37 H 9.099223 9.417999 9.050828 5.696296 6.829035 38 H 10.984215 10.354136 10.832760 7.057168 8.936681 39 H 9.376424 8.350458 9.752203 4.963183 8.037912 40 H 7.066496 7.169755 7.724101 2.689784 5.584948 41 H 3.358345 5.063943 5.009543 3.154515 4.414018 42 H 3.376745 6.940019 5.224806 6.904382 5.947382 43 H 2.129402 6.930902 3.786189 6.532395 4.530778 44 H 2.972306 5.153515 2.540644 3.533888 2.451023 45 H 4.130951 4.682944 3.704680 2.395973 3.255686 46 H 4.353304 7.438581 6.392958 2.552153 3.054041 47 H 4.500929 8.579368 6.691769 3.836273 2.508406 48 H 3.199529 7.594398 5.775796 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175456 8.844514 10.137679 7.346902 5.421270 42 H 10.993848 12.213998 13.900786 11.565359 9.465182 43 H 9.610827 11.099778 13.062894 11.484733 9.181674 44 H 5.522420 6.720079 8.685368 7.982334 5.776434 45 H 4.826689 5.504157 7.207125 6.317743 4.271519 46 H 5.799775 6.801713 8.358184 6.287586 3.971236 47 H 5.429600 6.936222 8.818140 7.500436 5.133895 48 H 6.718159 8.072203 9.856827 7.990610 5.625316 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658141 6.246954 4.715949 0.000000 45 H 4.478452 7.181605 6.118475 1.767023 0.000000 46 H 3.371164 6.436784 6.187896 4.651745 4.332315 47 H 4.719871 6.816326 6.074713 4.766475 4.906613 48 H 3.315584 5.103886 4.705181 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839169136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440638400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000009 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2685 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000117 0.000005878 0.000002322 2 9 0.000002915 0.000004452 0.000002077 3 9 -0.000002926 -0.000002560 -0.000001308 4 8 -0.000001115 -0.000001375 -0.000000682 5 7 0.000004980 -0.000001266 0.000000002 6 7 0.000004858 -0.000003657 -0.000000511 7 7 0.000007458 -0.000002856 0.000000392 8 7 -0.000001480 0.000001371 0.000000412 9 7 -0.000003692 -0.000007612 -0.000003405 10 6 0.000006507 -0.000005361 -0.000001960 11 6 0.000006672 -0.000001024 -0.000000067 12 6 0.000003186 0.000000504 0.000000644 13 6 0.000000283 0.000000688 0.000000391 14 6 -0.000001161 0.000003296 0.000001156 15 6 -0.000004204 0.000003459 0.000000882 16 6 -0.000000927 0.000003245 0.000001166 17 6 -0.000000220 0.000004198 0.000001614 18 6 -0.000001134 0.000001764 0.000000545 19 6 -0.000003294 -0.000006009 -0.000002746 20 6 -0.000001663 -0.000000209 -0.000000286 21 6 -0.000000852 0.000000013 -0.000000084 22 6 -0.000001340 -0.000001885 -0.000000896 23 6 -0.000002721 -0.000004048 -0.000001904 24 6 -0.000003524 -0.000004314 -0.000002052 25 6 -0.000002971 -0.000002389 -0.000001273 26 6 0.000000182 0.000000825 0.000000395 27 6 -0.000001251 -0.000000953 -0.000000630 28 6 -0.000001500 -0.000000788 -0.000000491 29 6 -0.000000088 0.000000947 0.000000403 30 6 0.000001430 0.000002772 0.000001144 31 6 0.000001397 0.000002761 0.000001163 32 1 0.000006778 -0.000006921 -0.000001904 33 1 0.000007058 0.000000895 0.000001174 34 1 -0.000001411 -0.000001195 -0.000000635 35 1 -0.000000150 0.000004916 0.000001899 36 1 0.000000168 0.000005081 0.000001994 37 1 0.000000207 0.000001682 0.000000687 38 1 -0.000000754 -0.000001679 -0.000000745 39 1 -0.000004556 -0.000005990 -0.000002868 40 1 -0.000003611 -0.000002588 -0.000001419 41 1 -0.000002419 -0.000002381 -0.000001205 42 1 -0.000000263 0.000000999 0.000000392 43 1 0.000002456 0.000004231 0.000001948 44 1 0.000004179 0.000002419 0.000001410 45 1 0.000003244 0.000000078 0.000000439 46 1 -0.000005243 0.000001807 0.000000107 47 1 -0.000005189 0.000005190 0.000001431 48 1 -0.000004414 0.000003585 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007612 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000060 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= -2.73D-12 DEPred=-8.97D-12 R= 3.04D-01 Trust test= 3.04D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.32826709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 -0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00532 0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24526 -0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 -0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00001 -0.00001 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34613 0.00000 0.00000 0.00003 0.00003 -1.34611 D15 2.79843 0.00000 0.00000 0.00003 0.00003 2.79845 D16 0.75153 0.00000 0.00000 0.00003 0.00003 0.75156 D17 1.70918 0.00000 0.00000 0.00003 0.00003 1.70921 D18 -0.42944 0.00000 0.00000 0.00003 0.00003 -0.42942 D19 -2.47634 0.00000 0.00000 0.00003 0.00003 -2.47631 D20 -0.00290 0.00000 0.00000 0.00001 0.00001 -0.00289 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00176 -0.00000 0.00000 -0.00001 -0.00001 -0.00178 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00586 0.00000 0.00000 0.00001 0.00001 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13865 -0.00000 0.00000 0.00000 0.00000 -3.13864 D28 0.01066 0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00442 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12371 0.00000 0.00000 -0.00000 -0.00000 -3.12371 D88 0.01067 0.00000 0.00000 -0.00000 -0.00000 0.01067 D89 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D90 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D91 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D92 -3.13571 0.00000 0.00000 -0.00000 -0.00000 -3.13571 D93 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 D96 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D97 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D98 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000024 0.000004 NO Predicted change in Energy=-1.985415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902689 8.103414 6.707358 2 9 0 -1.696999 11.031342 3.033319 3 9 0 2.321682 9.168302 -0.073677 4 8 0 1.177104 8.315079 4.493230 5 7 0 1.079501 11.286948 4.980478 6 7 0 2.365777 11.070343 5.323354 7 7 0 2.157522 13.025854 4.211457 8 7 0 -0.480710 7.326354 6.511797 9 7 0 3.577542 4.015320 12.028166 10 6 0 2.968081 12.140447 4.841975 11 6 0 0.976242 12.449067 4.316295 12 6 0 0.046937 10.313915 5.241100 13 6 0 0.063435 9.133608 4.239869 14 6 0 -1.258354 8.319584 4.396129 15 6 0 -1.263082 7.089966 3.487262 16 6 0 -1.428189 7.895640 5.824560 17 6 0 -2.170584 7.374872 8.072483 18 6 0 -0.877308 7.027775 7.795508 19 6 0 2.820984 4.525307 11.312748 20 6 0 0.069021 6.385150 8.712403 21 6 0 -0.209779 6.269743 10.078395 22 6 0 0.686052 5.658913 10.933821 23 6 0 1.889905 5.153182 10.432336 24 6 0 2.181786 5.265543 9.070265 25 6 0 1.276010 5.876119 8.223184 26 6 0 0.193142 9.629452 2.812231 27 6 0 1.221572 9.170871 1.995444 28 6 0 1.318252 9.627104 0.694056 29 6 0 0.425108 10.532921 0.153630 30 6 0 -0.603143 11.000368 0.960312 31 6 0 -0.697119 10.542553 2.259207 32 1 0 4.028940 12.289690 4.956891 33 1 0 0.036005 12.825312 3.949089 34 1 0 0.990442 7.853034 5.328555 35 1 0 -2.085186 8.975602 4.125579 36 1 0 -2.727379 7.232333 8.982250 37 1 0 -1.128328 6.670738 10.482285 38 1 0 0.463861 5.576403 11.987642 39 1 0 3.111359 4.873646 8.683858 40 1 0 1.495457 5.957856 7.169240 41 1 0 1.937464 8.463528 2.382129 42 1 0 0.535749 10.864246 -0.867925 43 1 0 -1.327368 11.713820 0.596296 44 1 0 -0.907528 10.831615 5.209938 45 1 0 0.199417 9.921294 6.243553 46 1 0 -0.412941 6.452162 3.721828 47 1 0 -2.178837 6.518876 3.627760 48 1 0 -1.198183 7.387803 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646706 4.215436 4.784839 0.000000 5 N 5.382828 3.400840 5.619266 3.013128 0.000000 6 N 6.202812 4.663897 5.722557 3.113443 1.348698 7 N 7.487702 4.497046 5.768018 4.819961 2.185708 8 N 2.551088 5.225524 7.390172 2.792945 4.523881 9 N 9.328286 12.567921 13.213063 9.001405 10.430086 10 C 7.365000 5.124873 5.780580 4.238238 2.077108 11 C 6.296665 3.286668 5.643180 4.142645 1.342506 12 C 3.966928 2.903500 5.893535 2.414940 1.442534 13 C 3.993456 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789313 2.437397 3.822601 15 C 3.752919 3.991090 5.463544 2.909877 5.033095 16 C 1.731084 4.206651 7.104253 2.955659 4.301389 17 C 1.711817 6.243975 9.474005 4.990197 5.952133 18 C 2.538353 6.275260 8.760106 4.096682 5.467545 19 C 8.171469 11.458168 12.306802 7.973114 9.426038 20 C 3.975386 7.547047 9.487656 4.770104 6.243072 21 C 4.688071 8.632366 10.857003 6.107448 7.267967 22 C 6.059508 9.846820 11.668595 6.984094 8.201943 23 C 6.748947 10.107626 11.255396 6.765993 8.246368 24 C 6.284006 9.205114 9.942976 5.590913 7.361977 25 C 4.971931 7.896190 8.987203 4.457675 6.311167 26 C 5.204323 2.363644 3.615496 2.349790 2.869532 27 C 6.352253 3.613391 2.343398 2.640699 3.661747 28 C 7.503184 4.066421 1.344167 4.021822 4.602770 29 C 7.741323 3.611699 2.347519 4.931171 4.929021 30 C 6.834383 2.344107 3.602805 4.781377 4.367511 31 C 5.531725 1.355701 4.055130 3.669497 3.334039 32 H 8.284717 6.170085 6.161527 4.913806 3.115324 33 H 6.208082 2.657116 5.897516 4.684058 2.125844 34 H 4.137663 4.753114 5.717189 0.972676 3.452659 35 H 2.845102 2.360040 6.090269 3.348731 4.011037 36 H 2.442263 7.133297 10.547550 6.047201 6.851746 37 H 4.410328 8.650165 11.382826 6.624776 7.513573 38 H 6.752840 10.705399 12.721189 8.010947 9.060336 39 H 7.106809 9.641894 9.785811 5.757271 7.679448 40 H 4.915327 7.282711 7.965517 3.580346 5.776064 41 H 6.501105 4.497448 2.583663 2.248762 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888816 43 H 7.270608 2.557632 4.499343 5.745425 5.019590 44 H 3.696757 2.323968 6.411786 3.345492 2.051405 45 H 3.625309 3.890270 6.706594 2.568936 2.057891 46 H 4.223608 4.805387 5.409384 2.567833 5.214090 47 H 3.538169 4.576886 6.401154 3.903553 5.931368 48 H 4.648461 3.724715 4.678649 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851014 6.688508 0.000000 9 N 9.807968 12.012791 7.606753 0.000000 10 C 1.318946 1.355915 6.152882 10.864183 0.000000 11 C 2.201330 1.318749 5.760653 11.720401 2.083029 12 C 2.440486 3.587388 3.289164 9.909679 3.468228 13 C 3.197759 4.419908 2.953628 9.960090 4.223811 14 C 4.643355 5.818186 2.463187 10.008026 5.714938 15 C 5.690629 6.889105 3.133017 10.287474 6.726466 16 C 4.972336 6.463631 1.301575 8.865605 6.189591 17 C 6.464734 8.097755 2.300820 7.744352 7.717044 18 C 5.742081 7.617911 1.376355 6.843681 7.046260 19 C 8.883555 11.096298 6.464996 1.159436 9.994143 20 C 6.221878 8.289711 2.455755 5.377742 7.517193 21 C 7.231159 9.255816 3.729672 4.819526 8.484342 22 C 7.973857 10.081033 4.867852 3.501387 9.183057 23 C 7.832046 10.037426 5.070810 2.586412 9.013128 24 C 6.911505 9.155929 4.228662 3.501482 8.109316 25 C 6.047857 8.245589 2.849227 4.820530 7.316932 26 C 3.619703 4.165593 4.409662 11.309558 4.257374 27 C 3.999023 4.543964 5.166957 11.523273 4.468938 28 C 4.960912 4.962659 6.509671 12.847511 5.122895 29 C 5.548069 5.067735 7.178360 13.907608 5.570586 30 C 5.277833 4.721632 6.658255 13.739229 5.396362 31 C 4.364504 4.257587 5.336224 12.502402 4.760005 32 H 2.094568 2.144718 6.883995 10.893663 1.077452 33 H 3.224338 2.147066 6.088760 12.467154 3.140598 34 H 3.498950 5.419230 1.960036 8.142845 4.746549 35 H 5.062972 5.866217 3.314876 10.914292 6.005412 36 H 7.352420 8.954754 3.340584 7.705765 8.583107 37 H 7.627573 9.513549 4.076030 5.620161 8.860665 38 H 8.843834 10.901003 5.825755 3.483337 10.020895 39 H 7.088578 9.347229 4.861747 3.484027 8.221131 40 H 5.504751 7.690476 2.492038 5.631846 6.768251 41 H 3.953447 4.920335 4.918829 10.748137 4.542328 42 H 6.459366 5.753505 8.246827 14.915410 6.336235 43 H 6.033113 5.189921 7.413490 14.629172 6.054641 44 H 3.283958 3.899511 3.763491 10.633248 4.107162 45 H 2.619197 4.195460 2.695968 8.930510 3.815044 46 H 5.622611 7.075341 2.924505 9.531915 6.711380 47 H 6.651647 7.841268 3.442866 10.486683 7.717975 48 H 5.879065 6.795463 4.132721 11.228094 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439669 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867012 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503748 1.499663 2.477768 17 C 7.054000 4.644578 4.772099 3.903873 4.682839 18 C 6.703057 4.263560 4.238171 3.656466 4.325930 19 C 10.730303 8.835623 8.880661 8.881281 9.192132 20 C 7.544527 5.242673 5.249534 4.912655 5.438139 21 C 8.531851 6.310361 6.508822 6.131028 6.724972 22 C 9.485887 7.381367 7.567704 7.321291 7.829321 23 C 9.564030 7.548419 7.584618 7.508224 7.869339 24 C 8.698079 6.686266 6.540800 6.558146 6.809225 25 C 7.652273 5.486117 5.286623 5.199988 5.509026 26 C 3.290240 2.527701 1.516850 2.516213 3.004205 27 C 4.024065 3.636015 2.525889 3.554997 3.567800 28 C 4.604461 4.771117 3.793533 4.696152 4.571910 29 C 4.615533 5.106205 4.334308 5.072642 5.081046 30 C 3.981935 4.383945 3.832051 4.406897 4.702366 31 C 3.265967 3.081814 2.546878 3.134168 3.707936 32 H 3.123256 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824274 3.703239 4.709224 5.898738 34 H 4.706207 2.637004 1.919493 2.478744 3.008489 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918476 5.584727 5.821827 4.936867 5.688525 37 H 8.708486 6.490301 6.815702 6.306893 7.008869 38 H 10.312400 8.254312 8.534755 8.253614 8.805093 39 H 9.001185 7.130203 6.869219 7.025205 7.145097 40 H 7.109479 4.979075 4.551627 4.566331 4.737950 41 H 4.533152 3.895092 2.722534 3.780233 3.653969 42 H 5.438918 6.153209 5.413662 6.115911 6.037271 43 H 4.436845 5.042088 4.676264 5.095520 5.453608 44 H 2.638813 1.086271 2.183352 2.663769 4.134485 45 H 3.272218 1.087342 2.157241 2.846673 4.213367 46 H 6.184342 4.175262 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818624 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722555 10.257516 6.734458 27 C 4.827999 7.187680 6.529846 10.533353 7.362482 28 C 6.071488 8.466741 7.874491 11.876158 8.738691 29 C 6.522990 8.911740 8.507680 12.897967 9.517530 30 C 5.829318 8.135359 7.910535 12.681640 9.046930 31 C 4.500261 6.782291 6.560240 11.425887 7.714577 32 H 7.059800 8.502732 7.734130 10.106519 8.040424 33 H 5.473839 7.181832 7.017158 11.439828 8.010364 34 H 2.469334 4.213059 3.202405 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756444 4.032820 2.677116 4.580161 2.144447 41 H 4.847726 7.102208 6.268093 9.800313 6.919761 42 H 7.580173 9.971502 9.579681 13.920245 10.585972 43 H 6.474828 8.685093 8.601756 13.554552 9.808965 44 H 3.044470 4.662461 4.599487 9.534967 5.743862 45 H 2.632096 3.930160 3.455481 7.854045 4.314688 46 H 2.745149 4.782144 4.140270 8.473081 5.014241 47 H 2.699053 4.526407 4.395802 9.382514 5.560966 48 H 3.427902 5.713557 5.374891 10.150493 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998999 7.884250 6.673719 27 C 8.706285 9.618483 9.368545 8.137978 7.045786 28 C 10.083281 10.999954 10.732048 9.483131 8.411863 29 C 10.820292 11.833704 11.693545 10.504169 9.355615 30 C 10.279737 11.387012 11.407195 10.315783 9.085068 31 C 8.923794 10.050474 10.126107 9.084351 7.825463 32 H 8.968629 9.532356 9.245849 8.346884 7.705920 33 H 8.977989 10.028276 10.214255 9.379815 8.252078 34 H 5.148623 6.027090 5.843527 4.702637 3.516905 35 H 6.802562 8.064263 8.377794 7.511425 6.139610 36 H 2.909712 4.235067 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285883 9.086436 8.704394 7.417409 6.422626 42 H 11.894838 12.899584 12.733651 11.524865 10.396040 43 H 10.990777 12.148258 12.253182 11.211716 9.951168 44 H 6.708159 7.877764 8.206319 7.444940 6.197131 45 H 5.311053 6.356361 6.567994 5.796215 4.630490 46 H 6.362429 7.338247 7.212584 6.061885 4.842168 47 H 6.749070 7.894659 8.045000 7.085671 5.785070 48 H 7.780553 8.868224 8.852714 7.736805 6.467263 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137098 5.136002 5.710425 6.256610 6.252295 33 H 3.395682 4.310132 4.740035 4.451064 3.559736 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039188 36 H 7.234968 8.256367 9.528705 9.938641 9.113833 37 H 8.326464 9.154188 10.513576 11.136010 10.473275 38 H 10.034374 10.646048 12.028434 12.830136 12.335311 39 H 8.099980 8.171433 9.468238 10.583389 10.535057 40 H 5.844670 6.096445 7.444648 8.443675 8.269331 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433324 5.668796 6.124719 5.451710 46 H 3.360041 3.611566 4.716427 5.485157 5.324315 47 H 3.995880 4.610891 5.522439 5.912923 5.448106 48 H 2.664138 3.038787 3.795163 4.214835 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715385 0.000000 33 H 2.933285 4.152841 0.000000 34 H 4.416138 5.390225 5.247611 0.000000 35 H 2.804534 7.004057 4.398962 3.488094 0.000000 36 H 7.763943 9.350306 8.015635 5.249471 5.199871 37 H 9.099225 9.418069 9.050807 5.696309 6.829033 38 H 10.984214 10.354201 10.832731 7.057178 8.936679 39 H 9.376415 8.350447 9.752171 4.963174 8.037912 40 H 7.066488 7.169739 7.724074 2.689769 5.584950 41 H 3.358345 5.063911 5.009598 3.154518 4.414017 42 H 3.376745 6.939939 5.224859 6.904383 5.947382 43 H 2.129402 6.930833 3.786214 6.532395 4.530779 44 H 2.972312 5.153517 2.540634 3.533879 2.451020 45 H 4.130950 4.682953 3.704671 2.395964 3.255697 46 H 4.353311 7.438577 6.392984 2.552156 3.054041 47 H 4.500933 8.579359 6.691779 3.836276 2.508405 48 H 3.199536 7.594374 5.775824 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685989 2.449231 0.000000 39 H 6.304229 4.943563 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175463 8.844529 10.137696 7.346909 5.421272 42 H 10.993850 12.214005 13.900793 11.565362 9.465184 43 H 9.610826 11.099778 13.062891 11.484726 9.181669 44 H 5.522411 6.720066 8.685345 7.982291 5.776394 45 H 4.826708 5.504169 7.207119 6.317693 4.271470 46 H 5.799770 6.801716 8.358195 6.287618 3.971268 47 H 5.429593 6.936220 8.818148 7.500472 5.133932 48 H 6.718155 8.072204 9.856834 7.990634 5.625339 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371170 6.436794 6.187905 4.651741 4.332315 47 H 4.719873 6.816333 6.074719 4.766470 4.906620 48 H 3.315582 5.103894 4.705191 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841953669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443422852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000017 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 0.000005901 0.000002340 2 9 0.000003007 0.000004359 0.000002077 3 9 -0.000002901 -0.000002576 -0.000001331 4 8 -0.000001091 -0.000001432 -0.000000690 5 7 0.000004736 -0.000001422 0.000000124 6 7 0.000004762 -0.000004101 -0.000001482 7 7 0.000007913 -0.000003703 -0.000001259 8 7 -0.000001453 0.000001244 0.000000313 9 7 -0.000003685 -0.000007644 -0.000003387 10 6 0.000006263 -0.000004224 -0.000000270 11 6 0.000006629 -0.000000759 0.000000894 12 6 0.000003294 0.000000714 0.000000577 13 6 0.000000194 0.000000838 0.000000340 14 6 -0.000001160 0.000003234 0.000001086 15 6 -0.000004190 0.000003473 0.000000862 16 6 -0.000000976 0.000003351 0.000001202 17 6 -0.000000237 0.000004203 0.000001617 18 6 -0.000001107 0.000001846 0.000000589 19 6 -0.000003258 -0.000005998 -0.000002751 20 6 -0.000001647 -0.000000207 -0.000000268 21 6 -0.000000846 0.000000042 -0.000000099 22 6 -0.000001412 -0.000001865 -0.000000873 23 6 -0.000002711 -0.000004064 -0.000001875 24 6 -0.000003512 -0.000004308 -0.000002124 25 6 -0.000003024 -0.000002408 -0.000001280 26 6 0.000000080 0.000000856 0.000000326 27 6 -0.000001405 -0.000000921 -0.000000460 28 6 -0.000001400 -0.000000838 -0.000000574 29 6 -0.000000150 0.000001004 0.000000400 30 6 0.000001331 0.000002766 0.000001310 31 6 0.000001494 0.000002614 0.000001191 32 1 0.000006801 -0.000006965 -0.000001952 33 1 0.000007058 0.000000911 0.000001160 34 1 -0.000001349 -0.000001254 -0.000000622 35 1 -0.000000123 0.000004903 0.000001898 36 1 0.000000157 0.000005042 0.000001990 37 1 0.000000214 0.000001692 0.000000680 38 1 -0.000000749 -0.000001675 -0.000000750 39 1 -0.000004553 -0.000006005 -0.000002866 40 1 -0.000003620 -0.000002582 -0.000001441 41 1 -0.000002393 -0.000002393 -0.000001192 42 1 -0.000000246 0.000001003 0.000000348 43 1 0.000002459 0.000004232 0.000001932 44 1 0.000004252 0.000002430 0.000001460 45 1 0.000003258 0.000000085 0.000000386 46 1 -0.000005244 0.000001808 0.000000101 47 1 -0.000005187 0.000005203 0.000001442 48 1 -0.000004405 0.000003589 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007913 RMS 0.000002885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000066 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= 1.27D-11 DEPred=-1.99D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.23291350D-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= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.017347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103430 6.707365 2 9 0 -1.697011 11.031333 3.033306 3 9 0 2.321689 9.168299 -0.073670 4 8 0 1.177106 8.315097 4.493240 5 7 0 1.079492 11.286959 4.980482 6 7 0 2.365760 11.070364 5.323394 7 7 0 2.157530 13.025849 4.211447 8 7 0 -0.480709 7.326356 6.511797 9 7 0 3.577541 4.015292 12.028148 10 6 0 2.968073 12.140462 4.842014 11 6 0 0.976248 12.449065 4.316273 12 6 0 0.046923 10.313930 5.241097 13 6 0 0.063432 9.133618 4.239872 14 6 0 -1.258352 8.319586 4.396131 15 6 0 -1.263072 7.089965 3.487268 16 6 0 -1.428187 7.895646 5.824563 17 6 0 -2.170578 7.374887 8.072489 18 6 0 -0.877304 7.027782 7.795510 19 6 0 2.820983 4.525286 11.312734 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209767 6.269755 10.078397 22 6 0 0.686063 5.658917 10.933818 23 6 0 1.889906 5.153168 10.432326 24 6 0 2.181777 5.265518 9.070252 25 6 0 1.276002 5.876101 8.223176 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221575 9.170874 1.995450 28 6 0 1.318255 9.627099 0.694059 29 6 0 0.425106 10.532906 0.153625 30 6 0 -0.603150 11.000352 0.960301 31 6 0 -0.697126 10.542545 2.259199 32 1 0 4.028929 12.289709 4.956953 33 1 0 0.036019 12.825300 3.949035 34 1 0 0.990443 7.853049 5.328564 35 1 0 -2.085188 8.975599 4.125577 36 1 0 -2.727371 7.232350 8.982258 37 1 0 -1.128307 6.670764 10.482292 38 1 0 0.463880 5.576417 11.987642 39 1 0 3.111342 4.873607 8.683840 40 1 0 1.495441 5.957830 7.169229 41 1 0 1.937470 8.463538 2.382141 42 1 0 0.535747 10.864226 -0.867932 43 1 0 -1.327379 11.713797 0.596280 44 1 0 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6.243976 9.474001 4.990192 5.952124 18 C 2.538353 6.275263 8.760101 4.096678 5.467543 19 C 8.171468 11.458178 12.306789 7.973111 9.426051 20 C 3.975386 7.547053 9.487648 4.770101 6.243076 21 C 4.688072 8.632371 10.856992 6.107440 7.267961 22 C 6.059509 9.846826 11.668583 6.984087 8.201942 23 C 6.748947 10.107635 11.255383 6.765990 8.246379 24 C 6.284004 9.205125 9.942966 5.590916 7.361997 25 C 4.971930 7.896200 8.987195 4.457679 6.311185 26 C 5.204320 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640698 3.661751 28 C 7.503182 4.066421 1.344167 4.021821 4.602778 29 C 7.741321 3.611699 2.347519 4.931170 4.929033 30 C 6.834380 2.344107 3.602805 4.781377 4.367526 31 C 5.531722 1.355701 4.055130 3.669497 3.334052 32 H 8.284693 6.170115 6.161577 4.913804 3.115324 33 H 6.208092 2.657116 5.897465 4.684033 2.125843 34 H 4.137659 4.753116 5.717187 0.972676 3.452655 35 H 2.845103 2.360038 6.090268 3.348732 4.011041 36 H 2.442264 7.133298 10.547546 6.047195 6.851735 37 H 4.410330 8.650166 11.382815 6.624765 7.513557 38 H 6.752841 10.705405 12.721176 8.010938 9.060329 39 H 7.106807 9.641908 9.785801 5.757278 7.679477 40 H 4.915324 7.282722 7.965512 3.580358 5.776092 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970892 5.888829 43 H 7.270605 2.557632 4.499343 5.745425 5.019606 44 H 3.696755 2.323964 6.411782 3.345493 2.051406 45 H 3.625287 3.890268 6.706599 2.568939 2.057890 46 H 4.223616 4.805383 5.409377 2.567834 5.214087 47 H 3.538182 4.576882 6.401149 3.903555 5.931368 48 H 4.648468 3.724710 4.678645 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688509 0.000000 9 N 9.807965 12.012802 7.606751 0.000000 10 C 1.318946 1.355915 6.152877 10.864178 0.000000 11 C 2.201330 1.318749 5.760659 11.720421 2.083028 12 C 2.440485 3.587388 3.289175 9.909701 3.468228 13 C 3.197768 4.419901 2.953631 9.960094 4.223817 14 C 4.643359 5.818185 2.463185 10.008022 5.714943 15 C 5.690637 6.889098 3.133009 10.287457 6.726473 16 C 4.972327 6.463629 1.301575 8.865604 6.189585 17 C 6.464707 8.097750 2.300820 7.744352 7.717021 18 C 5.742063 7.617909 1.376355 6.843681 7.046245 19 C 8.883550 11.096307 6.464995 1.159436 9.994136 20 C 6.221864 8.289712 2.455755 5.377741 7.517180 21 C 7.231129 9.255809 3.729671 4.819526 8.484313 22 C 7.973832 10.081031 4.867851 3.501387 9.183032 23 C 7.832038 10.037433 5.070809 2.586412 9.013119 24 C 6.911514 9.155944 4.228661 3.501482 8.109322 25 C 6.047865 8.245602 2.849226 4.820530 7.316937 26 C 3.619729 4.165589 4.409663 11.309558 4.257397 27 C 3.999054 4.543951 5.166954 11.523266 4.468963 28 C 4.960950 4.962651 6.509668 12.847503 5.122931 29 C 5.548109 5.067739 7.178358 13.907604 5.570629 30 C 5.277870 4.721647 6.658255 13.739232 5.396404 31 C 4.364534 4.257598 5.336225 12.502407 4.760037 32 H 2.094568 2.144718 6.883986 10.893647 1.077452 33 H 3.224338 2.147066 6.088772 12.467185 3.140598 34 H 3.498948 5.419216 1.960035 8.142843 4.746542 35 H 5.062978 5.866222 3.314876 10.914293 6.005422 36 H 7.352388 8.954749 3.340584 7.705766 8.583080 37 H 7.627529 9.513534 4.076029 5.620161 8.860624 38 H 8.843800 10.900996 5.825754 3.483337 10.020862 39 H 7.088602 9.347252 4.861746 3.484027 8.221152 40 H 5.504776 7.690496 2.492037 5.631846 6.768272 41 H 3.953473 4.920313 4.918825 10.748125 4.542344 42 H 6.459408 5.753511 8.246824 14.915404 6.336282 43 H 6.033149 5.189943 7.413490 14.629178 6.054685 44 H 3.283955 3.899515 3.763510 10.633278 4.107162 45 H 2.619189 4.195462 2.695978 8.930538 3.815038 46 H 5.622617 7.075327 2.924496 9.531894 6.711382 47 H 6.651653 7.841264 3.442856 10.486661 7.717981 48 H 5.879081 6.795456 4.132714 11.228077 6.760475 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867005 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477768 17 C 7.054003 4.644574 4.772095 3.903873 4.682841 18 C 6.703063 4.263565 4.238171 3.656465 4.325925 19 C 10.730321 8.835643 8.880664 8.881278 9.192116 20 C 7.544538 5.242685 5.249536 4.912653 5.438130 21 C 8.531856 6.310365 6.508819 6.131027 6.724966 22 C 9.485895 7.381376 7.567703 7.321289 7.829312 23 C 9.564046 7.548437 7.584621 7.508221 7.869325 24 C 8.698101 6.686291 6.540807 6.558143 6.809207 25 C 7.652293 5.486141 5.286630 5.199985 5.509009 26 C 3.290228 2.527701 1.516850 2.516212 3.004202 27 C 4.024045 3.636015 2.525889 3.554996 3.567797 28 C 4.604443 4.771119 3.793533 4.696150 4.571905 29 C 4.615524 5.106206 4.334308 5.072639 5.081040 30 C 3.981936 4.383946 3.832050 4.406895 4.702360 31 C 3.265969 3.081816 2.546878 3.134166 3.707931 32 H 3.123256 4.454303 5.118622 6.635642 7.563239 33 H 1.077241 2.824274 3.703222 4.709219 5.898722 34 H 4.706197 2.637008 1.919494 2.478744 3.008487 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918479 5.584723 5.821823 4.936868 5.688529 37 H 8.708484 6.490296 6.815695 6.306892 7.008869 38 H 10.312406 8.254317 8.534752 8.253612 8.805086 39 H 9.001212 7.130235 6.869229 7.025201 7.145075 40 H 7.109504 4.979106 4.551638 4.566327 4.737927 41 H 4.533127 3.895093 2.722534 3.780232 3.653967 42 H 5.438910 6.153211 5.413662 6.115908 6.037264 43 H 4.436853 5.042089 4.676264 5.095517 5.453602 44 H 2.638819 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846669 4.213364 46 H 6.184330 4.175262 2.772265 2.157932 1.088373 47 H 6.752460 4.686071 3.498469 2.163384 1.088343 48 H 5.818615 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722553 10.257516 6.734457 27 C 4.827997 7.187676 6.529842 10.533346 7.362477 28 C 6.071486 8.466738 7.874487 11.876150 8.738685 29 C 6.522988 8.911738 8.507678 12.897963 9.517527 30 C 5.829317 8.135358 7.910535 12.681642 9.046931 31 C 4.500260 6.782290 6.560241 11.425891 7.714579 32 H 7.059792 8.502702 7.734107 10.106501 8.040401 33 H 5.473846 7.181849 7.017175 11.439857 8.010385 34 H 2.469332 4.213054 3.202401 7.087678 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619404 2.667718 3.397246 40 H 3.756442 4.032818 2.677115 4.580162 2.144446 41 H 4.847723 7.102203 6.268087 9.800302 6.919753 42 H 7.580171 9.971500 9.579679 13.920240 10.585968 43 H 6.474827 8.685093 8.601757 13.554556 9.808967 44 H 3.044479 4.662469 4.599503 9.534996 5.743884 45 H 2.632090 3.930148 3.455484 7.854071 4.314702 46 H 2.745149 4.782146 4.140264 8.473061 5.014229 47 H 2.699052 4.526411 4.395797 9.382493 5.560954 48 H 3.427902 5.713559 5.374887 10.150476 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.998999 7.884252 6.673722 27 C 8.706277 9.618474 9.368538 8.137974 7.045783 28 C 10.083273 10.999946 10.732040 9.483126 8.411859 29 C 10.820287 11.833699 11.693542 10.504166 9.355614 30 C 10.279736 11.387012 11.407197 10.315786 9.085071 31 C 8.923794 10.050475 10.126111 9.084357 7.825468 32 H 8.968588 9.532317 9.245828 8.346883 7.705919 33 H 8.978009 10.028299 10.214282 9.379842 8.252102 34 H 5.148615 6.027084 5.843524 4.702640 3.516908 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086424 8.704383 7.417402 6.422621 42 H 11.894833 12.899579 12.733646 11.524862 10.396038 43 H 10.990778 12.148260 12.253186 11.211721 9.951172 44 H 6.708176 7.877785 8.206346 7.444972 6.197161 45 H 5.311056 6.356371 6.568017 5.796248 4.630521 46 H 6.362421 7.338235 7.212565 6.061861 4.842146 47 H 6.749065 7.894649 8.044982 7.085646 5.785046 48 H 7.780548 8.868215 8.852700 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137126 5.136037 5.710474 6.256666 6.252346 33 H 3.395650 4.310089 4.739988 4.451021 3.559705 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234965 8.256364 9.528702 9.938639 9.113833 37 H 8.326457 9.154179 10.513567 11.136004 10.473272 38 H 10.034369 10.646039 12.028425 12.830131 12.335310 39 H 8.099986 8.171432 9.468234 10.583388 10.535061 40 H 5.844676 6.096445 7.444646 8.443674 8.269335 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433328 5.668800 6.124722 5.451711 46 H 3.360037 3.611561 4.716420 5.485150 5.324308 47 H 3.995878 4.610888 5.522434 5.912917 5.448100 48 H 2.664135 3.038784 3.795157 4.214827 3.949799 31 32 33 34 35 31 C 0.000000 32 H 5.715423 0.000000 33 H 2.933260 4.152841 0.000000 34 H 4.416138 5.390218 5.247600 0.000000 35 H 2.804532 7.004066 4.398964 3.488094 0.000000 36 H 7.763943 9.350270 8.015656 5.249466 5.199872 37 H 9.099223 9.418014 9.050823 5.696298 6.829034 38 H 10.984214 10.354152 10.832755 7.057170 8.936680 39 H 9.376422 8.350462 9.752200 4.963181 8.037912 40 H 7.066495 7.169757 7.724098 2.689782 5.584948 41 H 3.358345 5.063936 5.009555 3.154515 4.414018 42 H 3.376744 6.940001 5.224817 6.904382 5.947381 43 H 2.129402 6.930887 3.786193 6.532395 4.530777 44 H 2.972308 5.153516 2.540642 3.533887 2.451022 45 H 4.130950 4.682946 3.704679 2.395971 3.255689 46 H 4.353305 7.438581 6.392963 2.552153 3.054041 47 H 4.500929 8.579366 6.691770 3.836273 2.508405 48 H 3.199530 7.594392 5.775801 3.651987 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844516 10.137682 7.346904 5.421270 42 H 10.993848 12.213999 13.900786 11.565360 9.465183 43 H 9.610826 11.099777 13.062893 11.484732 9.181673 44 H 5.522418 6.720075 8.685363 7.982327 5.776427 45 H 4.826694 5.504159 7.207124 6.317735 4.271511 46 H 5.799773 6.801713 8.358185 6.287590 3.971239 47 H 5.429599 6.936222 8.818141 7.500441 5.133901 48 H 6.718158 8.072203 9.856828 7.990612 5.625319 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246956 4.715951 0.000000 45 H 4.478451 7.181604 6.118474 1.767023 0.000000 46 H 3.371166 6.436786 6.187898 4.651744 4.332315 47 H 4.719871 6.816327 6.074713 4.766474 4.906615 48 H 3.315582 5.103887 4.705183 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839976307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441445539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000014 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3054 760. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000148 0.000005878 0.000002303 2 9 0.000002932 0.000004451 0.000002049 3 9 -0.000002904 -0.000002566 -0.000001337 4 8 -0.000001151 -0.000001342 -0.000000642 5 7 0.000005070 -0.000001138 -0.000000033 6 7 0.000004744 -0.000003553 -0.000000293 7 7 0.000007287 -0.000002601 0.000000692 8 7 -0.000001510 0.000001422 0.000000367 9 7 -0.000003695 -0.000007602 -0.000003410 10 6 0.000006622 -0.000005666 -0.000002277 11 6 0.000006663 -0.000001232 -0.000000244 12 6 0.000003244 0.000000489 0.000000654 13 6 0.000000265 0.000000704 0.000000311 14 6 -0.000001174 0.000003315 0.000001196 15 6 -0.000004217 0.000003466 0.000000882 16 6 -0.000000923 0.000003225 0.000001129 17 6 -0.000000245 0.000004214 0.000001628 18 6 -0.000001129 0.000001719 0.000000566 19 6 -0.000003279 -0.000006030 -0.000002724 20 6 -0.000001661 -0.000000209 -0.000000262 21 6 -0.000000868 0.000000016 -0.000000088 22 6 -0.000001359 -0.000001875 -0.000000896 23 6 -0.000002703 -0.000004055 -0.000001916 24 6 -0.000003515 -0.000004317 -0.000002060 25 6 -0.000002955 -0.000002387 -0.000001281 26 6 0.000000225 0.000000823 0.000000345 27 6 -0.000001318 -0.000000929 -0.000000561 28 6 -0.000001460 -0.000000844 -0.000000429 29 6 -0.000000107 0.000000978 0.000000359 30 6 0.000001372 0.000002797 0.000001187 31 6 0.000001439 0.000002716 0.000001213 32 1 0.000006817 -0.000006900 -0.000001889 33 1 0.000007101 0.000000887 0.000001183 34 1 -0.000001415 -0.000001184 -0.000000649 35 1 -0.000000127 0.000004893 0.000001910 36 1 0.000000169 0.000005084 0.000002009 37 1 0.000000212 0.000001679 0.000000684 38 1 -0.000000756 -0.000001681 -0.000000734 39 1 -0.000004558 -0.000005988 -0.000002867 40 1 -0.000003613 -0.000002589 -0.000001416 41 1 -0.000002431 -0.000002364 -0.000001223 42 1 -0.000000260 0.000001008 0.000000364 43 1 0.000002457 0.000004235 0.000001939 44 1 0.000004181 0.000002410 0.000001408 45 1 0.000003233 0.000000081 0.000000430 46 1 -0.000005243 0.000001802 0.000000104 47 1 -0.000005187 0.000005185 0.000001428 48 1 -0.000004419 0.000003578 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007602 RMS 0.000002887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000683 RMS 0.000000079 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.91D-11 DEPred=-2.02D-11 R= 9.47D-01 Trust test= 9.47D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.79249176D-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= 2.32587038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 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D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.932311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103410 6.707356 2 9 0 -1.696997 11.031344 3.033322 3 9 0 2.321680 9.168302 -0.073679 4 8 0 1.177104 8.315076 4.493228 5 7 0 1.079503 11.286945 4.980477 6 7 0 2.365781 11.070339 5.323347 7 7 0 2.157522 13.025855 4.211458 8 7 0 -0.480710 7.326354 6.511797 9 7 0 3.577543 4.015326 12.028169 10 6 0 2.968083 12.140443 4.841967 11 6 0 0.976242 12.449067 4.316299 12 6 0 0.046939 10.313913 5.241101 13 6 0 0.063435 9.133607 4.239868 14 6 0 -1.258354 8.319584 4.396128 15 6 0 -1.263085 7.089966 3.487261 16 6 0 -1.428189 7.895639 5.824560 17 6 0 -2.170586 7.374869 8.072482 18 6 0 -0.877309 7.027774 7.795507 19 6 0 2.820984 4.525312 11.312751 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209782 6.269739 10.078394 22 6 0 0.686049 5.658910 10.933821 23 6 0 1.889905 5.153185 10.432338 24 6 0 2.181788 5.265550 9.070268 25 6 0 1.276013 5.876124 8.223186 26 6 0 0.193143 9.629452 2.812231 27 6 0 1.221571 9.170870 1.995443 28 6 0 1.318251 9.627104 0.694056 29 6 0 0.425108 10.532923 0.153631 30 6 0 -0.603142 11.000371 0.960314 31 6 0 -0.697118 10.542554 2.259209 32 1 0 4.028943 12.289686 4.956879 33 1 0 0.036003 12.825314 3.949099 34 1 0 0.990442 7.853031 5.328554 35 1 0 -2.085186 8.975603 4.125579 36 1 0 -2.727381 7.232329 8.982248 37 1 0 -1.128333 6.670729 10.482283 38 1 0 0.463855 5.576398 11.987641 39 1 0 3.111364 4.873657 8.683862 40 1 0 1.495461 5.957864 7.169242 41 1 0 1.937462 8.463525 2.382127 42 1 0 0.535749 10.864249 -0.867923 43 1 0 -1.327366 11.713824 0.596300 44 1 0 -0.907525 10.831613 5.209941 45 1 0 0.199422 9.921291 6.243553 46 1 0 -0.412944 6.452161 3.721826 47 1 0 -2.178841 6.518878 3.627759 48 1 0 -1.198186 7.387804 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850260 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646707 4.215435 4.784839 0.000000 5 N 5.382832 3.400838 5.619266 3.013129 0.000000 6 N 6.202817 4.663893 5.722550 3.113443 1.348698 7 N 7.487704 4.497042 5.768021 4.819964 2.185708 8 N 2.551088 5.225523 7.390173 2.792944 4.523880 9 N 9.328286 12.567918 13.213065 9.001406 10.430083 10 C 7.365005 5.124868 5.780574 4.238238 2.077108 11 C 6.296666 3.286666 5.643184 4.142648 1.342506 12 C 3.966931 2.903500 5.893535 2.414940 1.442534 13 C 3.993457 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789313 2.437397 3.822601 15 C 3.752917 3.991090 5.463544 2.909877 5.033095 16 C 1.731084 4.206651 7.104253 2.955659 4.301390 17 C 1.711817 6.243976 9.474006 4.990198 5.952136 18 C 2.538353 6.275259 8.760108 4.096682 5.467545 19 C 8.171469 11.458165 12.306805 7.973114 9.426035 20 C 3.975386 7.547046 9.487658 4.770105 6.243072 21 C 4.688071 8.632366 10.857005 6.107450 7.267970 22 C 6.059508 9.846819 11.668598 6.984095 8.201944 23 C 6.748947 10.107624 11.255398 6.765993 8.246366 24 C 6.284006 9.205111 9.942978 5.590912 7.361972 25 C 4.971932 7.896187 8.987204 4.457674 6.311162 26 C 5.204324 2.363644 3.615496 2.349790 2.869531 27 C 6.352254 3.613391 2.343398 2.640699 3.661746 28 C 7.503184 4.066421 1.344167 4.021822 4.602769 29 C 7.741323 3.611699 2.347519 4.931171 4.929019 30 C 6.834384 2.344107 3.602805 4.781377 4.367509 31 C 5.531726 1.355701 4.055130 3.669497 3.334037 32 H 8.284722 6.170080 6.161518 4.913806 3.115324 33 H 6.208082 2.657116 5.897525 4.684062 2.125844 34 H 4.137664 4.753114 5.717189 0.972676 3.452659 35 H 2.845102 2.360040 6.090269 3.348731 4.011036 36 H 2.442263 7.133298 10.547551 6.047202 6.851749 37 H 4.410328 8.650166 11.382829 6.624779 7.513579 38 H 6.752839 10.705399 12.721193 8.010950 9.060339 39 H 7.106809 9.641891 9.785812 5.757269 7.679439 40 H 4.915328 7.282708 7.965517 3.580343 5.776056 41 H 6.501105 4.497448 2.583663 2.248762 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888814 43 H 7.270608 2.557632 4.499343 5.745425 5.019587 44 H 3.696759 2.323969 6.411787 3.345491 2.051405 45 H 3.625314 3.890271 6.706593 2.568935 2.057892 46 H 4.223606 4.805388 5.409386 2.567833 5.214091 47 H 3.538166 4.576886 6.401155 3.903553 5.931368 48 H 4.648459 3.724716 4.678649 3.272332 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688507 0.000000 9 N 9.807967 12.012788 7.606753 0.000000 10 C 1.318946 1.355915 6.152882 10.864183 0.000000 11 C 2.201330 1.318749 5.760651 11.720397 2.083029 12 C 2.440485 3.587388 3.289162 9.909675 3.468228 13 C 3.197757 4.419909 2.953627 9.960090 4.223810 14 C 4.643354 5.818187 2.463187 10.008026 5.714937 15 C 5.690628 6.889106 3.133018 10.287478 6.726465 16 C 4.972337 6.463631 1.301575 8.865605 6.189593 17 C 6.464740 8.097757 2.300820 7.744352 7.717049 18 C 5.742085 7.617912 1.376355 6.843682 7.046264 19 C 8.883555 11.096296 6.464997 1.159436 9.994144 20 C 6.221881 8.289711 2.455755 5.377742 7.517196 21 C 7.231166 9.255819 3.729672 4.819526 8.484349 22 C 7.973863 10.081035 4.867853 3.501387 9.183063 23 C 7.832047 10.037425 5.070811 2.586412 9.013129 24 C 6.911501 9.155925 4.228662 3.501482 8.109313 25 C 6.047854 8.245585 2.849227 4.820530 7.316929 26 C 3.619698 4.165594 4.409662 11.309558 4.257370 27 C 3.999018 4.543966 5.166958 11.523274 4.468933 28 C 4.960905 4.962660 6.509672 12.847513 5.122888 29 C 5.548062 5.067734 7.178361 13.907609 5.570578 30 C 5.277827 4.721630 6.658254 13.739229 5.396355 31 C 4.364498 4.257584 5.336224 12.502401 4.759999 32 H 2.094568 2.144718 6.883996 10.893665 1.077452 33 H 3.224339 2.147066 6.088758 12.467148 3.140598 34 H 3.498950 5.419233 1.960036 8.142845 4.746550 35 H 5.062971 5.866215 3.314875 10.914292 6.005411 36 H 7.352427 8.954756 3.340584 7.705765 8.583113 37 H 7.627583 9.513555 4.076030 5.620160 8.860676 38 H 8.843842 10.901007 5.825755 3.483337 10.020904 39 H 7.088570 9.347221 4.861747 3.484027 8.221124 40 H 5.504742 7.690469 2.492038 5.631846 6.768243 41 H 3.953443 4.920338 4.918830 10.748139 4.542325 42 H 6.459359 5.753503 8.246827 14.915411 6.336227 43 H 6.033107 5.189917 7.413489 14.629171 6.054633 44 H 3.283958 3.899510 3.763487 10.633242 4.107162 45 H 2.619199 4.195460 2.695965 8.930505 3.815045 46 H 5.622610 7.075343 2.924507 9.531920 6.711380 47 H 6.651647 7.841269 3.442868 10.486688 7.717974 48 H 5.879063 6.795464 4.132722 11.228098 6.760459 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867013 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892140 2.503748 1.499663 2.477768 17 C 7.054000 4.644579 4.772099 3.903873 4.682838 18 C 6.703056 4.263559 4.238172 3.656466 4.325930 19 C 10.730299 8.835619 8.880660 8.881282 9.192135 20 C 7.544526 5.242671 5.249534 4.912655 5.438140 21 C 8.531852 6.310361 6.508823 6.131029 6.724972 22 C 9.485886 7.381367 7.567705 7.321291 7.829322 23 C 9.564027 7.548415 7.584618 7.508225 7.869342 24 C 8.698073 6.686260 6.540798 6.558146 6.809229 25 C 7.652268 5.486112 5.286621 5.199989 5.509030 26 C 3.290242 2.527701 1.516850 2.516213 3.004206 27 C 4.024069 3.636015 2.525889 3.554997 3.567800 28 C 4.604464 4.771117 3.793533 4.696152 4.571910 29 C 4.615534 5.106205 4.334308 5.072642 5.081047 30 C 3.981935 4.383944 3.832051 4.406897 4.702367 31 C 3.265967 3.081814 2.546878 3.134168 3.707937 32 H 3.123257 4.454303 5.118612 6.635636 7.563228 33 H 1.077240 2.824274 3.703242 4.709225 5.898741 34 H 4.706209 2.637003 1.919493 2.478744 3.008490 35 H 4.633969 2.753438 2.157452 1.089591 2.153816 36 H 7.918476 5.584729 5.821828 4.936867 5.688524 37 H 8.708490 6.490304 6.815704 6.306894 7.008869 38 H 10.312401 8.254313 8.534756 8.253614 8.805094 39 H 9.001177 7.130195 6.869216 7.025205 7.145102 40 H 7.109472 4.979067 4.551623 4.566331 4.737955 41 H 4.533156 3.895092 2.722534 3.780233 3.653969 42 H 5.438919 6.153209 5.413662 6.115911 6.037272 43 H 4.436844 5.042087 4.676264 5.095520 5.453609 44 H 2.638813 1.086271 2.183352 2.663768 4.134485 45 H 3.272218 1.087342 2.157241 2.846674 4.213368 46 H 6.184344 4.175262 2.772266 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818626 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140599 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257516 6.734458 27 C 4.827999 7.187680 6.529847 10.533355 7.362483 28 C 6.071489 8.466742 7.874491 11.876160 8.738692 29 C 6.522991 8.911741 8.507681 12.897968 9.517531 30 C 5.829318 8.135360 7.910535 12.681640 9.046930 31 C 4.500261 6.782292 6.560240 11.425886 7.714577 32 H 7.059802 8.502739 7.734135 10.106522 8.040428 33 H 5.473838 7.181830 7.017155 11.439822 8.010360 34 H 2.469334 4.213060 3.202405 7.087680 3.801858 35 H 2.117664 4.260009 4.326821 9.773998 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718317 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157559 5.876125 4.619405 2.667718 3.397246 40 H 3.756445 4.032821 2.677116 4.580161 2.144447 41 H 4.847726 7.102209 6.268094 9.800316 6.919762 42 H 7.580173 9.971503 9.579682 13.920246 10.585973 43 H 6.474828 8.685094 8.601756 13.554551 9.808965 44 H 3.044468 4.662460 4.599484 9.534961 5.743858 45 H 2.632097 3.930163 3.455481 7.854040 4.314686 46 H 2.745149 4.782143 4.140271 8.473085 5.014243 47 H 2.699053 4.526405 4.395803 9.382518 5.560968 48 H 3.427902 5.713556 5.374892 10.150496 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.998999 7.884248 6.673718 27 C 8.706287 9.618485 9.368546 8.137978 7.045786 28 C 10.083283 10.999956 10.732049 9.483131 8.411863 29 C 10.820293 11.833705 11.693546 10.504169 9.355615 30 C 10.279738 11.387013 11.407195 10.315782 9.085067 31 C 8.923795 10.050474 10.126106 9.084349 7.825461 32 H 8.968639 9.532364 9.245852 8.346882 7.705918 33 H 8.977987 10.028273 10.214250 9.379808 8.252072 34 H 5.148625 6.027092 5.843527 4.702636 3.516903 35 H 6.802562 8.064263 8.377794 7.511425 6.139610 36 H 2.909711 4.235066 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285885 9.086439 8.704396 7.417410 6.422627 42 H 11.894840 12.899586 12.733652 11.524865 10.396040 43 H 10.990777 12.148258 12.253182 11.211714 9.951167 44 H 6.708157 7.877761 8.206313 7.444933 6.197124 45 H 5.311053 6.356360 6.567989 5.796207 4.630482 46 H 6.362430 7.338249 7.212587 6.061890 4.842173 47 H 6.749071 7.894661 8.045004 7.085677 5.785075 48 H 7.780554 8.868225 8.852717 7.736808 6.467266 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137093 5.135996 5.710416 6.256599 6.252286 33 H 3.395688 4.310140 4.740043 4.451071 3.559741 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039189 36 H 7.234968 8.256368 9.528705 9.938641 9.113834 37 H 8.326466 9.154191 10.513578 11.136013 10.473277 38 H 10.034375 10.646051 12.028437 12.830138 12.335312 39 H 8.099978 8.171433 9.468238 10.583388 10.535055 40 H 5.844667 6.096444 7.444647 8.443674 8.269329 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198108 5.176692 5.237499 4.263855 45 H 3.443716 4.433324 5.668796 6.124718 5.451710 46 H 3.360042 3.611567 4.716428 5.485159 5.324316 47 H 3.995881 4.610892 5.522440 5.912924 5.448107 48 H 2.664138 3.038787 3.795163 4.214836 3.949808 31 32 33 34 35 31 C 0.000000 32 H 5.715378 0.000000 33 H 2.933289 4.152841 0.000000 34 H 4.416138 5.390226 5.247614 0.000000 35 H 2.804534 7.004055 4.398962 3.488094 0.000000 36 H 7.763944 9.350314 8.015633 5.249473 5.199870 37 H 9.099227 9.418082 9.050806 5.696312 6.829033 38 H 10.984215 10.354212 10.832729 7.057181 8.936679 39 H 9.376412 8.350440 9.752163 4.963172 8.037912 40 H 7.066486 7.169731 7.724067 2.689765 5.584950 41 H 3.358345 5.063907 5.009606 3.154518 4.414017 42 H 3.376745 6.939928 5.224866 6.904383 5.947382 43 H 2.129402 6.930824 3.786218 6.532395 4.530779 44 H 2.972314 5.153517 2.540633 3.533878 2.451020 45 H 4.130950 4.682954 3.704670 2.395962 3.255698 46 H 4.353312 7.438576 6.392987 2.552157 3.054041 47 H 4.500934 8.579357 6.691781 3.836277 2.508405 48 H 3.199537 7.594370 5.775828 3.651988 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685989 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844532 10.137699 7.346909 5.421271 42 H 10.993850 12.214007 13.900795 11.565362 9.465183 43 H 9.610826 11.099779 13.062892 11.484724 9.181667 44 H 5.522411 6.720067 8.685343 7.982282 5.776385 45 H 4.826712 5.504173 7.207120 6.317683 4.271460 46 H 5.799769 6.801715 8.358196 6.287625 3.971274 47 H 5.429591 6.936218 8.818149 7.500480 5.133940 48 H 6.718154 8.072204 9.856835 7.990639 5.625344 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246963 4.715957 0.000000 45 H 4.478446 7.181600 6.118474 1.767023 0.000000 46 H 3.371170 6.436796 6.187906 4.651741 4.332316 47 H 4.719873 6.816334 6.074720 4.766469 4.906620 48 H 3.315582 5.103896 4.705193 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842263765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443732939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000016 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1342. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 542 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 0.000005915 0.000002339 2 9 0.000003005 0.000004351 0.000002090 3 9 -0.000002904 -0.000002576 -0.000001328 4 8 -0.000001074 -0.000001455 -0.000000703 5 7 0.000004713 -0.000001512 0.000000165 6 7 0.000004791 -0.000004203 -0.000001776 7 7 0.000008051 -0.000003914 -0.000001669 8 7 -0.000001462 0.000001198 0.000000329 9 7 -0.000003698 -0.000007640 -0.000003396 10 6 0.000006196 -0.000003973 0.000000192 11 6 0.000006595 -0.000000636 0.000001130 12 6 0.000003268 0.000000733 0.000000551 13 6 0.000000232 0.000000857 0.000000368 14 6 -0.000001179 0.000003223 0.000001079 15 6 -0.000004186 0.000003486 0.000000869 16 6 -0.000000963 0.000003352 0.000001236 17 6 -0.000000240 0.000004192 0.000001600 18 6 -0.000001086 0.000001890 0.000000576 19 6 -0.000003238 -0.000006006 -0.000002741 20 6 -0.000001641 -0.000000204 -0.000000282 21 6 -0.000000837 0.000000036 -0.000000086 22 6 -0.000001400 -0.000001866 -0.000000881 23 6 -0.000002735 -0.000004053 -0.000001876 24 6 -0.000003525 -0.000004303 -0.000002123 25 6 -0.000003021 -0.000002414 -0.000001282 26 6 0.000000042 0.000000868 0.000000356 27 6 -0.000001381 -0.000000935 -0.000000479 28 6 -0.000001419 -0.000000816 -0.000000590 29 6 -0.000000144 0.000000999 0.000000402 30 6 0.000001357 0.000002752 0.000001298 31 6 0.000001483 0.000002623 0.000001191 32 1 0.000006786 -0.000006967 -0.000001975 33 1 0.000007038 0.000000919 0.000001151 34 1 -0.000001331 -0.000001261 -0.000000624 35 1 -0.000000141 0.000004916 0.000001891 36 1 0.000000156 0.000005036 0.000001987 37 1 0.000000209 0.000001698 0.000000683 38 1 -0.000000748 -0.000001674 -0.000000754 39 1 -0.000004549 -0.000006008 -0.000002869 40 1 -0.000003621 -0.000002582 -0.000001441 41 1 -0.000002382 -0.000002401 -0.000001186 42 1 -0.000000248 0.000000997 0.000000364 43 1 0.000002457 0.000004231 0.000001936 44 1 0.000004236 0.000002438 0.000001462 45 1 0.000003265 0.000000089 0.000000377 46 1 -0.000005243 0.000001809 0.000000103 47 1 -0.000005185 0.000005203 0.000001442 48 1 -0.000004405 0.000003590 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008051 RMS 0.000002890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000826 RMS 0.000000094 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= 2.82D-11 DEPred=-2.93D-11 R=-9.62D-01 Trust test=-9.62D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.53825897D-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= 2.32587046D-03 Quartic linear search produced a step of -0.74833. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 0.00000 -0.00000 -0.00000 -0.00000 2.92502 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 -0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 -0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 -0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R48 2.62294 0.00000 -0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12752 0.00000 -0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 -0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 -0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 -0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 -0.00000 -0.00000 -0.00000 1.91347 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 -0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 -0.00000 0.00000 -0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91481 -0.00000 -0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 -0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 -0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 -0.00000 0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 -0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 -0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 -0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 -0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 -0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 -0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 -0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 -0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 -0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 -0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 -0.00000 0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 -0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 -0.00000 0.00000 0.00000 2.07377 A82 2.05773 0.00000 -0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 0.00000 0.00000 3.13286 D3 0.00532 -0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 0.00000 0.00001 0.00001 0.00001 1.24526 D6 -0.84945 -0.00000 0.00001 0.00001 0.00001 -0.84944 D7 -2.93283 0.00000 0.00001 0.00001 0.00002 -2.93282 D8 0.00645 0.00000 0.00000 -0.00000 0.00000 0.00646 D9 3.07601 0.00000 0.00000 -0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 -0.00000 0.00000 -0.00818 D11 -3.13719 -0.00000 -0.00000 0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00001 -0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 -0.00000 0.00000 0.00000 0.08222 D14 -1.34610 -0.00000 -0.00002 -0.00002 -0.00004 -1.34614 D15 2.79846 -0.00000 -0.00002 -0.00002 -0.00004 2.79842 D16 0.75157 -0.00000 -0.00002 -0.00002 -0.00004 0.75153 D17 1.70921 -0.00000 -0.00002 -0.00002 -0.00004 1.70917 D18 -0.42941 -0.00000 -0.00002 -0.00002 -0.00004 -0.42945 D19 -2.47631 -0.00000 -0.00002 -0.00002 -0.00004 -2.47635 D20 -0.00289 -0.00000 -0.00001 0.00001 -0.00001 -0.00289 D21 3.13046 0.00000 0.00000 -0.00000 0.00000 3.13046 D22 -0.00178 0.00000 0.00002 -0.00001 0.00001 -0.00177 D23 -3.13497 0.00000 0.00000 -0.00000 0.00000 -3.13497 D24 0.00588 -0.00000 -0.00001 0.00001 -0.00001 0.00587 D25 3.13419 -0.00000 -0.00000 0.00000 -0.00000 3.13419 D26 -0.00632 -0.00000 -0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 0.00000 -0.00000 -0.00000 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-0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.218703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103438 6.707368 2 9 0 -1.697017 11.031333 3.033300 3 9 0 2.321688 9.168299 -0.073670 4 8 0 1.177106 8.315105 4.493241 5 7 0 1.079489 11.286960 4.980487 6 7 0 2.365751 11.070368 5.323423 7 7 0 2.157539 13.025844 4.211457 8 7 0 -0.480709 7.326354 6.511795 9 7 0 3.577543 4.015289 12.028144 10 6 0 2.968073 12.140458 4.842038 11 6 0 0.976255 12.449059 4.316266 12 6 0 0.046916 10.313933 5.241095 13 6 0 0.063429 9.133621 4.239870 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263067 7.089963 3.487269 16 6 0 -1.428187 7.895646 5.824562 17 6 0 -2.170574 7.374894 8.072491 18 6 0 -0.877303 7.027784 7.795509 19 6 0 2.820985 4.525283 11.312730 20 6 0 0.069025 6.385151 8.712400 21 6 0 -0.209761 6.269762 10.078396 22 6 0 0.686069 5.658923 10.933817 23 6 0 1.889907 5.153167 10.432323 24 6 0 2.181775 5.265511 9.070248 25 6 0 1.276000 5.876095 8.223172 26 6 0 0.193137 9.629456 2.812229 27 6 0 1.221572 9.170877 1.995449 28 6 0 1.318252 9.627099 0.694057 29 6 0 0.425102 10.532904 0.153621 30 6 0 -0.603155 11.000350 0.960296 31 6 0 -0.697131 10.542544 2.259195 32 1 0 4.028927 12.289707 4.956993 33 1 0 0.036032 12.825291 3.949010 34 1 0 0.990441 7.853054 5.328563 35 1 0 -2.085190 8.975594 4.125573 36 1 0 -2.727365 7.232362 8.982262 37 1 0 -1.128298 6.670777 10.482293 38 1 0 0.463888 5.576427 11.987642 39 1 0 3.111337 4.873594 8.683834 40 1 0 1.495436 5.957819 7.169224 41 1 0 1.937468 8.463542 2.382141 42 1 0 0.535744 10.864221 -0.867936 43 1 0 -1.327384 11.713792 0.596272 44 1 0 -0.907546 10.831635 5.209916 45 1 0 0.199380 9.921316 6.243552 46 1 0 -0.412919 6.452169 3.721838 47 1 0 -2.178816 6.518864 3.627768 48 1 0 -1.198169 7.387796 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626147 5.410559 0.000000 4 O 4.646699 4.215436 4.784839 0.000000 5 N 5.382806 3.400863 5.619278 3.013114 0.000000 6 N 6.202769 4.663933 5.722624 3.113447 1.348698 7 N 7.487688 4.497081 5.768008 4.819929 2.185708 8 N 2.551088 5.225534 7.390165 2.792945 4.523884 9 N 9.328286 12.567939 13.213046 9.001405 10.430098 10 C 7.364966 5.124915 5.780634 4.238225 2.077108 11 C 6.296660 3.286690 5.643147 4.142612 1.342506 12 C 3.966908 2.903502 5.893538 2.414938 1.442534 13 C 3.993447 2.855922 4.869042 1.405149 2.493543 14 C 2.844707 3.066481 5.789310 2.437398 3.822602 15 C 3.752932 3.991090 5.463536 2.909879 5.033095 16 C 1.731084 4.206655 7.104249 2.955658 4.301384 17 C 1.711817 6.243978 9.473999 4.990190 5.952114 18 C 2.538353 6.275267 8.760099 4.096678 5.467537 19 C 8.171468 11.458185 12.306786 7.973112 9.426048 20 C 3.975386 7.547058 9.487646 4.770101 6.243071 21 C 4.688072 8.632374 10.856989 6.107437 7.267952 22 C 6.059509 9.846830 11.668579 6.984085 8.201934 23 C 6.748947 10.107641 11.255381 6.765991 8.246375 24 C 6.284005 9.205133 9.942965 5.590919 7.361999 25 C 4.971930 7.896207 8.987194 4.457683 6.311187 26 C 5.204317 2.363644 3.615496 2.349790 2.869543 27 C 6.352249 3.613391 2.343398 2.640698 3.661755 28 C 7.503180 4.066421 1.344167 4.021821 4.602785 29 C 7.741320 3.611699 2.347519 4.931170 4.929042 30 C 6.834380 2.344107 3.602805 4.781377 4.367536 31 C 5.531721 1.355701 4.055129 3.669497 3.334061 32 H 8.284675 6.170133 6.161609 4.913798 3.115323 33 H 6.208096 2.657117 5.897438 4.684016 2.125843 34 H 4.137655 4.753117 5.717185 0.972676 3.452650 35 H 2.845102 2.360043 6.090267 3.348732 4.011045 36 H 2.442264 7.133299 10.547544 6.047192 6.851723 37 H 4.410330 8.650167 11.382810 6.624760 7.513544 38 H 6.752841 10.705408 12.721171 8.010935 9.060318 39 H 7.106807 9.641917 9.785802 5.757284 7.679482 40 H 4.915324 7.282731 7.965512 3.580366 5.776099 41 H 6.501099 4.497448 2.583663 2.248761 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888839 43 H 7.270605 2.557632 4.499343 5.745425 5.019618 44 H 3.696753 2.323962 6.411780 3.345492 2.051406 45 H 3.625269 3.890267 6.706603 2.568939 2.057889 46 H 4.223622 4.805386 5.409373 2.567834 5.214084 47 H 3.538190 4.576887 6.401146 3.903554 5.931369 48 H 4.648472 3.724713 4.678642 3.272337 5.180115 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851000 6.688505 0.000000 9 N 9.807949 12.012790 7.606751 0.000000 10 C 1.318946 1.355915 6.152869 10.864159 0.000000 11 C 2.201330 1.318749 5.760660 11.720420 2.083028 12 C 2.440485 3.587388 3.289179 9.909706 3.468227 13 C 3.197775 4.419899 2.953633 9.960097 4.223818 14 C 4.643362 5.818187 2.463185 10.008022 5.714944 15 C 5.690642 6.889099 3.133006 10.287452 6.726474 16 C 4.972320 6.463627 1.301575 8.865604 6.189579 17 C 6.464685 8.097740 2.300820 7.744352 7.717002 18 C 5.742046 7.617902 1.376355 6.843681 7.046229 19 C 8.883533 11.096296 6.464995 1.159436 9.994118 20 C 6.221846 8.289703 2.455755 5.377741 7.517163 21 C 7.231103 9.255795 3.729671 4.819526 8.484289 22 C 7.973806 10.081016 4.867851 3.501387 9.183007 23 C 7.832021 10.037423 5.070809 2.586412 9.013100 24 C 6.911505 9.155939 4.228661 3.501481 8.109311 25 C 6.047857 8.245598 2.849226 4.820530 7.316928 26 C 3.619748 4.165593 4.409664 11.309561 4.257408 27 C 3.999078 4.543952 5.166954 11.523266 4.468976 28 C 4.960978 4.962658 6.509667 12.847503 5.122951 29 C 5.548139 5.067753 7.178359 13.907605 5.570654 30 C 5.277896 4.721664 6.658257 13.739235 5.396428 31 C 4.364555 4.257611 5.336228 12.502411 4.760055 32 H 2.094568 2.144718 6.883975 10.893618 1.077452 33 H 3.224338 2.147066 6.088776 12.467190 3.140598 34 H 3.498944 5.419207 1.960035 8.142845 4.746533 35 H 5.062983 5.866230 3.314877 10.914293 6.005427 36 H 7.352362 8.954737 3.340584 7.705765 8.583058 37 H 7.627497 9.513516 4.076028 5.620161 8.860595 38 H 8.843770 10.900978 5.825754 3.483337 10.020834 39 H 7.088601 9.347250 4.861747 3.484027 8.221146 40 H 5.504779 7.690498 2.492037 5.631846 6.768271 41 H 3.953493 4.920308 4.918823 10.748124 4.542351 42 H 6.459439 5.753527 8.246825 14.915405 6.336309 43 H 6.033175 5.189965 7.413493 14.629182 6.054711 44 H 3.283954 3.899516 3.763519 10.633289 4.107162 45 H 2.619184 4.195462 2.695979 8.930546 3.815036 46 H 5.622618 7.075322 2.924492 9.531888 6.711377 47 H 6.651655 7.841267 3.442850 10.486652 7.717982 48 H 5.879092 6.795460 4.132712 11.228073 6.760481 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439653 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867002 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892140 2.503747 1.499663 2.477768 17 C 7.054000 4.644568 4.772093 3.903874 4.682843 18 C 6.703062 4.263565 4.238171 3.656465 4.325924 19 C 10.730320 8.835648 8.880667 8.881278 9.192111 20 C 7.544537 5.242687 5.249537 4.912653 5.438127 21 C 8.531852 6.310364 6.508818 6.131026 6.724965 22 C 9.485892 7.381376 7.567704 7.321288 7.829310 23 C 9.564045 7.548442 7.584624 7.508221 7.869320 24 C 8.698103 6.686300 6.540812 6.558143 6.809201 25 C 7.652295 5.486150 5.286635 5.199985 5.509003 26 C 3.290222 2.527702 1.516850 2.516212 3.004203 27 C 4.024034 3.636017 2.525889 3.554995 3.567795 28 C 4.604434 4.771121 3.793533 4.696150 4.571903 29 C 4.615521 5.106209 4.334309 5.072640 5.081039 30 C 3.981938 4.383948 3.832051 4.406896 4.702361 31 C 3.265970 3.081818 2.546879 3.134168 3.707933 32 H 3.123256 4.454303 5.118625 6.635644 7.563242 33 H 1.077240 2.824273 3.703211 4.709218 5.898716 34 H 4.706188 2.637009 1.919494 2.478741 3.008483 35 H 4.633980 2.753437 2.157452 1.089591 2.153817 36 H 7.918475 5.584715 5.821821 4.936868 5.688532 37 H 8.708478 6.490290 6.815692 6.306891 7.008869 38 H 10.312400 8.254315 8.534751 8.253611 8.805084 39 H 9.001216 7.130247 6.869235 7.025202 7.145068 40 H 7.109509 4.979119 4.551646 4.566328 4.737920 41 H 4.533113 3.895093 2.722533 3.780230 3.653963 42 H 5.438907 6.153214 5.413663 6.115909 6.037264 43 H 4.436860 5.042092 4.676264 5.095519 5.453604 44 H 2.638822 1.086271 2.183353 2.663777 4.134491 45 H 3.272225 1.087342 2.157240 2.846664 4.213360 46 H 6.184321 4.175261 2.772264 2.157932 1.088373 47 H 6.752460 4.686070 3.498469 2.163384 1.088343 48 H 5.818612 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722554 10.257518 6.734458 27 C 4.827996 7.187674 6.529841 10.533347 7.362477 28 C 6.071486 8.466736 7.874486 11.876150 8.738685 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829318 8.135358 7.910536 12.681645 9.046933 31 C 4.500262 6.782290 6.560243 11.425895 7.714582 32 H 7.059783 8.502678 7.734087 10.106473 8.040378 33 H 5.473849 7.181854 7.017181 11.439863 8.010391 34 H 2.469330 4.213051 3.202399 7.087680 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721995 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847721 7.102200 6.268085 9.800301 6.919751 42 H 7.580171 9.971500 9.579679 13.920241 10.585969 43 H 6.474829 8.685094 8.601759 13.554560 9.808970 44 H 3.044485 4.662471 4.599510 9.535007 5.743893 45 H 2.632083 3.930135 3.455480 7.854078 4.314703 46 H 2.745149 4.782150 4.140263 8.473055 5.014226 47 H 2.699052 4.526414 4.395794 9.382485 5.560949 48 H 3.427902 5.713561 5.374886 10.150472 6.474968 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053635 8.999001 7.884256 6.673726 27 C 8.706275 9.618473 9.368538 8.137976 7.045785 28 C 10.083271 10.999944 10.732040 9.483127 8.411860 29 C 10.820287 11.833699 11.693543 10.504169 9.355616 30 C 10.279736 11.387013 11.407200 10.315791 9.085075 31 C 8.923795 10.050476 10.126114 9.084362 7.825473 32 H 8.968556 9.532283 9.245801 8.346866 7.705904 33 H 8.978015 10.028305 10.214288 9.379849 8.252109 34 H 5.148613 6.027083 5.843526 4.702644 3.516913 35 H 6.802563 8.064265 8.377795 7.511426 6.139610 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285868 9.086421 8.704382 7.417402 6.422621 42 H 11.894832 12.899578 12.733647 11.524864 10.396040 43 H 10.990779 12.148262 12.253190 11.211726 9.951177 44 H 6.708181 7.877792 8.206356 7.444985 6.197174 45 H 5.311052 6.356371 6.568023 5.796259 4.630531 46 H 6.362419 7.338232 7.212560 6.061854 4.842139 47 H 6.749062 7.894645 8.044974 7.085636 5.785036 48 H 7.780546 8.868213 8.852696 7.736782 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137143 5.136058 5.710505 6.256700 6.252377 33 H 3.395631 4.310064 4.739962 4.450999 3.559689 34 H 3.181703 3.591619 4.973262 5.855017 5.614871 35 H 2.709831 3.938305 4.876801 4.950070 4.039189 36 H 7.234963 8.256361 9.528700 9.938638 9.113832 37 H 8.326455 9.154175 10.513563 11.136002 10.473271 38 H 10.034368 10.646036 12.028422 12.830129 12.335310 39 H 8.099991 8.171435 9.468236 10.583392 10.535067 40 H 5.844682 6.096449 7.444649 8.443678 8.269341 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198102 5.176685 5.237491 4.263847 45 H 3.443718 4.433330 5.668803 6.124724 5.451713 46 H 3.360036 3.611558 4.716417 5.485148 5.324307 47 H 3.995879 4.610887 5.522433 5.912918 5.448103 48 H 2.664136 3.038783 3.795156 4.214827 3.949800 31 32 33 34 35 31 C 0.000000 32 H 5.715446 0.000000 33 H 2.933247 4.152842 0.000000 34 H 4.416138 5.390209 5.247590 0.000000 35 H 2.804534 7.004073 4.398968 3.488092 0.000000 36 H 7.763942 9.350241 8.015662 5.249462 5.199872 37 H 9.099222 9.417977 9.050828 5.696294 6.829034 38 H 10.984215 10.354113 10.832760 7.057168 8.936681 39 H 9.376429 8.350452 9.752207 4.963187 8.037913 40 H 7.066502 7.169753 7.724106 2.689790 5.584950 41 H 3.358345 5.063951 5.009530 3.154514 4.414016 42 H 3.376745 6.940040 5.224795 6.904381 5.947382 43 H 2.129402 6.930919 3.786184 6.532395 4.530780 44 H 2.972306 5.153515 2.540647 3.533890 2.451026 45 H 4.130951 4.682942 3.704683 2.395973 3.255685 46 H 4.353306 7.438578 6.392952 2.552148 3.054041 47 H 4.500932 8.579367 6.691769 3.836268 2.508406 48 H 3.199532 7.594402 5.775792 3.651984 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175455 8.844512 10.137678 7.346906 5.421273 42 H 10.993848 12.213997 13.900785 11.565363 9.465186 43 H 9.610826 11.099777 13.062894 11.484738 9.181680 44 H 5.522418 6.720077 8.685368 7.982342 5.776443 45 H 4.826680 5.504149 7.207121 6.317750 4.271526 46 H 5.799777 6.801713 8.358183 6.287581 3.971230 47 H 5.429603 6.936223 8.818139 7.500429 5.133888 48 H 6.718161 8.072203 9.856826 7.990606 5.625313 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658141 6.246954 4.715949 0.000000 45 H 4.478454 7.181607 6.118476 1.767023 0.000000 46 H 3.371161 6.436784 6.187898 4.651747 4.332312 47 H 4.719868 6.816327 6.074716 4.766478 4.906610 48 H 3.315580 5.103886 4.705184 4.427661 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838098082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439567388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000010 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000022 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2576 503. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000065 0.000005861 0.000002297 2 9 0.000002956 0.000004389 0.000002104 3 9 -0.000002923 -0.000002562 -0.000001316 4 8 -0.000001128 -0.000001476 -0.000000713 5 7 0.000004934 -0.000001393 0.000000098 6 7 0.000004908 -0.000003987 -0.000001386 7 7 0.000007737 -0.000003392 -0.000000657 8 7 -0.000001531 0.000001347 0.000000406 9 7 -0.000003736 -0.000007591 -0.000003439 10 6 0.000006340 -0.000004715 -0.000000772 11 6 0.000006557 -0.000000694 0.000000619 12 6 0.000003127 0.000000544 0.000000586 13 6 0.000000364 0.000000741 0.000000434 14 6 -0.000001238 0.000003263 0.000001100 15 6 -0.000004222 0.000003480 0.000000896 16 6 -0.000000846 0.000003239 0.000001218 17 6 -0.000000247 0.000004199 0.000001613 18 6 -0.000001074 0.000001825 0.000000499 19 6 -0.000003169 -0.000006080 -0.000002645 20 6 -0.000001637 -0.000000206 -0.000000283 21 6 -0.000000880 -0.000000002 -0.000000095 22 6 -0.000001400 -0.000001855 -0.000000888 23 6 -0.000002742 -0.000004035 -0.000001938 24 6 -0.000003532 -0.000004295 -0.000002117 25 6 -0.000002976 -0.000002363 -0.000001271 26 6 0.000000147 0.000000842 0.000000422 27 6 -0.000001248 -0.000000967 -0.000000616 28 6 -0.000001478 -0.000000808 -0.000000476 29 6 -0.000000104 0.000000964 0.000000385 30 6 0.000001455 0.000002757 0.000001145 31 6 0.000001381 0.000002762 0.000001229 32 1 0.000006791 -0.000006922 -0.000001956 33 1 0.000007045 0.000000905 0.000001186 34 1 -0.000001331 -0.000001194 -0.000000604 35 1 -0.000000160 0.000004968 0.000001896 36 1 0.000000164 0.000005066 0.000001996 37 1 0.000000207 0.000001670 0.000000688 38 1 -0.000000758 -0.000001690 -0.000000730 39 1 -0.000004540 -0.000005992 -0.000002870 40 1 -0.000003610 -0.000002582 -0.000001420 41 1 -0.000002412 -0.000002382 -0.000001194 42 1 -0.000000265 0.000001004 0.000000391 43 1 0.000002447 0.000004236 0.000001959 44 1 0.000004145 0.000002386 0.000001378 45 1 0.000003270 0.000000153 0.000000437 46 1 -0.000005252 0.000001809 0.000000106 47 1 -0.000005190 0.000005187 0.000001423 48 1 -0.000004410 0.000003587 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007737 RMS 0.000002882 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 0.000000046 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= -1.86D-11 DEPred=-2.22D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.10493652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587035D-03 Quartic linear search produced a step of -0.27920. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 -0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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2.64242 R35 2.60986 -0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 -0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 -0.00000 0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 -0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 -0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 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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 0.000018 0.000004 NO Predicted change in Energy=-2.801726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902687 8.103422 6.707361 2 9 0 -1.697008 11.031340 3.033313 3 9 0 2.321679 9.168300 -0.073677 4 8 0 1.177105 8.315091 4.493233 5 7 0 1.079499 11.286951 4.980483 6 7 0 2.365768 11.070350 5.323388 7 7 0 2.157539 13.025842 4.211453 8 7 0 -0.480710 7.326354 6.511796 9 7 0 3.577544 4.015313 12.028159 10 6 0 2.968082 12.140448 4.842009 11 6 0 0.976255 12.449060 4.316281 12 6 0 0.046928 10.313923 5.241098 13 6 0 0.063432 9.133614 4.239869 14 6 0 -1.258354 8.319585 4.396129 15 6 0 -1.263076 7.089965 3.487265 16 6 0 -1.428188 7.895643 5.824561 17 6 0 -2.170582 7.374878 8.072485 18 6 0 -0.877306 7.027778 7.795508 19 6 0 2.820985 4.525302 11.312742 20 6 0 0.069022 6.385151 8.712401 21 6 0 -0.209775 6.269746 10.078394 22 6 0 0.686056 5.658913 10.933818 23 6 0 1.889906 5.153179 10.432331 24 6 0 2.181785 5.265538 9.070260 25 6 0 1.276009 5.876116 8.223180 26 6 0 0.193138 9.629455 2.812230 27 6 0 1.221569 9.170873 1.995445 28 6 0 1.318248 9.627102 0.694055 29 6 0 0.425101 10.532914 0.153626 30 6 0 -0.603152 11.000361 0.960306 31 6 0 -0.697126 10.542550 2.259203 32 1 0 4.028940 12.289691 4.956944 33 1 0 0.036025 12.825301 3.949050 34 1 0 0.990443 7.853042 5.328557 35 1 0 -2.085189 8.975599 4.125576 36 1 0 -2.727375 7.232341 8.982253 37 1 0 -1.128322 6.670743 10.482286 38 1 0 0.463867 5.576405 11.987640 39 1 0 3.111356 4.873638 8.683851 40 1 0 1.495453 5.957852 7.169235 41 1 0 1.937463 8.463533 2.382132 42 1 0 0.535741 10.864236 -0.867930 43 1 0 -1.327378 11.713809 0.596288 44 1 0 -0.907534 10.831626 5.209928 45 1 0 0.199400 9.921303 6.243552 46 1 0 -0.412931 6.452166 3.721832 47 1 0 -2.178828 6.518871 3.627763 48 1 0 -1.198177 7.387801 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850256 0.000000 3 F 8.626148 5.410559 0.000000 4 O 4.646705 4.215436 4.784839 0.000000 5 N 5.382821 3.400852 5.619273 3.013120 0.000000 6 N 6.202794 4.663916 5.722591 3.113443 1.348698 7 N 7.487701 4.497064 5.768008 4.819941 2.185708 8 N 2.551088 5.225528 7.390169 2.792946 4.523881 9 N 9.328286 12.567926 13.213058 9.001406 10.430086 10 C 7.364987 5.124897 5.780612 4.238231 2.077108 11 C 6.296668 3.286681 5.643163 4.142627 1.342506 12 C 3.966922 2.903500 5.893537 2.414940 1.442534 13 C 3.993453 2.855921 4.869042 1.405149 2.493543 14 C 2.844706 3.066479 5.789310 2.437398 3.822602 15 C 3.752924 3.991090 5.463538 2.909878 5.033095 16 C 1.731084 4.206652 7.104250 2.955660 4.301387 17 C 1.711817 6.243976 9.474002 4.990195 5.952127 18 C 2.538353 6.275262 8.760103 4.096682 5.467541 19 C 8.171469 11.458173 12.306798 7.973114 9.426037 20 C 3.975386 7.547050 9.487652 4.770104 6.243070 21 C 4.688071 8.632370 10.856999 6.107446 7.267962 22 C 6.059508 9.846824 11.668591 6.984093 8.201939 23 C 6.748947 10.107630 11.255391 6.765993 8.246367 24 C 6.284005 9.205119 9.942972 5.590915 7.361978 25 C 4.971931 7.896194 8.987199 4.457678 6.311168 26 C 5.204320 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640698 3.661751 28 C 7.503181 4.066421 1.344167 4.021821 4.602778 29 C 7.741320 3.611699 2.347519 4.931170 4.929032 30 C 6.834380 2.344108 3.602805 4.781377 4.367524 31 C 5.531722 1.355701 4.055130 3.669497 3.334051 32 H 8.284700 6.170111 6.161572 4.913800 3.115324 33 H 6.208095 2.657117 5.897474 4.684036 2.125844 34 H 4.137662 4.753115 5.717187 0.972676 3.452653 35 H 2.845102 2.360041 6.090266 3.348732 4.011042 36 H 2.442263 7.133297 10.547547 6.047199 6.851738 37 H 4.410329 8.650167 11.382822 6.624774 7.513566 38 H 6.752840 10.705403 12.721185 8.010946 9.060331 39 H 7.106808 9.641900 9.785807 5.757274 7.679451 40 H 4.915327 7.282715 7.965514 3.580351 5.776067 41 H 6.501102 4.497448 2.583663 2.248761 3.931821 42 H 8.765267 4.498087 2.587781 5.970892 5.888828 43 H 7.270605 2.557632 4.499343 5.745425 5.019605 44 H 3.696760 2.323964 6.411782 3.345493 2.051406 45 H 3.625294 3.890267 6.706599 2.568938 2.057890 46 H 4.223614 4.805387 5.409377 2.567832 5.214086 47 H 3.538177 4.576887 6.401147 3.903554 5.931368 48 H 4.648465 3.724715 4.678642 3.272334 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688505 0.000000 9 N 9.807951 12.012783 7.606752 0.000000 10 C 1.318946 1.355915 6.152874 10.864162 0.000000 11 C 2.201330 1.318749 5.760655 11.720404 2.083028 12 C 2.440486 3.587388 3.289171 9.909689 3.468228 13 C 3.197766 4.419902 2.953630 9.960093 4.223815 14 C 4.643358 5.818186 2.463186 10.008024 5.714942 15 C 5.690634 6.889099 3.133012 10.287466 6.726470 16 C 4.972328 6.463629 1.301575 8.865605 6.189586 17 C 6.464713 8.097752 2.300820 7.744352 7.717026 18 C 5.742063 7.617907 1.376355 6.843681 7.046244 19 C 8.883537 11.096290 6.464996 1.159436 9.994122 20 C 6.221860 8.289705 2.455755 5.377742 7.517175 21 C 7.231135 9.255810 3.729672 4.819526 8.484318 22 C 7.973833 10.081027 4.867852 3.501387 9.183032 23 C 7.832028 10.037419 5.070810 2.586412 9.013107 24 C 6.911493 9.155922 4.228662 3.501482 8.109300 25 C 6.047846 8.245583 2.849226 4.820530 7.316918 26 C 3.619725 4.165590 4.409663 11.309559 4.257394 27 C 3.999051 4.543954 5.166956 11.523271 4.468961 28 C 4.960946 4.962654 6.509669 12.847509 5.122927 29 C 5.548105 5.067740 7.178359 13.907608 5.570624 30 C 5.277866 4.721646 6.658255 13.739232 5.396399 31 C 4.364530 4.257597 5.336225 12.502405 4.760033 32 H 2.094568 2.144718 6.883983 10.893630 1.077452 33 H 3.224338 2.147066 6.088768 12.467167 3.140598 34 H 3.498944 5.419215 1.960037 8.142845 4.746539 35 H 5.062978 5.866224 3.314876 10.914293 6.005422 36 H 7.352395 8.954752 3.340584 7.705765 8.583086 37 H 7.627544 9.513543 4.076030 5.620161 8.860638 38 H 8.843807 10.900997 5.825755 3.483337 10.020868 39 H 7.088572 9.347221 4.861747 3.484027 8.221119 40 H 5.504747 7.690470 2.492037 5.631846 6.768243 41 H 3.953470 4.920316 4.918827 10.748133 4.542342 42 H 6.459404 5.753512 8.246826 14.915409 6.336277 43 H 6.033145 5.189942 7.413491 14.629176 6.054680 44 H 3.283956 3.899514 3.763505 10.633265 4.107162 45 H 2.619191 4.195462 2.695972 8.930523 3.815039 46 H 5.622612 7.075328 2.924500 9.531905 6.711378 47 H 6.651650 7.841265 3.442859 10.486671 7.717979 48 H 5.879077 6.795458 4.132717 11.228086 6.760472 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477767 17 C 7.054004 4.644576 4.772097 3.903873 4.682840 18 C 6.703060 4.263563 4.238172 3.656465 4.325927 19 C 10.730305 8.835632 8.880663 8.881280 9.192124 20 C 7.544530 5.242679 5.249536 4.912654 5.438134 21 C 8.531855 6.310365 6.508822 6.131028 6.724968 22 C 9.485890 7.381373 7.567705 7.321290 7.829316 23 C 9.564032 7.548427 7.584620 7.508223 7.869332 24 C 8.698081 6.686276 6.540803 6.558144 6.809217 25 C 7.652275 5.486127 5.286626 5.199987 5.509018 26 C 3.290230 2.527701 1.516850 2.516212 3.004203 27 C 4.024049 3.636016 2.525889 3.554996 3.567796 28 C 4.604446 4.771119 3.793533 4.696150 4.571904 29 C 4.615526 5.106206 4.334308 5.072640 5.081041 30 C 3.981937 4.383946 3.832051 4.406896 4.702363 31 C 3.265969 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563235 33 H 1.077241 2.824274 3.703225 4.709222 5.898727 34 H 4.706196 2.637007 1.919494 2.478744 3.008486 35 H 4.633977 2.753438 2.157452 1.089591 2.153817 36 H 7.918480 5.584725 5.821825 4.936867 5.688527 37 H 8.708491 6.490302 6.815701 6.306893 7.008868 38 H 10.312404 8.254317 8.534755 8.253613 8.805088 39 H 9.001186 7.130215 6.869223 7.025203 7.145087 40 H 7.109480 4.979086 4.551631 4.566329 4.737940 41 H 4.533131 3.895093 2.722534 3.780231 3.653964 42 H 5.438912 6.153211 5.413662 6.115909 6.037266 43 H 4.436853 5.042089 4.676264 5.095519 5.453606 44 H 2.638818 1.086271 2.183353 2.663774 4.134489 45 H 3.272222 1.087342 2.157240 2.846668 4.213363 46 H 6.184331 4.175262 2.772264 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835223 6.191976 5.722554 10.257517 6.734458 27 C 4.827997 7.187677 6.529844 10.533352 7.362480 28 C 6.071487 8.466739 7.874488 11.876156 8.738689 29 C 6.522989 8.911738 8.507679 12.897966 9.517529 30 C 5.829317 8.135358 7.910535 12.681642 9.046931 31 C 4.500261 6.782290 6.560241 11.425890 7.714578 32 H 7.059792 8.502708 7.734108 10.106486 8.040398 33 H 5.473846 7.181847 7.017170 11.439840 8.010376 34 H 2.469334 4.213058 3.202405 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144446 41 H 4.847723 7.102205 6.268090 9.800310 6.919758 42 H 7.580171 9.971500 9.579680 13.920244 10.585971 43 H 6.474828 8.685093 8.601757 13.554555 9.808967 44 H 3.044479 4.662470 4.599499 9.534984 5.743876 45 H 2.632090 3.930151 3.455481 7.854058 4.314694 46 H 2.745149 4.782146 4.140267 8.473071 5.014235 47 H 2.699052 4.526408 4.395798 9.382502 5.560958 48 H 3.427902 5.713558 5.374889 10.150485 6.474975 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015430 9.053638 8.999000 7.884251 6.673720 27 C 8.706283 9.618480 9.368543 8.137977 7.045785 28 C 10.083279 10.999952 10.732045 9.483129 8.411861 29 C 10.820291 11.833703 11.693545 10.504168 9.355615 30 C 10.279738 11.387013 11.407197 10.315785 9.085069 31 C 8.923795 10.050476 10.126109 9.084354 7.825465 32 H 8.968595 9.532320 9.245817 8.346860 7.705899 33 H 8.978005 10.028292 10.214268 9.379823 8.252086 34 H 5.148622 6.027090 5.843527 4.702639 3.516907 35 H 6.802563 8.064264 8.377794 7.511425 6.139609 36 H 2.909713 4.235067 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285879 9.086432 8.704391 7.417406 6.422624 42 H 11.894837 12.899583 12.733650 11.524864 10.396039 43 H 10.990778 12.148260 12.253185 11.211718 9.951170 44 H 6.708173 7.877779 8.206335 7.444957 6.197147 45 H 5.311055 6.356367 6.568005 5.796229 4.630503 46 H 6.362424 7.338241 7.212575 6.061874 4.842158 47 H 6.749065 7.894652 8.044990 7.085658 5.785058 48 H 7.780550 8.868219 8.852707 7.736797 6.467255 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137122 5.136033 5.710469 6.256659 6.252340 33 H 3.395655 4.310096 4.739996 4.451029 3.559711 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709830 3.938304 4.876799 4.950068 4.039187 36 H 7.234966 8.256365 9.528702 9.938639 9.113832 37 H 8.326463 9.154186 10.513573 11.136009 10.473275 38 H 10.034374 10.646046 12.028432 12.830136 12.335312 39 H 8.099983 8.171433 9.468236 10.583389 10.535058 40 H 5.844672 6.096444 7.444646 8.443674 8.269332 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176687 5.237493 4.263849 45 H 3.443717 4.433327 5.668800 6.124721 5.451711 46 H 3.360038 3.611561 4.716421 5.485152 5.324311 47 H 3.995879 4.610887 5.522434 5.912919 5.448104 48 H 2.664136 3.038782 3.795157 4.214829 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715418 0.000000 33 H 2.933265 4.152841 0.000000 34 H 4.416138 5.390214 5.247600 0.000000 35 H 2.804533 7.004066 4.398967 3.488095 0.000000 36 H 7.763942 9.350278 8.015654 5.249470 5.199871 37 H 9.099226 9.418032 9.050826 5.696307 6.829034 38 H 10.984216 10.354161 10.832750 7.057177 8.936680 39 H 9.376418 8.350428 9.752176 4.963177 8.037912 40 H 7.066491 7.169727 7.724078 2.689773 5.584949 41 H 3.358345 5.063933 5.009562 3.154515 4.414015 42 H 3.376745 6.939994 5.224824 6.904382 5.947380 43 H 2.129402 6.930880 3.786198 6.532395 4.530778 44 H 2.972308 5.153516 2.540641 3.533886 2.451025 45 H 4.130950 4.682947 3.704677 2.395969 3.255691 46 H 4.353308 7.438576 6.392967 2.552152 3.054041 47 H 4.500932 8.579363 6.691775 3.836273 2.508405 48 H 3.199534 7.594387 5.775808 3.651986 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175460 8.844525 10.137691 7.346907 5.421270 42 H 10.993848 12.214004 13.900792 11.565361 9.465183 43 H 9.610825 11.099779 13.062894 11.484728 9.181670 44 H 5.522419 6.720078 8.685359 7.982308 5.776410 45 H 4.826698 5.504166 7.207123 6.317710 4.271486 46 H 5.799772 6.801713 8.358189 6.287606 3.971256 47 H 5.429595 6.936218 8.818142 7.500458 5.133918 48 H 6.718156 8.072203 9.856830 7.990625 5.625330 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715951 0.000000 45 H 4.478451 7.181604 6.118474 1.767023 0.000000 46 H 3.371163 6.436789 6.187902 4.651745 4.332313 47 H 4.719868 6.816328 6.074717 4.766475 4.906615 48 H 3.315578 5.103889 4.705188 4.427661 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840628067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442097301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000006 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3444 3303. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2370 620. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000166 0.000005834 0.000002295 2 9 0.000003006 0.000004405 0.000002001 3 9 -0.000002847 -0.000002588 -0.000001380 4 8 -0.000001222 -0.000001440 -0.000000619 5 7 0.000004874 -0.000001307 -0.000000058 6 7 0.000004535 -0.000003583 -0.000000437 7 7 0.000007531 -0.000002808 0.000000342 8 7 -0.000001478 0.000001419 0.000000320 9 7 -0.000003665 -0.000007642 -0.000003385 10 6 0.000006621 -0.000005259 -0.000002063 11 6 0.000006699 -0.000001266 0.000000114 12 6 0.000003354 0.000000597 0.000000672 13 6 0.000000270 0.000000836 0.000000269 14 6 -0.000001197 0.000003273 0.000001135 15 6 -0.000004239 0.000003467 0.000000849 16 6 -0.000000944 0.000003310 0.000001089 17 6 -0.000000214 0.000004254 0.000001679 18 6 -0.000001168 0.000001692 0.000000617 19 6 -0.000003312 -0.000005988 -0.000002765 20 6 -0.000001663 -0.000000201 -0.000000258 21 6 -0.000000847 0.000000008 -0.000000095 22 6 -0.000001371 -0.000001862 -0.000000880 23 6 -0.000002717 -0.000004060 -0.000001880 24 6 -0.000003508 -0.000004333 -0.000002088 25 6 -0.000002988 -0.000002373 -0.000001277 26 6 0.000000130 0.000000886 0.000000257 27 6 -0.000001455 -0.000000877 -0.000000405 28 6 -0.000001424 -0.000000856 -0.000000476 29 6 -0.000000166 0.000001030 0.000000348 30 6 0.000001298 0.000002772 0.000001349 31 6 0.000001591 0.000002556 0.000001240 32 1 0.000006799 -0.000006915 -0.000001874 33 1 0.000007083 0.000000884 0.000001139 34 1 -0.000001376 -0.000001166 -0.000000644 35 1 -0.000000070 0.000004889 0.000001934 36 1 0.000000173 0.000005071 0.000002003 37 1 0.000000218 0.000001696 0.000000680 38 1 -0.000000743 -0.000001669 -0.000000753 39 1 -0.000004559 -0.000006010 -0.000002870 40 1 -0.000003620 -0.000002601 -0.000001434 41 1 -0.000002396 -0.000002375 -0.000001218 42 1 -0.000000248 0.000001010 0.000000335 43 1 0.000002454 0.000004238 0.000001917 44 1 0.000004252 0.000002360 0.000001412 45 1 0.000003230 0.000000139 0.000000420 46 1 -0.000005250 0.000001800 0.000000101 47 1 -0.000005186 0.000005190 0.000001428 48 1 -0.000004412 0.000003569 0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007642 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000058 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= -2.96D-11 DEPred=-2.80D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.77760333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.171344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103432 6.707366 2 9 0 -1.697009 11.031334 3.033306 3 9 0 2.321692 9.168300 -0.073669 4 8 0 1.177106 8.315096 4.493239 5 7 0 1.079490 11.286959 4.980481 6 7 0 2.365759 11.070365 5.323388 7 7 0 2.157521 13.025858 4.211455 8 7 0 -0.480709 7.326354 6.511797 9 7 0 3.577539 4.015290 12.028149 10 6 0 2.968070 12.140463 4.842004 11 6 0 0.976241 12.449067 4.316278 12 6 0 0.046924 10.313927 5.241097 13 6 0 0.063432 9.133616 4.239871 14 6 0 -1.258352 8.319585 4.396130 15 6 0 -1.263071 7.089964 3.487268 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170576 7.374890 8.072490 18 6 0 -0.877304 7.027782 7.795510 19 6 0 2.820982 4.525284 11.312735 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209764 6.269760 10.078398 22 6 0 0.686065 5.658922 10.933819 23 6 0 1.889905 5.153167 10.432327 24 6 0 2.181774 5.265512 9.070252 25 6 0 1.276000 5.876095 8.223175 26 6 0 0.193142 9.629454 2.812231 27 6 0 1.221576 9.170874 1.995450 28 6 0 1.318258 9.627100 0.694060 29 6 0 0.425109 10.532908 0.153626 30 6 0 -0.603147 11.000354 0.960302 31 6 0 -0.697124 10.542545 2.259199 32 1 0 4.028926 12.289712 4.956940 33 1 0 0.036009 12.825303 3.949047 34 1 0 0.990442 7.853047 5.328563 35 1 0 -2.085187 8.975597 4.125576 36 1 0 -2.727368 7.232355 8.982260 37 1 0 -1.128302 6.670774 10.482293 38 1 0 0.463883 5.576426 11.987644 39 1 0 3.111337 4.873596 8.683839 40 1 0 1.495437 5.957820 7.169228 41 1 0 1.937471 8.463537 2.382141 42 1 0 0.535752 10.864228 -0.867931 43 1 0 -1.327375 11.713799 0.596280 44 1 0 -0.907541 10.831625 5.209925 45 1 0 0.199396 9.921310 6.243553 46 1 0 -0.412926 6.452166 3.721837 47 1 0 -2.178823 6.518869 3.627765 48 1 0 -1.198172 7.387798 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784839 0.000000 5 N 5.382812 3.400850 5.619272 3.013122 0.000000 6 N 6.202786 4.663913 5.722588 3.113447 1.348698 7 N 7.487690 4.497061 5.768014 4.819947 2.185708 8 N 2.551088 5.225530 7.390167 2.792944 4.523885 9 N 9.328285 12.567933 13.213049 9.001404 10.430103 10 C 7.364979 5.124891 5.780605 4.238233 2.077108 11 C 6.296657 3.286677 5.643165 4.142630 1.342506 12 C 3.966914 2.903501 5.893537 2.414939 1.442534 13 C 3.993450 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066479 5.789312 2.437398 3.822601 15 C 3.752928 3.991088 5.463541 2.909879 5.033096 16 C 1.731084 4.206653 7.104250 2.955658 4.301387 17 C 1.711817 6.243976 9.474002 4.990191 5.952121 18 C 2.538353 6.275264 8.760101 4.096678 5.467542 19 C 8.171468 11.458179 12.306789 7.973112 9.426053 20 C 3.975386 7.547054 9.487648 4.770101 6.243076 21 C 4.688072 8.632370 10.856991 6.107438 7.267958 22 C 6.059509 9.846826 11.668582 6.984085 8.201940 23 C 6.748947 10.107636 11.255384 6.765991 8.246381 24 C 6.284004 9.205128 9.942968 5.590918 7.362003 25 C 4.971930 7.896202 8.987197 4.457681 6.311191 26 C 5.204319 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640698 3.661750 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741321 3.611699 2.347519 4.931170 4.929031 30 C 6.834381 2.344107 3.602805 4.781377 4.367523 31 C 5.531722 1.355701 4.055129 3.669497 3.334049 32 H 8.284692 6.170107 6.161565 4.913804 3.115324 33 H 6.208083 2.657115 5.897479 4.684039 2.125843 34 H 4.137657 4.753115 5.717187 0.972676 3.452657 35 H 2.845102 2.360041 6.090269 3.348731 4.011040 36 H 2.442264 7.133298 10.547547 6.047194 6.851731 37 H 4.410330 8.650164 11.382813 6.624762 7.513551 38 H 6.752841 10.705403 12.721174 8.010936 9.060325 39 H 7.106807 9.641911 9.785804 5.757282 7.679485 40 H 4.915324 7.282726 7.965515 3.580362 5.776101 41 H 6.501102 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888826 43 H 7.270606 2.557632 4.499343 5.745425 5.019603 44 H 3.696749 2.323966 6.411783 3.345492 2.051406 45 H 3.625285 3.890269 6.706598 2.568937 2.057890 46 H 4.223618 4.805385 5.409379 2.567835 5.214088 47 H 3.538185 4.576884 6.401152 3.903555 5.931368 48 H 4.648469 3.724712 4.678647 3.272336 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688510 0.000000 9 N 9.807972 12.012806 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864188 0.000000 11 C 2.201330 1.318749 5.760659 11.720423 2.083028 12 C 2.440485 3.587388 3.289174 9.909700 3.468228 13 C 3.197767 4.419904 2.953631 9.960095 4.223814 14 C 4.643359 5.818187 2.463185 10.008023 5.714941 15 C 5.690637 6.889103 3.133010 10.287458 6.726471 16 C 4.972328 6.463629 1.301575 8.865604 6.189586 17 C 6.464708 8.097744 2.300820 7.744352 7.717021 18 C 5.742066 7.617908 1.376355 6.843681 7.046248 19 C 8.883557 11.096311 6.464995 1.159436 9.994145 20 C 6.221868 8.289712 2.455755 5.377741 7.517185 21 C 7.231131 9.255804 3.729671 4.819526 8.484315 22 C 7.973834 10.081027 4.867851 3.501387 9.183035 23 C 7.832045 10.037436 5.070809 2.586412 9.013127 24 C 6.911524 9.155952 4.228662 3.501481 8.109334 25 C 6.047874 8.245610 2.849227 4.820530 7.316948 26 C 3.619724 4.165594 4.409663 11.309559 4.257390 27 C 3.999049 4.543959 5.166955 11.523266 4.468956 28 C 4.960943 4.962659 6.509668 12.847504 5.122920 29 C 5.548101 5.067744 7.178359 13.907605 5.570617 30 C 5.277862 4.721647 6.658255 13.739233 5.396392 31 C 4.364527 4.257597 5.336226 12.502408 4.760027 32 H 2.094568 2.144718 6.883989 10.893659 1.077452 33 H 3.224338 2.147066 6.088770 12.467183 3.140598 34 H 3.498951 5.419222 1.960034 8.142844 4.746544 35 H 5.062977 5.866222 3.314876 10.914293 6.005418 36 H 7.352388 8.954741 3.340584 7.705765 8.583080 37 H 7.627527 9.513524 4.076028 5.620161 8.860622 38 H 8.843801 10.900989 5.825754 3.483337 10.020864 39 H 7.088615 9.347265 4.861747 3.484027 8.221167 40 H 5.504789 7.690509 2.492038 5.631846 6.768286 41 H 3.953469 4.920323 4.918825 10.748126 4.542339 42 H 6.459400 5.753515 8.246825 14.915405 6.336269 43 H 6.033142 5.189941 7.413491 14.629179 6.054672 44 H 3.283956 3.899513 3.763506 10.633276 4.107162 45 H 2.619191 4.195461 2.695977 8.930536 3.815040 46 H 5.622617 7.075334 2.924496 9.531894 6.711381 47 H 6.651653 7.841268 3.442857 10.486661 7.717979 48 H 5.879079 6.795462 4.132714 11.228078 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053996 4.644570 4.772094 3.903874 4.682843 18 C 6.703060 4.263563 4.238171 3.656465 4.325926 19 C 10.730322 8.835642 8.880665 8.881278 9.192117 20 C 7.544536 5.242683 5.249536 4.912654 5.438131 21 C 8.531850 6.310361 6.508818 6.131027 6.724967 22 C 9.485891 7.381372 7.567702 7.321289 7.829313 23 C 9.564047 7.548436 7.584622 7.508222 7.869326 24 C 8.698106 6.686293 6.540809 6.558143 6.809207 25 C 7.652298 5.486143 5.286632 5.199986 5.509009 26 C 3.290231 2.527701 1.516850 2.516212 3.004204 27 C 4.024051 3.636015 2.525889 3.554997 3.567798 28 C 4.604448 4.771119 3.793533 4.696151 4.571907 29 C 4.615527 5.106207 4.334308 5.072641 5.081042 30 C 3.981936 4.383946 3.832051 4.406896 4.702362 31 C 3.265968 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703226 4.709220 5.898726 34 H 4.706200 2.637007 1.919493 2.478742 3.008486 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918471 5.584718 5.821822 4.936868 5.688531 37 H 8.708474 6.490289 6.815692 6.306891 7.008871 38 H 10.312399 8.254312 8.534750 8.253612 8.805088 39 H 9.001222 7.130239 6.869232 7.025203 7.145075 40 H 7.109513 4.979111 4.551643 4.566328 4.737926 41 H 4.533134 3.895092 2.722534 3.780232 3.653968 42 H 5.438913 6.153211 5.413663 6.115910 6.037267 43 H 4.436851 5.042090 4.676264 5.095519 5.453604 44 H 2.638817 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846669 4.213365 46 H 6.184333 4.175262 2.772265 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734458 27 C 4.827997 7.187676 6.529843 10.533347 7.362478 28 C 6.071487 8.466738 7.874487 11.876151 8.738686 29 C 6.522989 8.911739 8.507678 12.897964 9.517528 30 C 5.829318 8.135358 7.910535 12.681643 9.046932 31 C 4.500261 6.782290 6.560241 11.425892 7.714579 32 H 7.059793 8.502703 7.734111 10.106513 8.040408 33 H 5.473843 7.181839 7.017170 11.439855 8.010381 34 H 2.469331 4.213052 3.202400 7.087679 3.801854 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721995 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847723 7.102203 6.268087 9.800303 6.919753 42 H 7.580172 9.971501 9.579679 13.920241 10.585969 43 H 6.474828 8.685093 8.601758 13.554557 9.808968 44 H 3.044476 4.662463 4.599499 9.534994 5.743880 45 H 2.632090 3.930145 3.455482 7.854070 4.314700 46 H 2.745149 4.782148 4.140265 8.473062 5.014230 47 H 2.699053 4.526414 4.395798 9.382493 5.560955 48 H 3.427902 5.713560 5.374888 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053634 8.999000 7.884255 6.673724 27 C 8.706276 9.618474 9.368539 8.137976 7.045786 28 C 10.083273 10.999945 10.732041 9.483128 8.411861 29 C 10.820287 11.833698 11.693542 10.504169 9.355616 30 C 10.279735 11.387011 11.407198 10.315789 9.085073 31 C 8.923793 10.050474 10.126111 9.084359 7.825470 32 H 8.968592 9.532323 9.245839 8.346897 7.705931 33 H 8.978000 10.028292 10.214280 9.379845 8.252105 34 H 5.148614 6.027083 5.843525 4.702642 3.516911 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267346 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704384 7.417404 6.422623 42 H 11.894833 12.899578 12.733647 11.524864 10.396040 43 H 10.990777 12.148259 12.253187 11.211723 9.951175 44 H 6.708169 7.877779 8.206343 7.444972 6.197161 45 H 5.311051 6.356367 6.568016 5.796249 4.630523 46 H 6.362422 7.338237 7.212566 6.061861 4.842146 47 H 6.749067 7.894651 8.044982 7.085645 5.785045 48 H 7.780549 8.868216 8.852701 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137119 5.136028 5.710462 6.256651 6.252333 33 H 3.395658 4.310100 4.740001 4.451033 3.559713 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039189 36 H 7.234965 8.256363 9.528702 9.938639 9.113832 37 H 8.326455 9.154176 10.513564 11.136002 10.473270 38 H 10.034368 10.646037 12.028423 12.830129 12.335308 39 H 8.099989 8.171435 9.468237 10.583392 10.535065 40 H 5.844680 6.096449 7.444650 8.443678 8.269339 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176689 5.237495 4.263851 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360039 3.611563 4.716422 5.485152 5.324310 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664137 3.038786 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715413 0.000000 33 H 2.933266 4.152841 0.000000 34 H 4.416138 5.390221 5.247602 0.000000 35 H 2.804534 7.004064 4.398963 3.488093 0.000000 36 H 7.763942 9.350271 8.015644 5.249464 5.199872 37 H 9.099220 9.418015 9.050810 5.696295 6.829033 38 H 10.984212 10.354156 10.832744 7.057168 8.936680 39 H 9.376426 8.350481 9.752207 4.963185 8.037913 40 H 7.066499 7.169773 7.724106 2.689787 5.584950 41 H 3.358345 5.063930 5.009566 3.154515 4.414018 42 H 3.376745 6.939985 5.224829 6.904382 5.947382 43 H 2.129402 6.930872 3.786199 6.532395 4.530779 44 H 2.972310 5.153516 2.540640 3.533885 2.451021 45 H 4.130951 4.682948 3.704676 2.395969 3.255691 46 H 4.353307 7.438581 6.392968 2.552153 3.054041 47 H 4.500931 8.579364 6.691772 3.836273 2.508405 48 H 3.199532 7.594388 5.775807 3.651986 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844514 10.137680 7.346907 5.421274 42 H 10.993849 12.213997 13.900785 11.565363 9.465186 43 H 9.610826 11.099774 13.062891 11.484736 9.181678 44 H 5.522411 6.720066 8.685355 7.982328 5.776430 45 H 4.826691 5.504152 7.207118 6.317738 4.271516 46 H 5.799775 6.801715 8.358187 6.287590 3.971238 47 H 5.429602 6.936225 8.818144 7.500440 5.133899 48 H 6.718160 8.072205 9.856829 7.990612 5.625318 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246959 4.715953 0.000000 45 H 4.478449 7.181604 6.118475 1.767023 0.000000 46 H 3.371167 6.436789 6.187900 4.651743 4.332315 47 H 4.719872 6.816330 6.074716 4.766472 4.906616 48 H 3.315583 5.103890 4.705186 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839915398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441384634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1711 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2024 81. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000082 0.000005918 0.000002327 2 9 0.000002940 0.000004389 0.000002114 3 9 -0.000002903 -0.000002578 -0.000001334 4 8 -0.000001061 -0.000001423 -0.000000729 5 7 0.000004898 -0.000001232 0.000000091 6 7 0.000004920 -0.000004214 -0.000001594 7 7 0.000007775 -0.000003670 -0.000001219 8 7 -0.000001521 0.000001242 0.000000332 9 7 -0.000003675 -0.000007627 -0.000003371 10 6 0.000006259 -0.000004375 -0.000000132 11 6 0.000006494 -0.000000713 0.000000818 12 6 0.000003223 0.000000618 0.000000580 13 6 0.000000250 0.000000750 0.000000364 14 6 -0.000001171 0.000003285 0.000001111 15 6 -0.000004201 0.000003491 0.000000904 16 6 -0.000000911 0.000003284 0.000001262 17 6 -0.000000271 0.000004135 0.000001528 18 6 -0.000001065 0.000001913 0.000000595 19 6 -0.000003396 -0.000005927 -0.000002887 20 6 -0.000001643 -0.000000196 -0.000000289 21 6 -0.000000844 -0.000000003 -0.000000043 22 6 -0.000001292 -0.000001929 -0.000000937 23 6 -0.000002669 -0.000004082 -0.000001844 24 6 -0.000003529 -0.000004301 -0.000001972 25 6 -0.000002944 -0.000002424 -0.000001280 26 6 0.000000146 0.000000834 0.000000406 27 6 -0.000001309 -0.000000964 -0.000000548 28 6 -0.000001477 -0.000000802 -0.000000494 29 6 -0.000000097 0.000000975 0.000000373 30 6 0.000001386 0.000002779 0.000001206 31 6 0.000001426 0.000002721 0.000001199 32 1 0.000006820 -0.000006956 -0.000001978 33 1 0.000007085 0.000000920 0.000001179 34 1 -0.000001353 -0.000001252 -0.000000603 35 1 -0.000000161 0.000004927 0.000001888 36 1 0.000000153 0.000005060 0.000001997 37 1 0.000000185 0.000001671 0.000000686 38 1 -0.000000772 -0.000001681 -0.000000763 39 1 -0.000004562 -0.000005965 -0.000002873 40 1 -0.000003607 -0.000002564 -0.000001434 41 1 -0.000002412 -0.000002386 -0.000001212 42 1 -0.000000258 0.000000998 0.000000378 43 1 0.000002460 0.000004230 0.000001945 44 1 0.000004171 0.000002436 0.000001425 45 1 0.000003258 0.000000091 0.000000404 46 1 -0.000005234 0.000001806 0.000000108 47 1 -0.000005185 0.000005197 0.000001436 48 1 -0.000004410 0.000003593 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007775 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000070 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= 6.91D-11 DEPred=-1.17D-11 R=-5.90D+00 Trust test=-5.90D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.42059830D-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= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 -0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24524 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84946 D7 -2.93282 0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00001 0.00001 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00001 0.00001 -3.07195 D13 0.08222 -0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79844 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75154 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70919 0.00000 0.00000 0.00001 0.00001 1.70920 D18 -0.42943 0.00000 0.00000 0.00001 0.00001 -0.42942 D19 -2.47633 -0.00000 0.00000 0.00001 0.00001 -2.47632 D20 -0.00289 -0.00000 0.00000 -0.00001 -0.00001 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00178 0.00000 0.00000 0.00002 0.00002 -0.00176 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00001 -0.00001 0.00586 D25 3.13419 -0.00000 0.00000 -0.00001 -0.00001 3.13418 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 0.00000 0.00000 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3.13676 D85 0.00442 0.00000 0.00000 -0.00000 -0.00000 0.00442 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12371 0.00000 0.00000 -0.00000 -0.00000 -3.12371 D88 0.01068 -0.00000 0.00000 -0.00000 -0.00000 0.01067 D89 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D90 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D91 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D92 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D93 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D94 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D96 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D97 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D98 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.050157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902698 8.103397 6.707353 2 9 0 -1.696998 11.031349 3.033325 3 9 0 2.321666 9.168294 -0.073685 4 8 0 1.177101 8.315076 4.493225 5 7 0 1.079514 11.286941 4.980478 6 7 0 2.365787 11.070329 5.323360 7 7 0 2.157552 13.025834 4.211448 8 7 0 -0.480711 7.326360 6.511799 9 7 0 3.577551 4.015344 12.028173 10 6 0 2.968100 12.140429 4.841984 11 6 0 0.976266 12.449058 4.316290 12 6 0 0.046942 10.313916 5.241100 13 6 0 0.063433 9.133609 4.239869 14 6 0 -1.258357 8.319589 4.396130 15 6 0 -1.263093 7.089973 3.487261 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170593 7.374853 8.072477 18 6 0 -0.877312 7.027771 7.795507 19 6 0 2.820990 4.525326 11.312753 20 6 0 0.069019 6.385151 8.712403 21 6 0 -0.209796 6.269713 10.078390 22 6 0 0.686037 5.658889 10.933816 23 6 0 1.889909 5.153195 10.432339 24 6 0 2.181805 5.265586 9.070274 25 6 0 1.276027 5.876156 8.223192 26 6 0 0.193138 9.629453 2.812231 27 6 0 1.221563 9.170868 1.995440 28 6 0 1.318240 9.627100 0.694052 29 6 0 0.425097 10.532920 0.153629 30 6 0 -0.603149 11.000371 0.960314 31 6 0 -0.697122 10.542556 2.259210 32 1 0 4.028960 12.289665 4.956903 33 1 0 0.036033 12.825307 3.949077 34 1 0 0.990441 7.853034 5.328553 35 1 0 -2.085189 8.975611 4.125584 36 1 0 -2.727391 7.232305 8.982240 37 1 0 -1.128360 6.670679 10.482275 38 1 0 0.463833 5.576356 11.987633 39 1 0 3.111393 4.873718 8.683873 40 1 0 1.495486 5.957916 7.169252 41 1 0 1.937453 8.463521 2.382123 42 1 0 0.535736 10.864244 -0.867926 43 1 0 -1.327372 11.713825 0.596301 44 1 0 -0.907519 10.831622 5.209938 45 1 0 0.199419 9.921294 6.243553 46 1 0 -0.412952 6.452167 3.721822 47 1 0 -2.178849 6.518886 3.627761 48 1 0 -1.198197 7.387813 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850268 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646712 4.215435 4.784839 0.000000 5 N 5.382849 3.400845 5.619268 3.013125 0.000000 6 N 6.202826 4.663904 5.722568 3.113441 1.348698 7 N 7.487727 4.497054 5.768008 4.819950 2.185708 8 N 2.551088 5.225521 7.390172 2.792944 4.523875 9 N 9.328286 12.567914 13.213066 9.001404 10.430067 10 C 7.365018 5.124884 5.780594 4.238234 2.077108 11 C 6.296691 3.286675 5.643172 4.142637 1.342506 12 C 3.966947 2.903499 5.893536 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789311 2.437397 3.822601 15 C 3.752908 3.991087 5.463539 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955660 4.301392 17 C 1.711817 6.243981 9.474005 4.990202 5.952149 18 C 2.538354 6.275260 8.760107 4.096685 5.467548 19 C 8.171469 11.458161 12.306805 7.973113 9.426021 20 C 3.975387 7.547045 9.487657 4.770106 6.243068 21 C 4.688071 8.632373 10.857011 6.107459 7.267984 22 C 6.059508 9.846824 11.668603 6.984102 8.201953 23 C 6.748948 10.107621 11.255398 6.765993 8.246355 24 C 6.284007 9.205101 9.942972 5.590903 7.361942 25 C 4.971933 7.896177 8.987197 4.457664 6.311134 26 C 5.204328 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929025 30 C 6.834387 2.344108 3.602805 4.781377 4.367516 31 C 5.531730 1.355701 4.055130 3.669497 3.334044 32 H 8.284733 6.170097 6.161544 4.913802 3.115324 33 H 6.208113 2.657119 5.897498 4.684050 2.125844 34 H 4.137669 4.753114 5.717189 0.972676 3.452653 35 H 2.845102 2.360039 6.090267 3.348731 4.011039 36 H 2.442263 7.133305 10.547550 6.047207 6.851766 37 H 4.410328 8.650181 11.382840 6.624795 7.513611 38 H 6.752839 10.705409 12.721202 8.010961 9.060357 39 H 7.106810 9.641874 9.785800 5.757253 7.679395 40 H 4.915330 7.282690 7.965503 3.580320 5.776009 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498088 2.587781 5.970892 5.888820 43 H 7.270612 2.557633 4.499343 5.745425 5.019596 44 H 3.696784 2.323964 6.411783 3.345493 2.051406 45 H 3.625327 3.890267 6.706596 2.568938 2.057891 46 H 4.223599 4.805383 5.409377 2.567832 5.214088 47 H 3.538152 4.576883 6.401149 3.903553 5.931368 48 H 4.648451 3.724711 4.678644 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851004 6.688500 0.000000 9 N 9.807940 12.012764 7.606753 0.000000 10 C 1.318946 1.355915 6.152872 10.864149 0.000000 11 C 2.201330 1.318749 5.760648 11.720382 2.083029 12 C 2.440485 3.587388 3.289162 9.909670 3.468228 13 C 3.197760 4.419904 2.953626 9.960087 4.223813 14 C 4.643355 5.818185 2.463187 10.008027 5.714940 15 C 5.690629 6.889100 3.133022 10.287485 6.726467 16 C 4.972334 6.463633 1.301575 8.865605 6.189592 17 C 6.464745 8.097775 2.300819 7.744352 7.717056 18 C 5.742079 7.617915 1.376355 6.843682 7.046258 19 C 8.883529 11.096274 6.464997 1.159436 9.994112 20 C 6.221868 8.289706 2.455755 5.377742 7.517182 21 C 7.231171 9.255836 3.729674 4.819526 8.484354 22 C 7.973861 10.081045 4.867854 3.501386 9.183060 23 C 7.832024 10.037408 5.070811 2.586411 9.013102 24 C 6.911458 9.155885 4.228662 3.501482 8.109264 25 C 6.047813 8.245549 2.849226 4.820530 7.316885 26 C 3.619709 4.165589 4.409661 11.309555 4.257383 27 C 3.999031 4.543955 5.166957 11.523273 4.468948 28 C 4.960923 4.962651 6.509670 12.847512 5.122909 29 C 5.548081 5.067733 7.178359 13.907607 5.570603 30 C 5.277845 4.721635 6.658253 13.739226 5.396379 31 C 4.364513 4.257589 5.336222 12.502398 4.760018 32 H 2.094568 2.144718 6.883983 10.893622 1.077452 33 H 3.224338 2.147066 6.088759 12.467140 3.140598 34 H 3.498941 5.419218 1.960037 8.142843 4.746540 35 H 5.062973 5.866219 3.314875 10.914292 6.005416 36 H 7.352435 8.954781 3.340584 7.705766 8.583124 37 H 7.627606 9.513594 4.076033 5.620160 8.860701 38 H 8.843851 10.901030 5.825757 3.483337 10.020914 39 H 7.088509 9.347160 4.861746 3.484027 8.221055 40 H 5.504680 7.690409 2.492035 5.631846 6.768178 41 H 3.953453 4.920322 4.918829 10.748138 4.542334 42 H 6.459380 5.753503 8.246826 14.915409 6.336254 43 H 6.033125 5.189928 7.413488 14.629168 6.054659 44 H 3.283957 3.899513 3.763492 10.633241 4.107162 45 H 2.619195 4.195461 2.695963 8.930501 3.815042 46 H 5.622609 7.075331 2.924513 9.531929 6.711378 47 H 6.651647 7.841265 3.442871 10.486695 7.717977 48 H 5.879068 6.795456 4.132725 11.228105 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867009 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892144 2.503749 1.499663 2.477767 17 C 7.054021 4.644593 4.772105 3.903873 4.682832 18 C 6.703062 4.263565 4.238174 3.656467 4.325930 19 C 10.730285 8.835615 8.880658 8.881282 9.192141 20 C 7.544525 5.242673 5.249535 4.912656 5.438143 21 C 8.531872 6.310377 6.508831 6.131031 6.724971 22 C 9.485899 7.381378 7.567711 7.321293 7.829323 23 C 9.564017 7.548413 7.584616 7.508225 7.869348 24 C 8.698043 6.686244 6.540789 6.558146 6.809240 25 C 7.652240 5.486095 5.286611 5.199988 5.509040 26 C 3.290236 2.527700 1.516850 2.516211 3.004202 27 C 4.024058 3.636015 2.525889 3.554996 3.567796 28 C 4.604454 4.771118 3.793533 4.696150 4.571905 29 C 4.615530 5.106205 4.334308 5.072639 5.081041 30 C 3.981936 4.383944 3.832050 4.406895 4.702361 31 C 3.265969 3.081814 2.546877 3.134166 3.707933 32 H 3.123257 4.454303 5.118616 6.635638 7.563231 33 H 1.077240 2.824275 3.703234 4.709225 5.898734 34 H 4.706199 2.637003 1.919493 2.478746 3.008494 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918502 5.584746 5.821834 4.936867 5.688517 37 H 8.708529 6.490333 6.815719 6.306897 7.008864 38 H 10.312426 8.254332 8.534766 8.253617 8.805091 39 H 9.001129 7.130169 6.869200 7.025204 7.145116 40 H 7.109424 4.979035 4.551603 4.566329 4.737971 41 H 4.533142 3.895093 2.722534 3.780232 3.653965 42 H 5.438915 6.153209 5.413662 6.115908 6.037265 43 H 4.436849 5.042087 4.676263 5.095518 5.453603 44 H 2.638816 1.086271 2.183353 2.663772 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184336 4.175263 2.772264 2.157932 1.088373 47 H 6.752463 4.686072 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827998 7.187682 6.529847 10.533353 7.362483 28 C 6.071487 8.466742 7.874491 11.876159 8.738692 29 C 6.522989 8.911742 8.507681 12.897966 9.517530 30 C 5.829317 8.135362 7.910535 12.681637 9.046930 31 C 4.500261 6.782296 6.560241 11.425883 7.714576 32 H 7.059799 8.502742 7.734125 10.106482 8.040409 33 H 5.473847 7.181857 7.017168 11.439816 8.010366 34 H 2.469337 4.213065 3.202408 7.087679 3.801859 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919763 42 H 7.580172 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685097 8.601757 13.554548 9.808964 44 H 3.044478 4.662482 4.599496 9.534962 5.743866 45 H 2.632098 3.930176 3.455486 7.854037 4.314688 46 H 2.745149 4.782139 4.140272 8.473094 5.014248 47 H 2.699051 4.526394 4.395801 9.382524 5.560969 48 H 3.427901 5.713551 5.374892 10.150503 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053645 8.998998 7.884240 6.673709 27 C 8.706294 9.618490 9.368545 8.137971 7.045778 28 C 10.083290 10.999962 10.732048 9.483124 8.411856 29 C 10.820300 11.833711 11.693545 10.504161 9.355607 30 C 10.279745 11.387018 11.407194 10.315774 9.085058 31 C 8.923802 10.050480 10.126104 9.084340 7.825452 32 H 8.968639 9.532356 9.245818 8.346825 7.705867 33 H 8.978013 10.028292 10.214248 9.379786 8.252052 34 H 5.148633 6.027098 5.843526 4.702628 3.516893 35 H 6.802563 8.064265 8.377793 7.511423 6.139607 36 H 2.909710 4.235066 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285891 9.086444 8.704396 7.417403 6.422619 42 H 11.894846 12.899591 12.733651 11.524858 10.396033 43 H 10.990784 12.148263 12.253180 11.211705 9.951158 44 H 6.708178 7.877778 8.206316 7.444923 6.197114 45 H 5.311071 6.356372 6.567987 5.796191 4.630464 46 H 6.362430 7.338251 7.212596 6.061904 4.842186 47 H 6.749064 7.894657 8.045009 7.085690 5.785089 48 H 7.780553 8.868227 8.852723 7.736819 6.467276 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137107 5.136013 5.710442 6.256630 6.252314 33 H 3.395672 4.310117 4.740018 4.451049 3.559726 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234973 8.256370 9.528706 9.938643 9.113837 37 H 8.326480 9.154203 10.513590 11.136025 10.473290 38 H 10.034385 10.646060 12.028446 12.830148 12.335322 39 H 8.099964 8.171419 9.468225 10.583375 10.535040 40 H 5.844650 6.096427 7.444632 8.443658 8.269313 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176688 5.237494 4.263850 45 H 3.443716 4.433326 5.668798 6.124720 5.451709 46 H 3.360037 3.611560 4.716420 5.485150 5.324309 47 H 3.995878 4.610888 5.522434 5.912918 5.448102 48 H 2.664135 3.038784 3.795158 4.214828 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933278 4.152841 0.000000 34 H 4.416138 5.390214 5.247605 0.000000 35 H 2.804532 7.004060 4.398966 3.488096 0.000000 36 H 7.763949 9.350321 8.015667 5.249478 5.199870 37 H 9.099242 9.418104 9.050853 5.696326 6.829037 38 H 10.984225 10.354217 10.832761 7.057190 8.936681 39 H 9.376397 8.350360 9.752124 4.963157 8.037909 40 H 7.066468 7.169660 7.724027 2.689742 5.584947 41 H 3.358345 5.063918 5.009583 3.154517 4.414017 42 H 3.376744 6.939962 5.224844 6.904383 5.947380 43 H 2.129402 6.930854 3.786208 6.532395 4.530777 44 H 2.972309 5.153517 2.540638 3.533881 2.451022 45 H 4.130949 4.682951 3.704674 2.395964 3.255694 46 H 4.353306 7.438574 6.392977 2.552161 3.054041 47 H 4.500931 8.579359 6.691779 3.836280 2.508405 48 H 3.199532 7.594378 5.775817 3.651993 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844544 10.137708 7.346896 5.421255 42 H 10.993852 12.214019 13.900804 11.565349 9.465169 43 H 9.610830 11.099793 13.062902 11.484709 9.181651 44 H 5.522435 6.720101 8.685367 7.982262 5.776362 45 H 4.826727 5.504204 7.207140 6.317656 4.271426 46 H 5.799763 6.801711 8.358196 6.287643 3.971296 47 H 5.429577 6.936203 8.818140 7.500500 5.133963 48 H 6.718147 8.072200 9.856835 7.990653 5.625358 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715952 0.000000 45 H 4.478449 7.181602 6.118473 1.767023 0.000000 46 H 3.371164 6.436787 6.187899 4.651743 4.332317 47 H 4.719870 6.816328 6.074715 4.766473 4.906619 48 H 3.315581 5.103888 4.705185 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841204999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442674212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 -0.000016 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000202 0.000005848 0.000002313 2 9 0.000002958 0.000004471 0.000002022 3 9 -0.000002925 -0.000002550 -0.000001316 4 8 -0.000001229 -0.000001355 -0.000000608 5 7 0.000004923 -0.000001375 -0.000000094 6 7 0.000004645 -0.000003408 -0.000000129 7 7 0.000007392 -0.000002630 0.000000597 8 7 -0.000001398 0.000001430 0.000000354 9 7 -0.000003689 -0.000007638 -0.000003406 10 6 0.000006615 -0.000005583 -0.000002376 11 6 0.000006803 -0.000001159 -0.000000104 12 6 0.000003264 0.000000534 0.000000668 13 6 0.000000329 0.000000777 0.000000352 14 6 -0.000001185 0.000003219 0.000001195 15 6 -0.000004194 0.000003464 0.000000857 16 6 -0.000001032 0.000003299 0.000001098 17 6 -0.000000215 0.000004309 0.000001711 18 6 -0.000001210 0.000001631 0.000000526 19 6 -0.000003249 -0.000006020 -0.000002700 20 6 -0.000001664 -0.000000212 -0.000000242 21 6 -0.000000872 0.000000047 -0.000000092 22 6 -0.000001391 -0.000001839 -0.000000868 23 6 -0.000002717 -0.000004060 -0.000001886 24 6 -0.000003535 -0.000004324 -0.000002151 25 6 -0.000002952 -0.000002411 -0.000001291 26 6 0.000000162 0.000000830 0.000000289 27 6 -0.000001366 -0.000000900 -0.000000531 28 6 -0.000001405 -0.000000869 -0.000000519 29 6 -0.000000138 0.000001000 0.000000393 30 6 0.000001344 0.000002785 0.000001237 31 6 0.000001490 0.000002610 0.000001178 32 1 0.000006785 -0.000006903 -0.000001877 33 1 0.000007064 0.000000855 0.000001149 34 1 -0.000001421 -0.000001163 -0.000000689 35 1 -0.000000090 0.000004881 0.000001914 36 1 0.000000176 0.000005063 0.000002013 37 1 0.000000224 0.000001716 0.000000673 38 1 -0.000000746 -0.000001666 -0.000000736 39 1 -0.000004559 -0.000006019 -0.000002871 40 1 -0.000003636 -0.000002607 -0.000001423 41 1 -0.000002413 -0.000002366 -0.000001202 42 1 -0.000000249 0.000001006 0.000000354 43 1 0.000002452 0.000004236 0.000001931 44 1 0.000004260 0.000002398 0.000001444 45 1 0.000003240 0.000000080 0.000000418 46 1 -0.000005253 0.000001804 0.000000096 47 1 -0.000005185 0.000005192 0.000001433 48 1 -0.000004410 0.000003570 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007638 RMS 0.000002887 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 0.000000082 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= 2.00D-11 DEPred=-3.05D-11 R=-6.56D-01 Trust test=-6.56D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.94584139D-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= 2.32587037D-03 Quartic linear search produced a step of -0.69304. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72599 0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.761517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103430 6.707364 2 9 0 -1.697009 11.031336 3.033309 3 9 0 2.321686 9.168299 -0.073673 4 8 0 1.177107 8.315095 4.493237 5 7 0 1.079493 11.286957 4.980481 6 7 0 2.365762 11.070361 5.323388 7 7 0 2.157528 13.025851 4.211451 8 7 0 -0.480709 7.326354 6.511797 9 7 0 3.577540 4.015297 12.028152 10 6 0 2.968074 12.140459 4.842007 11 6 0 0.976246 12.449065 4.316278 12 6 0 0.046925 10.313927 5.241098 13 6 0 0.063432 9.133617 4.239871 14 6 0 -1.258352 8.319585 4.396130 15 6 0 -1.263070 7.089964 3.487268 16 6 0 -1.428187 7.895645 5.824562 17 6 0 -2.170578 7.374886 8.072488 18 6 0 -0.877305 7.027780 7.795509 19 6 0 2.820982 4.525289 11.312737 20 6 0 0.069023 6.385150 8.712401 21 6 0 -0.209768 6.269754 10.078396 22 6 0 0.686061 5.658918 10.933819 23 6 0 1.889905 5.153170 10.432328 24 6 0 2.181777 5.265521 9.070255 25 6 0 1.276003 5.876102 8.223177 26 6 0 0.193140 9.629455 2.812231 27 6 0 1.221573 9.170874 1.995448 28 6 0 1.318253 9.627100 0.694057 29 6 0 0.425105 10.532910 0.153625 30 6 0 -0.603150 11.000357 0.960303 31 6 0 -0.697125 10.542548 2.259201 32 1 0 4.028931 12.289706 4.956943 33 1 0 0.036016 12.825302 3.949045 34 1 0 0.990443 7.853046 5.328561 35 1 0 -2.085188 8.975597 4.125575 36 1 0 -2.727371 7.232350 8.982257 37 1 0 -1.128309 6.670762 10.482291 38 1 0 0.463877 5.576417 11.987642 39 1 0 3.111343 4.873611 8.683844 40 1 0 1.495442 5.957831 7.169230 41 1 0 1.937467 8.463536 2.382137 42 1 0 0.535746 10.864230 -0.867931 43 1 0 -1.327377 11.713803 0.596283 44 1 0 -0.907538 10.831626 5.209927 45 1 0 0.199398 9.921309 6.243553 46 1 0 -0.412926 6.452166 3.721838 47 1 0 -2.178822 6.518869 3.627764 48 1 0 -1.198169 7.387798 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626148 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382815 3.400851 5.619273 3.013121 0.000000 6 N 6.202788 4.663914 5.722591 3.113445 1.348698 7 N 7.487693 4.497061 5.768011 4.819943 2.185708 8 N 2.551088 5.225529 7.390168 2.792945 4.523885 9 N 9.328285 12.567931 13.213053 9.001405 10.430098 10 C 7.364981 5.124894 5.780611 4.238232 2.077108 11 C 6.296660 3.286678 5.643164 4.142628 1.342506 12 C 3.966916 2.903500 5.893537 2.414939 1.442534 13 C 3.993451 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066479 5.789310 2.437398 3.822602 15 C 3.752928 3.991090 5.463538 2.909877 5.033095 16 C 1.731084 4.206652 7.104250 2.955659 4.301387 17 C 1.711817 6.243975 9.474002 4.990193 5.952123 18 C 2.538353 6.275263 8.760102 4.096680 5.467543 19 C 8.171468 11.458177 12.306793 7.973113 9.426049 20 C 3.975386 7.547053 9.487650 4.770103 6.243075 21 C 4.688072 8.632370 10.856995 6.107442 7.267961 22 C 6.059509 9.846825 11.668586 6.984089 8.201941 23 C 6.748947 10.107634 11.255387 6.765992 8.246377 24 C 6.284005 9.205125 9.942971 5.590917 7.361995 25 C 4.971930 7.896200 8.987198 4.457681 6.311184 26 C 5.204319 2.363644 3.615496 2.349790 2.869538 27 C 6.352250 3.613391 2.343398 2.640699 3.661751 28 C 7.503181 4.066421 1.344167 4.021822 4.602778 29 C 7.741320 3.611699 2.347519 4.931170 4.929032 30 C 6.834380 2.344107 3.602805 4.781377 4.367523 31 C 5.531721 1.355701 4.055130 3.669497 3.334050 32 H 8.284694 6.170109 6.161571 4.913802 3.115324 33 H 6.208087 2.657115 5.897475 4.684037 2.125844 34 H 4.137659 4.753115 5.717187 0.972676 3.452656 35 H 2.845102 2.360041 6.090267 3.348731 4.011042 36 H 2.442264 7.133297 10.547546 6.047196 6.851734 37 H 4.410330 8.650165 11.382817 6.624767 7.513558 38 H 6.752841 10.705403 12.721179 8.010940 9.060329 39 H 7.106808 9.641907 9.785806 5.757279 7.679474 40 H 4.915325 7.282723 7.965515 3.580359 5.776091 41 H 6.501102 4.497448 2.583663 2.248761 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888828 43 H 7.270604 2.557632 4.499343 5.745425 5.019603 44 H 3.696752 2.323965 6.411783 3.345492 2.051406 45 H 3.625288 3.890268 6.706599 2.568937 2.057890 46 H 4.223616 4.805387 5.409379 2.567833 5.214087 47 H 3.538184 4.576886 6.401147 3.903554 5.931368 48 H 4.648469 3.724715 4.678641 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688509 0.000000 9 N 9.807966 12.012799 7.606752 0.000000 10 C 1.318946 1.355915 6.152878 10.864179 0.000000 11 C 2.201330 1.318749 5.760659 11.720417 2.083028 12 C 2.440485 3.587388 3.289174 9.909697 3.468228 13 C 3.197767 4.419902 2.953631 9.960094 4.223815 14 C 4.643359 5.818186 2.463185 10.008023 5.714942 15 C 5.690635 6.889100 3.133009 10.287458 6.726470 16 C 4.972328 6.463629 1.301575 8.865604 6.189586 17 C 6.464710 8.097748 2.300820 7.744352 7.717023 18 C 5.742066 7.617909 1.376355 6.843681 7.046247 19 C 8.883551 11.096305 6.464995 1.159436 9.994138 20 C 6.221866 8.289712 2.455755 5.377741 7.517182 21 C 7.231133 9.255809 3.729671 4.819526 8.484317 22 C 7.973835 10.081029 4.867852 3.501386 9.183035 23 C 7.832040 10.037432 5.070809 2.586411 9.013121 24 C 6.911514 9.155943 4.228661 3.501481 8.109323 25 C 6.047865 8.245602 2.849226 4.820530 7.316938 26 C 3.619725 4.165591 4.409663 11.309559 4.257392 27 C 3.999051 4.543956 5.166955 11.523269 4.468960 28 C 4.960946 4.962656 6.509669 12.847507 5.122926 29 C 5.548104 5.067741 7.178359 13.907606 5.570622 30 C 5.277864 4.721645 6.658255 13.739233 5.396397 31 C 4.364529 4.257596 5.336226 12.502407 4.760031 32 H 2.094568 2.144718 6.883988 10.893650 1.077452 33 H 3.224338 2.147066 6.088771 12.467179 3.140598 34 H 3.498949 5.419219 1.960036 8.142845 4.746543 35 H 5.062978 5.866223 3.314876 10.914293 6.005421 36 H 7.352391 8.954746 3.340584 7.705765 8.583082 37 H 7.627534 9.513533 4.076029 5.620161 8.860629 38 H 8.843804 10.900994 5.825754 3.483337 10.020866 39 H 7.088601 9.347250 4.861747 3.484027 8.221151 40 H 5.504775 7.690496 2.492037 5.631846 6.768272 41 H 3.953471 4.920319 4.918826 10.748129 4.542342 42 H 6.459403 5.753513 8.246825 14.915407 6.336274 43 H 6.033144 5.189940 7.413491 14.629178 6.054677 44 H 3.283956 3.899514 3.763507 10.633272 4.107162 45 H 2.619190 4.195461 2.695977 8.930532 3.815039 46 H 5.622615 7.075330 2.924494 9.531894 6.711380 47 H 6.651651 7.841265 3.442856 10.486663 7.717979 48 H 5.879077 6.795458 4.132713 11.228077 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550007 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477767 17 C 7.054000 4.644573 4.772096 3.903873 4.682841 18 C 6.703061 4.263564 4.238172 3.656465 4.325925 19 C 10.730318 8.835639 8.880664 8.881278 9.192117 20 C 7.544536 5.242683 5.249536 4.912653 5.438130 21 C 8.531854 6.310363 6.508820 6.131027 6.724966 22 C 9.485893 7.381374 7.567704 7.321289 7.829312 23 C 9.564043 7.548434 7.584621 7.508222 7.869325 24 C 8.698098 6.686288 6.540808 6.558143 6.809208 25 C 7.652291 5.486139 5.286630 5.199986 5.509010 26 C 3.290230 2.527701 1.516850 2.516212 3.004203 27 C 4.024049 3.636016 2.525889 3.554996 3.567796 28 C 4.604447 4.771119 3.793533 4.696150 4.571905 29 C 4.615526 5.106207 4.334308 5.072640 5.081042 30 C 3.981936 4.383946 3.832051 4.406896 4.702363 31 C 3.265968 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563236 33 H 1.077240 2.824274 3.703224 4.709220 5.898726 34 H 4.706199 2.637008 1.919494 2.478742 3.008484 35 H 4.633975 2.753438 2.157453 1.089591 2.153817 36 H 7.918476 5.584721 5.821823 4.936868 5.688529 37 H 8.708482 6.490295 6.815696 6.306892 7.008868 38 H 10.312403 8.254315 8.534752 8.253612 8.805086 39 H 9.001210 7.130231 6.869229 7.025202 7.145076 40 H 7.109502 4.979103 4.551639 4.566328 4.737928 41 H 4.533132 3.895093 2.722534 3.780231 3.653964 42 H 5.438912 6.153212 5.413662 6.115909 6.037266 43 H 4.436852 5.042089 4.676264 5.095519 5.453606 44 H 2.638818 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846669 4.213364 46 H 6.184332 4.175262 2.772265 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827997 7.187676 6.529843 10.533349 7.362479 28 C 6.071486 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517529 30 C 5.829317 8.135358 7.910535 12.681643 9.046932 31 C 4.500261 6.782290 6.560241 11.425891 7.714579 32 H 7.059793 8.502705 7.734111 10.106504 8.040405 33 H 5.473844 7.181843 7.017171 11.439851 8.010381 34 H 2.469332 4.213055 3.202402 7.087680 3.801856 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721995 4.570514 2.155850 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847723 7.102204 6.268089 9.800306 6.919756 42 H 7.580171 9.971500 9.579679 13.920242 10.585970 43 H 6.474828 8.685092 8.601757 13.554556 9.808968 44 H 3.044477 4.662466 4.599500 9.534991 5.743880 45 H 2.632091 3.930148 3.455483 7.854066 4.314699 46 H 2.745148 4.782145 4.140263 8.473061 5.014229 47 H 2.699053 4.526412 4.395797 9.382495 5.560955 48 H 3.427902 5.713559 5.374887 10.150477 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.999000 7.884254 6.673723 27 C 8.706279 9.618477 9.368541 8.137977 7.045786 28 C 10.083275 10.999948 10.732043 9.483129 8.411862 29 C 10.820288 11.833701 11.693544 10.504169 9.355616 30 C 10.279736 11.387012 11.407198 10.315788 9.085072 31 C 8.923794 10.050475 10.126111 9.084357 7.825469 32 H 8.968594 9.532323 9.245832 8.346885 7.705921 33 H 8.978004 10.028294 10.214277 9.379839 8.252100 34 H 5.148617 6.027086 5.843526 4.702642 3.516910 35 H 6.802563 8.064265 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285874 9.086427 8.704387 7.417406 6.422624 42 H 11.894835 12.899580 12.733649 11.524865 10.396040 43 H 10.990777 12.148260 12.253187 11.211722 9.951173 44 H 6.708171 7.877780 8.206341 7.444967 6.197157 45 H 5.311054 6.356368 6.568013 5.796243 4.630517 46 H 6.362419 7.338234 7.212565 6.061862 4.842146 47 H 6.749066 7.894650 8.044984 7.085648 5.785048 48 H 7.780547 8.868215 8.852700 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137121 5.136032 5.710467 6.256657 6.252337 33 H 3.395655 4.310097 4.739997 4.451030 3.559710 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234965 8.256364 9.528701 9.938638 9.113832 37 H 8.326458 9.154180 10.513568 11.136005 10.473272 38 H 10.034370 10.646041 12.028427 12.830132 12.335310 39 H 8.099987 8.171435 9.468237 10.583391 10.535063 40 H 5.844677 6.096448 7.444649 8.443677 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263850 45 H 3.443717 4.433327 5.668800 6.124722 5.451711 46 H 3.360039 3.611563 4.716423 5.485153 5.324312 47 H 3.995878 4.610887 5.522433 5.912918 5.448103 48 H 2.664135 3.038781 3.795156 4.214829 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715416 0.000000 33 H 2.933264 4.152841 0.000000 34 H 4.416138 5.390219 5.247602 0.000000 35 H 2.804533 7.004066 4.398965 3.488094 0.000000 36 H 7.763942 9.350274 8.015649 5.249467 5.199872 37 H 9.099222 9.418021 9.050818 5.696300 6.829034 38 H 10.984214 10.354159 10.832749 7.057172 8.936680 39 H 9.376423 8.350463 9.752197 4.963182 8.037912 40 H 7.066496 7.169757 7.724097 2.689782 5.584949 41 H 3.358345 5.063933 5.009563 3.154515 4.414016 42 H 3.376745 6.939991 5.224825 6.904382 5.947380 43 H 2.129402 6.930877 3.786197 6.532395 4.530778 44 H 2.972309 5.153516 2.540641 3.533886 2.451024 45 H 4.130950 4.682947 3.704677 2.395970 3.255692 46 H 4.353309 7.438578 6.392968 2.552149 3.054041 47 H 4.500931 8.579363 6.691773 3.836271 2.508405 48 H 3.199534 7.594386 5.775807 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175458 8.844519 10.137685 7.346908 5.421273 42 H 10.993848 12.214000 13.900788 11.565363 9.465185 43 H 9.610825 11.099776 13.062893 11.484733 9.181675 44 H 5.522414 6.720071 8.685358 7.982322 5.776424 45 H 4.826694 5.504158 7.207121 6.317729 4.271506 46 H 5.799772 6.801711 8.358184 6.287592 3.971240 47 H 5.429600 6.936222 8.818142 7.500444 5.133904 48 H 6.718158 8.072203 9.856827 7.990613 5.625319 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715952 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371165 6.436790 6.187903 4.651744 4.332313 47 H 4.719868 6.816327 6.074716 4.766474 4.906616 48 H 3.315577 5.103888 4.705188 4.427660 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840248337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441717562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000005 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2257 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1268 224. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000093 0.000005831 0.000002301 2 9 0.000002968 0.000004400 0.000002063 3 9 -0.000002909 -0.000002566 -0.000001322 4 8 -0.000001128 -0.000001420 -0.000000685 5 7 0.000004917 -0.000001335 0.000000091 6 7 0.000004732 -0.000003774 -0.000000883 7 7 0.000007634 -0.000003040 -0.000000132 8 7 -0.000001488 0.000001359 0.000000382 9 7 -0.000003716 -0.000007602 -0.000003427 10 6 0.000006451 -0.000005036 -0.000001427 11 6 0.000006652 -0.000001032 0.000000267 12 6 0.000003258 0.000000588 0.000000628 13 6 0.000000267 0.000000746 0.000000366 14 6 -0.000001175 0.000003271 0.000001116 15 6 -0.000004238 0.000003441 0.000000855 16 6 -0.000000907 0.000003291 0.000001180 17 6 -0.000000200 0.000004223 0.000001643 18 6 -0.000001110 0.000001766 0.000000557 19 6 -0.000003123 -0.000006116 -0.000002590 20 6 -0.000001657 -0.000000196 -0.000000281 21 6 -0.000000890 -0.000000002 -0.000000137 22 6 -0.000001475 -0.000001826 -0.000000851 23 6 -0.000002746 -0.000004033 -0.000001941 24 6 -0.000003503 -0.000004298 -0.000002193 25 6 -0.000003014 -0.000002325 -0.000001275 26 6 0.000000150 0.000000845 0.000000352 27 6 -0.000001336 -0.000000930 -0.000000542 28 6 -0.000001441 -0.000000827 -0.000000509 29 6 -0.000000125 0.000000978 0.000000392 30 6 0.000001375 0.000002774 0.000001226 31 6 0.000001445 0.000002692 0.000001202 32 1 0.000006791 -0.000006924 -0.000001918 33 1 0.000007060 0.000000912 0.000001170 34 1 -0.000001364 -0.000001191 -0.000000619 35 1 -0.000000110 0.000004942 0.000001915 36 1 0.000000165 0.000005073 0.000001994 37 1 0.000000217 0.000001666 0.000000680 38 1 -0.000000750 -0.000001692 -0.000000726 39 1 -0.000004536 -0.000005999 -0.000002863 40 1 -0.000003613 -0.000002587 -0.000001418 41 1 -0.000002407 -0.000002383 -0.000001202 42 1 -0.000000255 0.000001006 0.000000366 43 1 0.000002458 0.000004234 0.000001940 44 1 0.000004207 0.000002410 0.000001411 45 1 0.000003231 0.000000098 0.000000415 46 1 -0.000005250 0.000001813 0.000000099 47 1 -0.000005190 0.000005190 0.000001436 48 1 -0.000004418 0.000003585 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007634 RMS 0.000002881 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 0.000000031 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= -2.73D-11 DEPred=-2.76D-11 R= 9.88D-01 Trust test= 9.88D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.80610835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 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D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000034 0.000004 NO Predicted change in Energy=-1.619897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103397 6.707353 2 9 0 -1.696995 11.031350 3.033327 3 9 0 2.321669 9.168296 -0.073685 4 8 0 1.177102 8.315073 4.493225 5 7 0 1.079513 11.286941 4.980477 6 7 0 2.365789 11.070329 5.323347 7 7 0 2.157541 13.025842 4.211452 8 7 0 -0.480710 7.326360 6.511799 9 7 0 3.577548 4.015342 12.028175 10 6 0 2.968096 12.140431 4.841968 11 6 0 0.976257 12.449062 4.316296 12 6 0 0.046944 10.313914 5.241101 13 6 0 0.063434 9.133608 4.239869 14 6 0 -1.258356 8.319588 4.396130 15 6 0 -1.263093 7.089972 3.487261 16 6 0 -1.428191 7.895641 5.824561 17 6 0 -2.170592 7.374855 8.072477 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820988 4.525325 11.312755 20 6 0 0.069019 6.385151 8.712403 21 6 0 -0.209795 6.269717 10.078391 22 6 0 0.686037 5.658892 10.933818 23 6 0 1.889907 5.153194 10.432341 24 6 0 2.181802 5.265581 9.070275 25 6 0 1.276025 5.876151 8.223192 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221565 9.170868 1.995440 28 6 0 1.318243 9.627101 0.694053 29 6 0 0.425101 10.532922 0.153630 30 6 0 -0.603146 11.000373 0.960316 31 6 0 -0.697119 10.542557 2.259211 32 1 0 4.028957 12.289668 4.956880 33 1 0 0.036021 12.825313 3.949094 34 1 0 0.990442 7.853031 5.328553 35 1 0 -2.085187 8.975609 4.125584 36 1 0 -2.727390 7.232307 8.982241 37 1 0 -1.128357 6.670686 10.482275 38 1 0 0.463834 5.576362 11.987635 39 1 0 3.111388 4.873709 8.683874 40 1 0 1.495483 5.957908 7.169252 41 1 0 1.937455 8.463521 2.382122 42 1 0 0.535740 10.864248 -0.867925 43 1 0 -1.327368 11.713828 0.596303 44 1 0 -0.907518 10.831618 5.209942 45 1 0 0.199425 9.921291 6.243553 46 1 0 -0.412953 6.452165 3.721822 47 1 0 -2.178849 6.518885 3.627760 48 1 0 -1.198196 7.387811 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646712 4.215435 4.784839 0.000000 5 N 5.382848 3.400840 5.619266 3.013127 0.000000 6 N 6.202830 4.663896 5.722554 3.113441 1.348698 7 N 7.487723 4.497046 5.768015 4.819959 2.185708 8 N 2.551088 5.225521 7.390173 2.792944 4.523876 9 N 9.328286 12.567914 13.213068 9.001406 10.430071 10 C 7.365020 5.124873 5.780579 4.238236 2.077108 11 C 6.296685 3.286669 5.643180 4.142644 1.342506 12 C 3.966946 2.903499 5.893535 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752909 3.991088 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243980 9.474006 4.990202 5.952148 18 C 2.538354 6.275260 8.760108 4.096685 5.467548 19 C 8.171469 11.458162 12.306808 7.973114 9.426025 20 C 3.975386 7.547044 9.487659 4.770106 6.243070 21 C 4.688070 8.632371 10.857012 6.107458 7.267983 22 C 6.059507 9.846822 11.668604 6.984102 8.201953 23 C 6.748948 10.107621 11.255400 6.765994 8.246358 24 C 6.284007 9.205102 9.942975 5.590905 7.361948 25 C 4.971932 7.896178 8.987200 4.457666 6.311139 26 C 5.204327 2.363643 3.615496 2.349790 2.869532 27 C 6.352255 3.613391 2.343398 2.640698 3.661746 28 C 7.503185 4.066421 1.344167 4.021821 4.602770 29 C 7.741325 3.611699 2.347519 4.931170 4.929021 30 C 6.834387 2.344107 3.602805 4.781377 4.367511 31 C 5.531730 1.355701 4.055130 3.669497 3.334039 32 H 8.284736 6.170085 6.161524 4.913803 3.115324 33 H 6.208103 2.657118 5.897517 4.684059 2.125844 34 H 4.137669 4.753113 5.717189 0.972676 3.452655 35 H 2.845102 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133304 10.547551 6.047207 6.851765 37 H 4.410327 8.650178 11.382839 6.624793 7.513608 38 H 6.752839 10.705406 12.721202 8.010960 9.060356 39 H 7.106810 9.641876 9.785804 5.757256 7.679402 40 H 4.915329 7.282692 7.965507 3.580324 5.776016 41 H 6.501106 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970893 5.888816 43 H 7.270612 2.557633 4.499343 5.745425 5.019590 44 H 3.696778 2.323967 6.411786 3.345492 2.051405 45 H 3.625329 3.890269 6.706594 2.568936 2.057891 46 H 4.223599 4.805385 5.409380 2.567833 5.214090 47 H 3.538152 4.576885 6.401151 3.903553 5.931368 48 H 4.648451 3.724713 4.678646 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688503 0.000000 9 N 9.807952 12.012772 7.606754 0.000000 10 C 1.318946 1.355915 6.152876 10.864164 0.000000 11 C 2.201330 1.318749 5.760648 11.720385 2.083028 12 C 2.440485 3.587388 3.289160 9.909669 3.468228 13 C 3.197757 4.419907 2.953626 9.960088 4.223810 14 C 4.643354 5.818186 2.463187 10.008028 5.714938 15 C 5.690627 6.889103 3.133023 10.287486 6.726465 16 C 4.972338 6.463633 1.301575 8.865606 6.189594 17 C 6.464751 8.097772 2.300819 7.744352 7.717061 18 C 5.742086 7.617915 1.376355 6.843682 7.046264 19 C 8.883541 11.096282 6.464997 1.159436 9.994127 20 C 6.221877 8.289709 2.455756 5.377742 7.517191 21 C 7.231179 9.255835 3.729673 4.819526 8.484362 22 C 7.973870 10.081046 4.867854 3.501387 9.183070 23 C 7.832035 10.037414 5.070811 2.586412 9.013115 24 C 6.911470 9.155895 4.228662 3.501482 8.109279 25 C 6.047824 8.245558 2.849226 4.820530 7.316897 26 C 3.619700 4.165591 4.409661 11.309557 4.257374 27 C 3.999020 4.543961 5.166957 11.523275 4.468937 28 C 4.960910 4.962656 6.509671 12.847514 5.122894 29 C 5.548067 5.067732 7.178360 13.907609 5.570585 30 C 5.277832 4.721631 6.658253 13.739227 5.396362 31 C 4.364502 4.257585 5.336222 12.502399 4.760005 32 H 2.094568 2.144718 6.883989 10.893643 1.077452 33 H 3.224338 2.147066 6.088756 12.467139 3.140598 34 H 3.498945 5.419226 1.960036 8.142844 4.746544 35 H 5.062971 5.866217 3.314875 10.914292 6.005412 36 H 7.352441 8.954777 3.340584 7.705766 8.583129 37 H 7.627612 9.513589 4.076032 5.620160 8.860706 38 H 8.843859 10.901029 5.825757 3.483337 10.020923 39 H 7.088523 9.347174 4.861746 3.484028 8.221072 40 H 5.504693 7.690423 2.492036 5.631846 6.768193 41 H 3.953445 4.920332 4.918830 10.748141 4.542327 42 H 6.459364 5.753502 8.246826 14.915411 6.336235 43 H 6.033112 5.189920 7.413488 14.629169 6.054641 44 H 3.283958 3.899511 3.763486 10.633237 4.107162 45 H 2.619198 4.195461 2.695961 8.930498 3.815044 46 H 5.622609 7.075338 2.924514 9.531930 6.711378 47 H 6.651646 7.841267 3.442873 10.486697 7.717974 48 H 5.879063 6.795460 4.132726 11.228106 6.760460 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439669 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867012 3.896916 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054016 4.644591 4.772104 3.903873 4.682833 18 C 6.703060 4.263563 4.238173 3.656467 4.325931 19 C 10.730288 8.835613 8.880659 8.881283 9.192143 20 C 7.544525 5.242671 5.249534 4.912656 5.438144 21 C 8.531867 6.310373 6.508830 6.131031 6.724972 22 C 9.485897 7.381375 7.567711 7.321293 7.829324 23 C 9.564019 7.548411 7.584617 7.508226 7.869349 24 C 8.698049 6.686244 6.540791 6.558146 6.809240 25 C 7.652245 5.486096 5.286612 5.199988 5.509040 26 C 3.290240 2.527701 1.516850 2.516212 3.004204 27 C 4.024065 3.636015 2.525889 3.554996 3.567798 28 C 4.604461 4.771117 3.793533 4.696151 4.571907 29 C 4.615533 5.106205 4.334308 5.072640 5.081043 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118613 6.635636 7.563228 33 H 1.077240 2.824275 3.703240 4.709226 5.898739 34 H 4.706205 2.637002 1.919493 2.478746 3.008493 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918496 5.584743 5.821833 4.936867 5.688518 37 H 8.708521 6.490328 6.815717 6.306897 7.008865 38 H 10.312421 8.254327 8.534765 8.253616 8.805093 39 H 9.001138 7.130170 6.869203 7.025205 7.145117 40 H 7.109433 4.979038 4.551606 4.566330 4.737971 41 H 4.533152 3.895092 2.722534 3.780232 3.653967 42 H 5.438918 6.153209 5.413662 6.115909 6.037268 43 H 4.436846 5.042087 4.676263 5.095519 5.453606 44 H 2.638814 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846674 4.213368 46 H 6.184341 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709049 1.398310 26 C 3.835224 6.191981 5.722556 10.257515 6.734458 27 C 4.827999 7.187682 6.529848 10.533355 7.362484 28 C 6.071488 8.466743 7.874492 11.876161 8.738693 29 C 6.522990 8.911742 8.507681 12.897968 9.517531 30 C 5.829318 8.135362 7.910535 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425884 7.714576 32 H 7.059802 8.502750 7.734134 10.106501 8.040422 33 H 5.473843 7.181847 7.017162 11.439814 8.010361 34 H 2.469336 4.213064 3.202408 7.087680 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800317 6.919764 42 H 7.580172 9.971504 9.579682 13.920246 10.585973 43 H 6.474828 8.685096 8.601757 13.554549 9.808964 44 H 3.044473 4.662475 4.599490 9.534957 5.743860 45 H 2.632099 3.930176 3.455485 7.854034 4.314686 46 H 2.745149 4.782139 4.140273 8.473095 5.014249 47 H 2.699051 4.526396 4.395802 9.382526 5.560970 48 H 3.427901 5.713552 5.374892 10.150504 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053644 8.998999 7.884242 6.673711 27 C 8.706294 9.618490 9.368547 8.137973 7.045780 28 C 10.083289 10.999962 10.732050 9.483127 8.411858 29 C 10.820299 11.833711 11.693546 10.504163 9.355609 30 C 10.279743 11.387017 11.407194 10.315775 9.085060 31 C 8.923801 10.050479 10.126105 9.084342 7.825453 32 H 8.968651 9.532371 9.245835 8.346844 7.705883 33 H 8.978003 10.028284 10.214245 9.379788 8.252053 34 H 5.148632 6.027098 5.843527 4.702630 3.516895 35 H 6.802563 8.064264 8.377793 7.511424 6.139608 36 H 2.909709 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285892 9.086445 8.704398 7.417406 6.422622 42 H 11.894846 12.899591 12.733652 11.524860 10.396035 43 H 10.990783 12.148262 12.253180 11.211707 9.951159 44 H 6.708170 7.877770 8.206310 7.444920 6.197111 45 H 5.311067 6.356369 6.567985 5.796189 4.630464 46 H 6.362431 7.338252 7.212596 6.061904 4.842187 47 H 6.749066 7.894659 8.045011 7.085691 5.785089 48 H 7.780554 8.868227 8.852724 7.736819 6.467276 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137097 5.136000 5.710423 6.256608 6.252295 33 H 3.395684 4.310133 4.740036 4.451065 3.559738 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234972 8.256370 9.528707 9.938643 9.113837 37 H 8.326478 9.154202 10.513589 11.136023 10.473288 38 H 10.034384 10.646060 12.028446 12.830147 12.335320 39 H 8.099966 8.171423 9.468228 10.583378 10.535043 40 H 5.844653 6.096431 7.444636 8.443662 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263853 45 H 3.443716 4.433324 5.668796 6.124719 5.451709 46 H 3.360039 3.611563 4.716423 5.485154 5.324312 47 H 3.995879 4.610889 5.522436 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715384 0.000000 33 H 2.933287 4.152841 0.000000 34 H 4.416138 5.390220 5.247610 0.000000 35 H 2.804533 7.004056 4.398964 3.488096 0.000000 36 H 7.763948 9.350329 8.015655 5.249477 5.199870 37 H 9.099239 9.418113 9.050838 5.696324 6.829036 38 H 10.984223 10.354231 10.832750 7.057189 8.936680 39 H 9.376399 8.350381 9.752130 4.963160 8.037910 40 H 7.066471 7.169677 7.724034 2.689746 5.584948 41 H 3.358345 5.063908 5.009599 3.154518 4.414017 42 H 3.376744 6.939938 5.224860 6.904383 5.947381 43 H 2.129402 6.930833 3.786216 6.532395 4.530778 44 H 2.972312 5.153517 2.540635 3.533878 2.451021 45 H 4.130950 4.682953 3.704671 2.395961 3.255697 46 H 4.353308 7.438574 6.392984 2.552161 3.054041 47 H 4.500932 8.579357 6.691781 3.836280 2.508405 48 H 3.199534 7.594371 5.775825 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844543 10.137708 7.346900 5.421259 42 H 10.993852 12.214018 13.900803 11.565352 9.465172 43 H 9.610830 11.099790 13.062900 11.484711 9.181654 44 H 5.522428 6.720091 8.685358 7.982261 5.776362 45 H 4.826727 5.504199 7.207136 6.317656 4.271427 46 H 5.799763 6.801712 8.358197 6.287643 3.971296 47 H 5.429579 6.936206 8.818143 7.500500 5.133963 48 H 6.718148 8.072201 9.856836 7.990653 5.625358 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371167 6.436791 6.187902 4.651742 4.332317 47 H 4.719871 6.816330 6.074717 4.766471 4.906621 48 H 3.315581 5.103891 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841252584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442721786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000010 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2382 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1268 224. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000180 0.000005886 0.000002324 2 9 0.000002983 0.000004414 0.000002052 3 9 -0.000002905 -0.000002566 -0.000001339 4 8 -0.000001168 -0.000001402 -0.000000653 5 7 0.000004869 -0.000001332 -0.000000012 6 7 0.000004760 -0.000003907 -0.000001031 7 7 0.000007651 -0.000003403 -0.000000704 8 7 -0.000001446 0.000001281 0.000000298 9 7 -0.000003703 -0.000007631 -0.000003406 10 6 0.000006399 -0.000004703 -0.000000870 11 6 0.000006632 -0.000000831 0.000000594 12 6 0.000003271 0.000000624 0.000000600 13 6 0.000000288 0.000000786 0.000000325 14 6 -0.000001186 0.000003210 0.000001151 15 6 -0.000004195 0.000003511 0.000000884 16 6 -0.000001016 0.000003348 0.000001159 17 6 -0.000000276 0.000004249 0.000001636 18 6 -0.000001139 0.000001785 0.000000571 19 6 -0.000003300 -0.000005976 -0.000002780 20 6 -0.000001644 -0.000000211 -0.000000229 21 6 -0.000000841 0.000000030 -0.000000064 22 6 -0.000001333 -0.000001879 -0.000000909 23 6 -0.000002726 -0.000004056 -0.000001886 24 6 -0.000003538 -0.000004326 -0.000002057 25 6 -0.000002943 -0.000002441 -0.000001281 26 6 0.000000127 0.000000848 0.000000304 27 6 -0.000001390 -0.000000918 -0.000000478 28 6 -0.000001397 -0.000000866 -0.000000518 29 6 -0.000000147 0.000001021 0.000000373 30 6 0.000001329 0.000002780 0.000001280 31 6 0.000001494 0.000002609 0.000001204 32 1 0.000006809 -0.000006941 -0.000001934 33 1 0.000007074 0.000000876 0.000001158 34 1 -0.000001381 -0.000001207 -0.000000659 35 1 -0.000000106 0.000004897 0.000001902 36 1 0.000000167 0.000005050 0.000002007 37 1 0.000000214 0.000001716 0.000000684 38 1 -0.000000746 -0.000001661 -0.000000747 39 1 -0.000004564 -0.000006013 -0.000002870 40 1 -0.000003627 -0.000002597 -0.000001438 41 1 -0.000002409 -0.000002371 -0.000001205 42 1 -0.000000247 0.000001003 0.000000347 43 1 0.000002454 0.000004231 0.000001931 44 1 0.000004237 0.000002419 0.000001450 45 1 0.000003259 0.000000088 0.000000405 46 1 -0.000005237 0.000001800 0.000000101 47 1 -0.000005181 0.000005197 0.000001437 48 1 -0.000004405 0.000003578 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007651 RMS 0.000002882 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 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= -9.55D-12 DEPred=-1.62D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.14543307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24524 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84946 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93284 0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00002 -0.00002 -1.34612 D15 2.79846 -0.00000 0.00000 -0.00002 -0.00002 2.79844 D16 0.75156 -0.00000 0.00000 -0.00002 -0.00002 0.75155 D17 1.70921 -0.00000 0.00000 -0.00002 -0.00002 1.70919 D18 -0.42942 -0.00000 0.00000 -0.00002 -0.00002 -0.42943 D19 -2.47631 -0.00000 0.00000 -0.00002 -0.00002 -2.47632 D20 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00001 0.00001 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00001 -0.00001 0.00586 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 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3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000037 0.000004 NO Predicted change in Energy=-1.794071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103431 6.707365 2 9 0 -1.697007 11.031334 3.033308 3 9 0 2.321690 9.168301 -0.073670 4 8 0 1.177107 8.315094 4.493238 5 7 0 1.079491 11.286959 4.980480 6 7 0 2.365762 11.070364 5.323382 7 7 0 2.157520 13.025857 4.211449 8 7 0 -0.480709 7.326354 6.511797 9 7 0 3.577538 4.015291 12.028151 10 6 0 2.968070 12.140465 4.842001 11 6 0 0.976239 12.449068 4.316280 12 6 0 0.046926 10.313926 5.241098 13 6 0 0.063434 9.133616 4.239871 14 6 0 -1.258351 8.319584 4.396130 15 6 0 -1.263071 7.089963 3.487268 16 6 0 -1.428186 7.895645 5.824562 17 6 0 -2.170577 7.374888 8.072489 18 6 0 -0.877304 7.027781 7.795510 19 6 0 2.820981 4.525285 11.312736 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209766 6.269759 10.078398 22 6 0 0.686064 5.658922 10.933820 23 6 0 1.889904 5.153168 10.432328 24 6 0 2.181774 5.265513 9.070253 25 6 0 1.276000 5.876096 8.223176 26 6 0 0.193142 9.629454 2.812232 27 6 0 1.221576 9.170874 1.995449 28 6 0 1.318256 9.627101 0.694059 29 6 0 0.425108 10.532910 0.153626 30 6 0 -0.603147 11.000356 0.960304 31 6 0 -0.697123 10.542546 2.259201 32 1 0 4.028927 12.289713 4.956933 33 1 0 0.036007 12.825304 3.949051 34 1 0 0.990444 7.853046 5.328562 35 1 0 -2.085186 8.975597 4.125576 36 1 0 -2.727370 7.232353 8.982259 37 1 0 -1.128304 6.670773 10.482293 38 1 0 0.463881 5.576425 11.987644 39 1 0 3.111337 4.873597 8.683841 40 1 0 1.495437 5.957821 7.169229 41 1 0 1.937471 8.463536 2.382139 42 1 0 0.535750 10.864231 -0.867930 43 1 0 -1.327375 11.713801 0.596283 44 1 0 -0.907539 10.831623 5.209928 45 1 0 0.199401 9.921308 6.243553 46 1 0 -0.412927 6.452165 3.721838 47 1 0 -2.178823 6.518870 3.627764 48 1 0 -1.198170 7.387798 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850253 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382813 3.400848 5.619271 3.013124 0.000000 6 N 6.202790 4.663910 5.722584 3.113447 1.348698 7 N 7.487690 4.497056 5.768010 4.819948 2.185708 8 N 2.551088 5.225528 7.390168 2.792945 4.523886 9 N 9.328285 12.567931 13.213052 9.001404 10.430103 10 C 7.364981 5.124888 5.780604 4.238236 2.077108 11 C 6.296656 3.286675 5.643167 4.142633 1.342506 12 C 3.966915 2.903500 5.893537 2.414940 1.442534 13 C 3.993451 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752928 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243974 9.474002 4.990192 5.952122 18 C 2.538353 6.275262 8.760102 4.096679 5.467543 19 C 8.171468 11.458177 12.306792 7.973112 9.426053 20 C 3.975386 7.547052 9.487650 4.770102 6.243077 21 C 4.688072 8.632368 10.856993 6.107439 7.267959 22 C 6.059508 9.846823 11.668584 6.984086 8.201941 23 C 6.748947 10.107634 11.255387 6.765991 8.246381 24 C 6.284004 9.205126 9.942971 5.590918 7.362003 25 C 4.971930 7.896201 8.987199 4.457682 6.311191 26 C 5.204319 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602776 29 C 7.741320 3.611699 2.347519 4.931171 4.929029 30 C 6.834380 2.344107 3.602805 4.781377 4.367520 31 C 5.531721 1.355701 4.055129 3.669497 3.334047 32 H 8.284695 6.170103 6.161562 4.913806 3.115324 33 H 6.208081 2.657113 5.897484 4.684041 2.125843 34 H 4.137658 4.753115 5.717187 0.972676 3.452658 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133296 10.547547 6.047195 6.851733 37 H 4.410330 8.650161 11.382814 6.624763 7.513552 38 H 6.752841 10.705401 12.721177 8.010937 9.060326 39 H 7.106807 9.641910 9.785807 5.757282 7.679484 40 H 4.915324 7.282725 7.965517 3.580362 5.776101 41 H 6.501102 4.497448 2.583663 2.248762 3.931822 42 H 8.765268 4.498087 2.587781 5.970893 5.888825 43 H 7.270604 2.557632 4.499343 5.745425 5.019600 44 H 3.696748 2.323966 6.411785 3.345492 2.051406 45 H 3.625289 3.890269 6.706597 2.568937 2.057890 46 H 4.223616 4.805386 5.409381 2.567834 5.214089 47 H 3.538184 4.576884 6.401150 3.903554 5.931368 48 H 4.648469 3.724713 4.678645 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851014 6.688511 0.000000 9 N 9.807976 12.012809 7.606752 0.000000 10 C 1.318946 1.355915 6.152882 10.864192 0.000000 11 C 2.201330 1.318749 5.760659 11.720423 2.083028 12 C 2.440485 3.587388 3.289173 9.909698 3.468228 13 C 3.197766 4.419903 2.953630 9.960095 4.223815 14 C 4.643359 5.818185 2.463185 10.008023 5.714942 15 C 5.690635 6.889100 3.133009 10.287458 6.726471 16 C 4.972330 6.463629 1.301575 8.865604 6.189587 17 C 6.464712 8.097746 2.300820 7.744351 7.717025 18 C 5.742070 7.617910 1.376355 6.843681 7.046251 19 C 8.883561 11.096313 6.464995 1.159436 9.994149 20 C 6.221872 8.289715 2.455755 5.377741 7.517188 21 C 7.231136 9.255808 3.729671 4.819526 8.484319 22 C 7.973839 10.081031 4.867851 3.501386 9.183039 23 C 7.832048 10.037439 5.070809 2.586412 9.013130 24 C 6.911526 9.155954 4.228662 3.501481 8.109337 25 C 6.047876 8.245611 2.849227 4.820530 7.316950 26 C 3.619720 4.165590 4.409663 11.309559 4.257389 27 C 3.999045 4.543956 5.166955 11.523268 4.468956 28 C 4.960938 4.962655 6.509669 12.847506 5.122919 29 C 5.548096 5.067737 7.178359 13.907606 5.570614 30 C 5.277857 4.721640 6.658255 13.739232 5.396389 31 C 4.364523 4.257592 5.336225 12.502407 4.760025 32 H 2.094568 2.144718 6.883993 10.893666 1.077452 33 H 3.224338 2.147066 6.088769 12.467182 3.140598 34 H 3.498952 5.419223 1.960035 8.142844 4.746547 35 H 5.062976 5.866219 3.314876 10.914293 6.005418 36 H 7.352394 8.954744 3.340584 7.705765 8.583083 37 H 7.627533 9.513527 4.076028 5.620161 8.860626 38 H 8.843806 10.900993 5.825754 3.483337 10.020868 39 H 7.088617 9.347266 4.861747 3.484027 8.221169 40 H 5.504790 7.690510 2.492038 5.631846 6.768288 41 H 3.953466 4.920322 4.918826 10.748128 4.542340 42 H 6.459394 5.753508 8.246825 14.915407 6.336265 43 H 6.033136 5.189933 7.413491 14.629178 6.054668 44 H 3.283956 3.899513 3.763504 10.633272 4.107162 45 H 2.619191 4.195461 2.695977 8.930533 3.815040 46 H 5.622617 7.075333 2.924495 9.531894 6.711383 47 H 6.651652 7.841265 3.442857 10.486663 7.717979 48 H 5.879076 6.795458 4.132714 11.228077 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053997 4.644571 4.772095 3.903874 4.682842 18 C 6.703060 4.263563 4.238171 3.656465 4.325926 19 C 10.730322 8.835640 8.880664 8.881278 9.192117 20 C 7.544536 5.242682 5.249536 4.912653 5.438131 21 C 8.531850 6.310360 6.508817 6.131026 6.724967 22 C 9.485891 7.381371 7.567702 7.321289 7.829313 23 C 9.564047 7.548434 7.584621 7.508221 7.869326 24 C 8.698106 6.686290 6.540809 6.558143 6.809207 25 C 7.652298 5.486141 5.286631 5.199986 5.509009 26 C 3.290232 2.527701 1.516850 2.516212 3.004204 27 C 4.024053 3.636016 2.525889 3.554997 3.567798 28 C 4.604450 4.771119 3.793533 4.696151 4.571906 29 C 4.615527 5.106206 4.334308 5.072640 5.081042 30 C 3.981935 4.383946 3.832051 4.406895 4.702362 31 C 3.265967 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703227 4.709219 5.898726 34 H 4.706202 2.637007 1.919494 2.478743 3.008486 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918472 5.584719 5.821823 4.936868 5.688530 37 H 8.708474 6.490289 6.815692 6.306891 7.008870 38 H 10.312399 8.254311 8.534750 8.253611 8.805087 39 H 9.001222 7.130236 6.869231 7.025202 7.145075 40 H 7.109513 4.979109 4.551642 4.566328 4.737927 41 H 4.533137 3.895093 2.722534 3.780232 3.653967 42 H 5.438913 6.153211 5.413662 6.115909 6.037267 43 H 4.436849 5.042089 4.676264 5.095518 5.453605 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734458 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071487 8.466738 7.874487 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517528 30 C 5.829317 8.135357 7.910534 12.681642 9.046931 31 C 4.500260 6.782289 6.560240 11.425891 7.714579 32 H 7.059795 8.502708 7.734116 10.106519 8.040413 33 H 5.473841 7.181837 7.017168 11.439853 8.010379 34 H 2.469332 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847724 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971500 9.579679 13.920242 10.585969 43 H 6.474827 8.685092 8.601756 13.554556 9.808967 44 H 3.044474 4.662461 4.599496 9.534990 5.743876 45 H 2.632092 3.930148 3.455483 7.854067 4.314699 46 H 2.745148 4.782147 4.140264 8.473061 5.014230 47 H 2.699053 4.526413 4.395799 9.382495 5.560956 48 H 3.427902 5.713560 5.374887 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053634 8.999000 7.884255 6.673724 27 C 8.706278 9.618475 9.368540 8.137978 7.045787 28 C 10.083274 10.999946 10.732042 9.483129 8.411862 29 C 10.820287 11.833699 11.693543 10.504170 9.355617 30 C 10.279734 11.387010 11.407197 10.315788 9.085073 31 C 8.923792 10.050473 10.126110 9.084358 7.825470 32 H 8.968599 9.532330 9.245845 8.346902 7.705936 33 H 8.977998 10.028290 10.214278 9.379844 8.252104 34 H 5.148615 6.027084 5.843526 4.702642 3.516911 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909715 4.235068 5.267345 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086426 8.704386 7.417406 6.422625 42 H 11.894833 12.899579 12.733648 11.524865 10.396041 43 H 10.990775 12.148258 12.253186 11.211723 9.951174 44 H 6.708166 7.877775 8.206339 7.444968 6.197157 45 H 5.311051 6.356365 6.568013 5.796246 4.630520 46 H 6.362421 7.338236 7.212565 6.061861 4.842146 47 H 6.749068 7.894652 8.044984 7.085647 5.785047 48 H 7.780548 8.868216 8.852700 7.736787 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136026 5.710458 6.256646 6.252327 33 H 3.395660 4.310104 4.740004 4.451036 3.559714 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234965 8.256364 9.528702 9.938639 9.113831 37 H 8.326455 9.154177 10.513565 11.136002 10.473269 38 H 10.034368 10.646038 12.028425 12.830129 12.335308 39 H 8.099989 8.171436 9.468239 10.583393 10.535065 40 H 5.844680 6.096450 7.444651 8.443679 8.269339 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360040 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610889 5.522435 5.912919 5.448102 48 H 2.664136 3.038784 3.795158 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715409 0.000000 33 H 2.933267 4.152841 0.000000 34 H 4.416138 5.390223 5.247604 0.000000 35 H 2.804532 7.004063 4.398961 3.488094 0.000000 36 H 7.763941 9.350277 8.015642 5.249466 5.199872 37 H 9.099219 9.418021 9.050807 5.696297 6.829033 38 H 10.984211 10.354163 10.832742 7.057170 8.936679 39 H 9.376425 8.350485 9.752206 4.963184 8.037913 40 H 7.066499 7.169776 7.724105 2.689786 5.584950 41 H 3.358345 5.063930 5.009570 3.154516 4.414017 42 H 3.376745 6.939979 5.224831 6.904382 5.947381 43 H 2.129402 6.930866 3.786199 6.532395 4.530777 44 H 2.972311 5.153516 2.540640 3.533884 2.451022 45 H 4.130951 4.682948 3.704676 2.395969 3.255693 46 H 4.353308 7.438581 6.392970 2.552152 3.054041 47 H 4.500930 8.579364 6.691772 3.836273 2.508405 48 H 3.199533 7.594385 5.775808 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844516 10.137683 7.346909 5.421276 42 H 10.993848 12.213997 13.900785 11.565365 9.465187 43 H 9.610824 11.099773 13.062890 11.484736 9.181677 44 H 5.522409 6.720063 8.685352 7.982325 5.776427 45 H 4.826694 5.504153 7.207118 6.317734 4.271512 46 H 5.799773 6.801714 8.358186 6.287590 3.971238 47 H 5.429601 6.936226 8.818145 7.500442 5.133900 48 H 6.718159 8.072204 9.856829 7.990612 5.625318 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371168 6.436791 6.187902 4.651743 4.332315 47 H 4.719871 6.816329 6.074715 4.766472 4.906617 48 H 3.315580 5.103889 4.705187 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840615249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442084455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1954 155. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2724 401. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000128 0.000005896 0.000002322 2 9 0.000002958 0.000004386 0.000002067 3 9 -0.000002880 -0.000002582 -0.000001347 4 8 -0.000001058 -0.000001376 -0.000000712 5 7 0.000004957 -0.000001248 0.000000117 6 7 0.000004700 -0.000003767 -0.000000855 7 7 0.000007630 -0.000002961 0.000000023 8 7 -0.000001521 0.000001363 0.000000335 9 7 -0.000003695 -0.000007601 -0.000003408 10 6 0.000006497 -0.000005092 -0.000001519 11 6 0.000006619 -0.000001188 0.000000130 12 6 0.000003276 0.000000596 0.000000624 13 6 0.000000176 0.000000727 0.000000306 14 6 -0.000001175 0.000003321 0.000001140 15 6 -0.000004232 0.000003476 0.000000883 16 6 -0.000000891 0.000003240 0.000001185 17 6 -0.000000274 0.000004178 0.000001572 18 6 -0.000001082 0.000001807 0.000000618 19 6 -0.000003236 -0.000006056 -0.000002693 20 6 -0.000001644 -0.000000217 -0.000000283 21 6 -0.000000878 0.000000028 -0.000000101 22 6 -0.000001413 -0.000001870 -0.000000878 23 6 -0.000002693 -0.000004063 -0.000001912 24 6 -0.000003489 -0.000004306 -0.000002090 25 6 -0.000003011 -0.000002366 -0.000001297 26 6 0.000000175 0.000000836 0.000000381 27 6 -0.000001327 -0.000000939 -0.000000533 28 6 -0.000001472 -0.000000819 -0.000000443 29 6 -0.000000110 0.000000971 0.000000355 30 6 0.000001368 0.000002784 0.000001227 31 6 0.000001425 0.000002740 0.000001230 32 1 0.000006801 -0.000006918 -0.000001919 33 1 0.000007074 0.000000932 0.000001172 34 1 -0.000001382 -0.000001241 -0.000000599 35 1 -0.000000142 0.000004906 0.000001903 36 1 0.000000166 0.000005079 0.000001992 37 1 0.000000217 0.000001662 0.000000683 38 1 -0.000000755 -0.000001685 -0.000000733 39 1 -0.000004553 -0.000005988 -0.000002867 40 1 -0.000003608 -0.000002580 -0.000001421 41 1 -0.000002413 -0.000002382 -0.000001217 42 1 -0.000000259 0.000001005 0.000000365 43 1 0.000002461 0.000004230 0.000001940 44 1 0.000004166 0.000002435 0.000001410 45 1 0.000003231 0.000000078 0.000000416 46 1 -0.000005229 0.000001799 0.000000108 47 1 -0.000005184 0.000005186 0.000001429 48 1 -0.000004419 0.000003585 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007630 RMS 0.000002882 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 0.000000035 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= -5.00D-11 DEPred=-1.79D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.54925563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587042D-03 Skip linear search -- no minimum in search direction. 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 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.189654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103405 6.707355 2 9 0 -1.696998 11.031346 3.033322 3 9 0 2.321675 9.168298 -0.073681 4 8 0 1.177103 8.315077 4.493228 5 7 0 1.079507 11.286944 4.980478 6 7 0 2.365782 11.070336 5.323355 7 7 0 2.157536 13.025846 4.211454 8 7 0 -0.480710 7.326358 6.511798 9 7 0 3.577547 4.015333 12.028169 10 6 0 2.968090 12.140437 4.841976 11 6 0 0.976253 12.449063 4.316293 12 6 0 0.046940 10.313916 5.241100 13 6 0 0.063434 9.133609 4.239869 14 6 0 -1.258356 8.319587 4.396129 15 6 0 -1.263088 7.089969 3.487262 16 6 0 -1.428190 7.895641 5.824561 17 6 0 -2.170589 7.374863 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820987 4.525317 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209788 6.269728 10.078392 22 6 0 0.686044 5.658900 10.933818 23 6 0 1.889907 5.153188 10.432337 24 6 0 2.181796 5.265565 9.070270 25 6 0 1.276018 5.876138 8.223188 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221568 9.170869 1.995442 28 6 0 1.318247 9.627102 0.694054 29 6 0 0.425103 10.532920 0.153630 30 6 0 -0.603146 11.000370 0.960313 31 6 0 -0.697120 10.542555 2.259208 32 1 0 4.028950 12.289677 4.956892 33 1 0 0.036017 12.825311 3.949086 34 1 0 0.990441 7.853033 5.328554 35 1 0 -2.085187 8.975606 4.125581 36 1 0 -2.727385 7.232319 8.982245 37 1 0 -1.128344 6.670707 10.482280 38 1 0 0.463846 5.576379 11.987638 39 1 0 3.111376 4.873683 8.683866 40 1 0 1.495472 5.957887 7.169246 41 1 0 1.937458 8.463524 2.382126 42 1 0 0.535744 10.864245 -0.867925 43 1 0 -1.327369 11.713823 0.596299 44 1 0 -0.907523 10.831618 5.209939 45 1 0 0.199419 9.921294 6.243553 46 1 0 -0.412947 6.452164 3.721825 47 1 0 -2.178844 6.518881 3.627761 48 1 0 -1.198191 7.387808 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382839 3.400842 5.619267 3.013127 0.000000 6 N 6.202820 4.663899 5.722559 3.113442 1.348698 7 N 7.487714 4.497049 5.768015 4.819957 2.185708 8 N 2.551088 5.225523 7.390172 2.792944 4.523878 9 N 9.328286 12.567917 13.213064 9.001405 10.430077 10 C 7.365010 5.124877 5.780583 4.238236 2.077108 11 C 6.296677 3.286671 5.643177 4.142642 1.342506 12 C 3.966938 2.903499 5.893535 2.414940 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752913 3.991089 5.463542 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301390 17 C 1.711817 6.243978 9.474005 4.990199 5.952141 18 C 2.538354 6.275260 8.760107 4.096683 5.467546 19 C 8.171469 11.458165 12.306803 7.973113 9.426030 20 C 3.975386 7.547046 9.487657 4.770105 6.243070 21 C 4.688071 8.632370 10.857007 6.107453 7.267976 22 C 6.059508 9.846822 11.668599 6.984098 8.201949 23 C 6.748948 10.107623 11.255397 6.765993 8.246362 24 C 6.284006 9.205107 9.942974 5.590908 7.361959 25 C 4.971932 7.896183 8.987200 4.457669 6.311150 26 C 5.204325 2.363644 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929022 30 C 6.834385 2.344107 3.602805 4.781377 4.367513 31 C 5.531728 1.355701 4.055130 3.669497 3.334041 32 H 8.284726 6.170089 6.161531 4.913803 3.115324 33 H 6.208097 2.657118 5.897511 4.684056 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452656 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133301 10.547550 6.047204 6.851756 37 H 4.410328 8.650174 11.382833 6.624785 7.513593 38 H 6.752839 10.705404 12.721196 8.010954 9.060347 39 H 7.106809 9.641884 9.785805 5.757262 7.679421 40 H 4.915328 7.282700 7.965510 3.580333 5.776036 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498088 2.587781 5.970893 5.888817 43 H 7.270610 2.557632 4.499343 5.745425 5.019592 44 H 3.696770 2.323967 6.411785 3.345492 2.051405 45 H 3.625319 3.890269 6.706595 2.568937 2.057891 46 H 4.223603 4.805386 5.409381 2.567833 5.214089 47 H 3.538160 4.576885 6.401152 3.903553 5.931368 48 H 4.648456 3.724714 4.678647 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688504 0.000000 9 N 9.807955 12.012777 7.606753 0.000000 10 C 1.318946 1.355915 6.152877 10.864168 0.000000 11 C 2.201330 1.318749 5.760650 11.720391 2.083028 12 C 2.440485 3.587388 3.289162 9.909674 3.468228 13 C 3.197759 4.419907 2.953627 9.960089 4.223811 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690628 6.889103 3.133020 10.287480 6.726466 16 C 4.972335 6.463632 1.301575 8.865605 6.189592 17 C 6.464741 8.097765 2.300819 7.744352 7.717051 18 C 5.742081 7.617913 1.376355 6.843682 7.046260 19 C 8.883543 11.096286 6.464997 1.159436 9.994129 20 C 6.221874 8.289708 2.455755 5.377742 7.517189 21 C 7.231167 9.255826 3.729673 4.819526 8.484350 22 C 7.973861 10.081040 4.867853 3.501387 9.183061 23 C 7.832036 10.037417 5.070811 2.586412 9.013116 24 C 6.911482 9.155907 4.228662 3.501482 8.109291 25 C 6.047835 8.245569 2.849226 4.820530 7.316909 26 C 3.619704 4.165592 4.409662 11.309556 4.257376 27 C 3.999025 4.543961 5.166957 11.523272 4.468940 28 C 4.960915 4.962657 6.509671 12.847512 5.122898 29 C 5.548072 5.067735 7.178360 13.907607 5.570591 30 C 5.277837 4.721634 6.658254 13.739228 5.396368 31 C 4.364506 4.257588 5.336223 12.502400 4.760009 32 H 2.094568 2.144718 6.883989 10.893645 1.077452 33 H 3.224338 2.147066 6.088759 12.467146 3.140598 34 H 3.498946 5.419226 1.960036 8.142844 4.746545 35 H 5.062972 5.866218 3.314875 10.914292 6.005414 36 H 7.352429 8.954767 3.340584 7.705766 8.583117 37 H 7.627592 9.513572 4.076031 5.620160 8.860686 38 H 8.843845 10.901017 5.825756 3.483337 10.020907 39 H 7.088544 9.347194 4.861747 3.484027 8.221093 40 H 5.504715 7.690443 2.492037 5.631846 6.768214 41 H 3.953448 4.920330 4.918829 10.748137 4.542329 42 H 6.459370 5.753505 8.246826 14.915409 6.336241 43 H 6.033117 5.189924 7.413489 14.629170 6.054646 44 H 3.283957 3.899511 3.763490 10.633244 4.107162 45 H 2.619197 4.195461 2.695964 8.930505 3.815044 46 H 5.622610 7.075338 2.924509 9.531922 6.711379 47 H 6.651647 7.841267 3.442869 10.486689 7.717975 48 H 5.879066 6.795461 4.132723 11.228100 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054010 4.644586 4.772102 3.903873 4.682835 18 C 6.703059 4.263562 4.238172 3.656466 4.325930 19 C 10.730294 8.835618 8.880659 8.881282 9.192137 20 C 7.544526 5.242673 5.249534 4.912655 5.438141 21 C 8.531861 6.310369 6.508826 6.131030 6.724971 22 C 9.485893 7.381373 7.567708 7.321292 7.829322 23 C 9.564023 7.548415 7.584617 7.508225 7.869344 24 C 8.698061 6.686254 6.540794 6.558146 6.809233 25 C 7.652257 5.486106 5.286616 5.199988 5.509033 26 C 3.290239 2.527701 1.516850 2.516212 3.004204 27 C 4.024063 3.636015 2.525889 3.554997 3.567798 28 C 4.604458 4.771117 3.793533 4.696151 4.571908 29 C 4.615532 5.106205 4.334308 5.072641 5.081044 30 C 3.981936 4.383944 3.832050 4.406896 4.702364 31 C 3.265968 3.081814 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118614 6.635637 7.563229 33 H 1.077240 2.824275 3.703238 4.709225 5.898737 34 H 4.706204 2.637003 1.919493 2.478745 3.008491 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918488 5.584736 5.821830 4.936867 5.688521 37 H 8.708508 6.490317 6.815711 6.306895 7.008866 38 H 10.312413 8.254322 8.534761 8.253615 8.805092 39 H 9.001157 7.130185 6.869209 7.025204 7.145107 40 H 7.109451 4.979054 4.551615 4.566330 4.737961 41 H 4.533149 3.895092 2.722534 3.780232 3.653967 42 H 5.438917 6.153209 5.413662 6.115910 6.037269 43 H 4.436847 5.042088 4.676264 5.095519 5.453606 44 H 2.638814 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827999 7.187681 6.529847 10.533353 7.362483 28 C 6.071488 8.466742 7.874491 11.876159 8.738691 29 C 6.522990 8.911741 8.507680 12.897966 9.517530 30 C 5.829318 8.135361 7.910535 12.681639 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714577 32 H 7.059800 8.502739 7.734129 10.106502 8.040419 33 H 5.473843 7.181843 7.017162 11.439821 8.010364 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268094 9.800314 6.919762 42 H 7.580173 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685095 8.601757 13.554550 9.808965 44 H 3.044473 4.662471 4.599491 9.534964 5.743863 45 H 2.632097 3.930168 3.455484 7.854040 4.314688 46 H 2.745149 4.782141 4.140271 8.473088 5.014244 47 H 2.699052 4.526401 4.395802 9.382520 5.560967 48 H 3.427902 5.713554 5.374891 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053641 8.998999 7.884244 6.673714 27 C 8.706290 9.618486 9.368545 8.137974 7.045782 28 C 10.083285 10.999958 10.732048 9.483127 8.411859 29 C 10.820296 11.833707 11.693545 10.504164 9.355611 30 C 10.279741 11.387015 11.407194 10.315778 9.085063 31 C 8.923798 10.050477 10.126106 9.084345 7.825457 32 H 8.968637 9.532359 9.245835 8.346856 7.705894 33 H 8.978000 10.028283 10.214251 9.379800 8.252064 34 H 5.148628 6.027094 5.843527 4.702632 3.516899 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704395 7.417406 6.422623 42 H 11.894842 12.899588 12.733651 11.524861 10.396036 43 H 10.990781 12.148261 12.253181 11.211710 9.951163 44 H 6.708168 7.877770 8.206316 7.444931 6.197121 45 H 5.311062 6.356366 6.567990 5.796202 4.630476 46 H 6.362429 7.338249 7.212590 6.061895 4.842177 47 H 6.749067 7.894658 8.045005 7.085681 5.785080 48 H 7.780553 8.868225 8.852719 7.736812 6.467269 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137101 5.136005 5.710430 6.256615 6.252301 33 H 3.395680 4.310128 4.740030 4.451060 3.559734 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938305 4.876801 4.950069 4.039188 36 H 7.234970 8.256369 9.528706 9.938642 9.113835 37 H 8.326472 9.154196 10.513583 11.136018 10.473283 38 H 10.034380 10.646054 12.028440 12.830142 12.335317 39 H 8.099972 8.171426 9.468231 10.583381 10.535048 40 H 5.844659 6.096435 7.444639 8.443666 8.269322 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610890 5.522437 5.912921 5.448105 48 H 2.664137 3.038785 3.795161 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715389 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390220 5.247609 0.000000 35 H 2.804533 7.004057 4.398964 3.488095 0.000000 36 H 7.763946 9.350316 8.015650 5.249474 5.199871 37 H 9.099234 9.418090 9.050829 5.696317 6.829035 38 H 10.984220 10.354212 10.832745 7.057184 8.936680 39 H 9.376405 8.350404 9.752147 4.963165 8.037911 40 H 7.066478 7.169699 7.724050 2.689755 5.584948 41 H 3.358345 5.063912 5.009594 3.154517 4.414017 42 H 3.376745 6.939946 5.224855 6.904383 5.947381 43 H 2.129402 6.930840 3.786214 6.532395 4.530779 44 H 2.972312 5.153517 2.540635 3.533880 2.451021 45 H 4.130950 4.682952 3.704672 2.395963 3.255696 46 H 4.353309 7.438575 6.392982 2.552158 3.054041 47 H 4.500932 8.579358 6.691780 3.836278 2.508405 48 H 3.199535 7.594374 5.775823 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844537 10.137702 7.346902 5.421263 42 H 10.993851 12.214013 13.900798 11.565355 9.465176 43 H 9.610828 11.099786 13.062897 11.484717 9.181659 44 H 5.522422 6.720083 8.685355 7.982275 5.776377 45 H 4.826718 5.504187 7.207130 6.317674 4.271447 46 H 5.799766 6.801713 8.358195 6.287631 3.971282 47 H 5.429585 6.936211 8.818144 7.500487 5.133948 48 H 6.718151 8.072202 9.856835 7.990643 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371167 6.436792 6.187903 4.651742 4.332316 47 H 4.719871 6.816331 6.074718 4.766471 4.906619 48 H 3.315582 5.103892 4.705189 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841566332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443035532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000006 -0.000011 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1711 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2415 2147. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 0.000005906 0.000002319 2 9 0.000002978 0.000004413 0.000002067 3 9 -0.000002907 -0.000002568 -0.000001330 4 8 -0.000001151 -0.000001419 -0.000000652 5 7 0.000004841 -0.000001368 0.000000002 6 7 0.000004838 -0.000003959 -0.000001118 7 7 0.000007678 -0.000003461 -0.000000827 8 7 -0.000001482 0.000001264 0.000000401 9 7 -0.000003689 -0.000007646 -0.000003390 10 6 0.000006348 -0.000004637 -0.000000737 11 6 0.000006630 -0.000000748 0.000000643 12 6 0.000003214 0.000000594 0.000000591 13 6 0.000000317 0.000000838 0.000000369 14 6 -0.000001177 0.000003223 0.000001124 15 6 -0.000004183 0.000003473 0.000000868 16 6 -0.000000956 0.000003311 0.000001190 17 6 -0.000000175 0.000004208 0.000001633 18 6 -0.000001124 0.000001802 0.000000540 19 6 -0.000003282 -0.000005985 -0.000002768 20 6 -0.000001666 -0.000000187 -0.000000286 21 6 -0.000000820 0.000000024 -0.000000091 22 6 -0.000001355 -0.000001864 -0.000000896 23 6 -0.000002751 -0.000004042 -0.000001880 24 6 -0.000003548 -0.000004313 -0.000002102 25 6 -0.000002986 -0.000002424 -0.000001262 26 6 0.000000087 0.000000868 0.000000339 27 6 -0.000001353 -0.000000928 -0.000000518 28 6 -0.000001456 -0.000000812 -0.000000548 29 6 -0.000000127 0.000000993 0.000000397 30 6 0.000001384 0.000002753 0.000001249 31 6 0.000001488 0.000002618 0.000001182 32 1 0.000006803 -0.000006941 -0.000001939 33 1 0.000007079 0.000000876 0.000001164 34 1 -0.000001366 -0.000001209 -0.000000659 35 1 -0.000000138 0.000004910 0.000001901 36 1 0.000000161 0.000005052 0.000002003 37 1 0.000000204 0.000001710 0.000000688 38 1 -0.000000748 -0.000001668 -0.000000756 39 1 -0.000004554 -0.000006012 -0.000002872 40 1 -0.000003622 -0.000002597 -0.000001429 41 1 -0.000002400 -0.000002384 -0.000001196 42 1 -0.000000254 0.000000998 0.000000373 43 1 0.000002448 0.000004236 0.000001936 44 1 0.000004246 0.000002413 0.000001448 45 1 0.000003265 0.000000095 0.000000396 46 1 -0.000005254 0.000001814 0.000000100 47 1 -0.000005186 0.000005197 0.000001437 48 1 -0.000004408 0.000003583 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007678 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000038 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 9.09D-13 DEPred=-1.19D-11 R=-7.65D-02 Trust test=-7.65D-02 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.20928740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 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3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.276494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103431 6.707364 2 9 0 -1.697008 11.031334 3.033309 3 9 0 2.321691 9.168302 -0.073670 4 8 0 1.177108 8.315093 4.493238 5 7 0 1.079491 11.286958 4.980480 6 7 0 2.365762 11.070363 5.323380 7 7 0 2.157519 13.025857 4.211449 8 7 0 -0.480709 7.326353 6.511797 9 7 0 3.577537 4.015291 12.028152 10 6 0 2.968069 12.140465 4.842000 11 6 0 0.976238 12.449068 4.316281 12 6 0 0.046926 10.313925 5.241098 13 6 0 0.063434 9.133615 4.239871 14 6 0 -1.258351 8.319584 4.396129 15 6 0 -1.263070 7.089963 3.487267 16 6 0 -1.428186 7.895644 5.824562 17 6 0 -2.170577 7.374888 8.072489 18 6 0 -0.877304 7.027781 7.795510 19 6 0 2.820980 4.525285 11.312737 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209765 6.269761 10.078398 22 6 0 0.686064 5.658923 10.933820 23 6 0 1.889904 5.153168 10.432328 24 6 0 2.181773 5.265512 9.070253 25 6 0 1.275999 5.876095 8.223176 26 6 0 0.193142 9.629453 2.812232 27 6 0 1.221576 9.170874 1.995449 28 6 0 1.318257 9.627102 0.694059 29 6 0 0.425109 10.532911 0.153627 30 6 0 -0.603147 11.000356 0.960304 31 6 0 -0.697123 10.542546 2.259201 32 1 0 4.028926 12.289713 4.956931 33 1 0 0.036005 12.825304 3.949054 34 1 0 0.990444 7.853045 5.328562 35 1 0 -2.085186 8.975597 4.125575 36 1 0 -2.727370 7.232353 8.982258 37 1 0 -1.128303 6.670775 10.482293 38 1 0 0.463882 5.576428 11.987645 39 1 0 3.111336 4.873595 8.683841 40 1 0 1.495436 5.957819 7.169228 41 1 0 1.937471 8.463537 2.382139 42 1 0 0.535750 10.864232 -0.867929 43 1 0 -1.327375 11.713802 0.596284 44 1 0 -0.907539 10.831622 5.209929 45 1 0 0.199402 9.921307 6.243553 46 1 0 -0.412926 6.452164 3.721837 47 1 0 -2.178823 6.518869 3.627764 48 1 0 -1.198169 7.387797 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850253 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215435 4.784839 0.000000 5 N 5.382813 3.400848 5.619271 3.013124 0.000000 6 N 6.202790 4.663909 5.722581 3.113447 1.348698 7 N 7.487690 4.497056 5.768009 4.819949 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523886 9 N 9.328285 12.567930 13.213053 9.001405 10.430103 10 C 7.364981 5.124888 5.780603 4.238236 2.077108 11 C 6.296655 3.286675 5.643168 4.142634 1.342506 12 C 3.966915 2.903500 5.893536 2.414940 1.442534 13 C 3.993450 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752928 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955659 4.301387 17 C 1.711817 6.243973 9.474002 4.990192 5.952122 18 C 2.538353 6.275261 8.760102 4.096679 5.467543 19 C 8.171468 11.458176 12.306793 7.973112 9.426053 20 C 3.975386 7.547051 9.487650 4.770102 6.243077 21 C 4.688071 8.632366 10.856993 6.107439 7.267958 22 C 6.059508 9.846822 11.668584 6.984086 8.201940 23 C 6.748947 10.107633 11.255387 6.765991 8.246381 24 C 6.284004 9.205126 9.942972 5.590918 7.362003 25 C 4.971930 7.896200 8.987200 4.457682 6.311191 26 C 5.204319 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602775 29 C 7.741320 3.611699 2.347519 4.931171 4.929028 30 C 6.834379 2.344107 3.602805 4.781377 4.367520 31 C 5.531720 1.355701 4.055129 3.669497 3.334047 32 H 8.284695 6.170102 6.161559 4.913806 3.115324 33 H 6.208079 2.657113 5.897485 4.684043 2.125844 34 H 4.137659 4.753115 5.717187 0.972676 3.452659 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133295 10.547547 6.047195 6.851733 37 H 4.410330 8.650160 11.382814 6.624763 7.513551 38 H 6.752841 10.705399 12.721177 8.010937 9.060325 39 H 7.106807 9.641910 9.785809 5.757282 7.679486 40 H 4.915324 7.282725 7.965518 3.580363 5.776102 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888824 43 H 7.270604 2.557632 4.499343 5.745425 5.019599 44 H 3.696747 2.323966 6.411784 3.345492 2.051406 45 H 3.625289 3.890269 6.706597 2.568937 2.057890 46 H 4.223616 4.805386 5.409382 2.567834 5.214089 47 H 3.538184 4.576883 6.401151 3.903554 5.931368 48 H 4.648469 3.724713 4.678645 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688511 0.000000 9 N 9.807977 12.012809 7.606751 0.000000 10 C 1.318946 1.355915 6.152882 10.864192 0.000000 11 C 2.201330 1.318749 5.760659 11.720423 2.083028 12 C 2.440485 3.587388 3.289173 9.909697 3.468228 13 C 3.197765 4.419903 2.953630 9.960094 4.223815 14 C 4.643358 5.818185 2.463185 10.008023 5.714942 15 C 5.690635 6.889101 3.133009 10.287458 6.726471 16 C 4.972331 6.463629 1.301575 8.865604 6.189588 17 C 6.464713 8.097746 2.300820 7.744351 7.717025 18 C 5.742071 7.617910 1.376355 6.843681 7.046251 19 C 8.883561 11.096314 6.464995 1.159436 9.994150 20 C 6.221872 8.289715 2.455755 5.377741 7.517188 21 C 7.231136 9.255806 3.729671 4.819526 8.484319 22 C 7.973839 10.081030 4.867851 3.501386 9.183039 23 C 7.832049 10.037439 5.070809 2.586412 9.013131 24 C 6.911528 9.155956 4.228662 3.501482 8.109338 25 C 6.047878 8.245613 2.849227 4.820530 7.316952 26 C 3.619719 4.165590 4.409663 11.309559 4.257388 27 C 3.999043 4.543956 5.166956 11.523268 4.468955 28 C 4.960936 4.962654 6.509669 12.847506 5.122918 29 C 5.548093 5.067736 7.178359 13.907606 5.570612 30 C 5.277855 4.721639 6.658255 13.739232 5.396387 31 C 4.364522 4.257592 5.336225 12.502407 4.760024 32 H 2.094568 2.144718 6.883993 10.893667 1.077452 33 H 3.224338 2.147066 6.088769 12.467181 3.140598 34 H 3.498952 5.419224 1.960036 8.142844 4.746547 35 H 5.062976 5.866219 3.314876 10.914293 6.005418 36 H 7.352394 8.954744 3.340584 7.705765 8.583084 37 H 7.627532 9.513525 4.076028 5.620161 8.860625 38 H 8.843806 10.900991 5.825753 3.483337 10.020867 39 H 7.088618 9.347268 4.861747 3.484027 8.221172 40 H 5.504792 7.690512 2.492038 5.631846 6.768290 41 H 3.953464 4.920322 4.918827 10.748129 4.542339 42 H 6.459392 5.753507 8.246825 14.915407 6.336263 43 H 6.033135 5.189932 7.413491 14.629178 6.054666 44 H 3.283956 3.899513 3.763503 10.633271 4.107162 45 H 2.619192 4.195461 2.695977 8.930533 3.815040 46 H 5.622616 7.075334 2.924495 9.531894 6.711383 47 H 6.651651 7.841265 3.442857 10.486663 7.717979 48 H 5.879075 6.795458 4.132714 11.228077 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053996 4.644571 4.772095 3.903873 4.682842 18 C 6.703060 4.263562 4.238171 3.656465 4.325926 19 C 10.730322 8.835639 8.880664 8.881278 9.192117 20 C 7.544536 5.242681 5.249535 4.912653 5.438131 21 C 8.531849 6.310359 6.508817 6.131026 6.724967 22 C 9.485890 7.381370 7.567702 7.321288 7.829314 23 C 9.564046 7.548433 7.584621 7.508221 7.869326 24 C 8.698106 6.686290 6.540809 6.558143 6.809207 25 C 7.652298 5.486141 5.286631 5.199986 5.509009 26 C 3.290233 2.527701 1.516850 2.516212 3.004204 27 C 4.024054 3.636015 2.525889 3.554997 3.567798 28 C 4.604450 4.771119 3.793533 4.696151 4.571907 29 C 4.615527 5.106206 4.334308 5.072640 5.081043 30 C 3.981935 4.383946 3.832051 4.406895 4.702363 31 C 3.265967 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118619 6.635641 7.563236 33 H 1.077240 2.824274 3.703228 4.709220 5.898727 34 H 4.706203 2.637007 1.919494 2.478743 3.008486 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918470 5.584719 5.821823 4.936868 5.688530 37 H 8.708471 6.490287 6.815691 6.306891 7.008870 38 H 10.312397 8.254310 8.534749 8.253611 8.805088 39 H 9.001223 7.130237 6.869232 7.025202 7.145075 40 H 7.109515 4.979110 4.551642 4.566328 4.737926 41 H 4.533138 3.895093 2.722534 3.780233 3.653968 42 H 5.438913 6.153211 5.413662 6.115909 6.037267 43 H 4.436849 5.042089 4.676264 5.095518 5.453605 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846671 4.213365 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071487 8.466738 7.874488 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517528 30 C 5.829317 8.135357 7.910534 12.681642 9.046931 31 C 4.500260 6.782289 6.560240 11.425891 7.714578 32 H 7.059795 8.502709 7.734117 10.106520 8.040414 33 H 5.473841 7.181836 7.017167 11.439852 8.010378 34 H 2.469333 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825421 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847724 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971500 9.579679 13.920242 10.585969 43 H 6.474827 8.685091 8.601756 13.554556 9.808967 44 H 3.044473 4.662460 4.599495 9.534989 5.743875 45 H 2.632092 3.930147 3.455482 7.854066 4.314698 46 H 2.745148 4.782147 4.140264 8.473061 5.014230 47 H 2.699053 4.526414 4.395799 9.382495 5.560957 48 H 3.427902 5.713560 5.374888 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015425 9.053634 8.999000 7.884255 6.673725 27 C 8.706277 9.618475 9.368541 8.137978 7.045787 28 C 10.083273 10.999946 10.732043 9.483130 8.411863 29 C 10.820286 11.833699 11.693543 10.504170 9.355617 30 C 10.279733 11.387010 11.407197 10.315789 9.085073 31 C 8.923791 10.050472 10.126110 9.084358 7.825470 32 H 8.968599 9.532330 9.245846 8.346904 7.705937 33 H 8.977996 10.028288 10.214277 9.379844 8.252104 34 H 5.148615 6.027084 5.843525 4.702643 3.516911 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909715 4.235068 5.267345 5.289224 4.294485 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086426 8.704387 7.417407 6.422625 42 H 11.894832 12.899578 12.733648 11.524866 10.396041 43 H 10.990775 12.148257 12.253186 11.211723 9.951174 44 H 6.708164 7.877774 8.206338 7.444968 6.197157 45 H 5.311050 6.356364 6.568012 5.796246 4.630520 46 H 6.362421 7.338236 7.212565 6.061861 4.842146 47 H 6.749069 7.894653 8.044984 7.085647 5.785047 48 H 7.780549 8.868216 8.852700 7.736787 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137115 5.136024 5.710456 6.256643 6.252325 33 H 3.395662 4.310105 4.740006 4.451037 3.559716 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234964 8.256364 9.528702 9.938638 9.113831 37 H 8.326454 9.154177 10.513565 11.136001 10.473267 38 H 10.034367 10.646038 12.028424 12.830129 12.335307 39 H 8.099990 8.171437 9.468240 10.583394 10.535065 40 H 5.844681 6.096452 7.444652 8.443680 8.269340 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443717 4.433326 5.668798 6.124721 5.451711 46 H 3.360040 3.611565 4.716425 5.485155 5.324312 47 H 3.995879 4.610889 5.522436 5.912919 5.448102 48 H 2.664136 3.038784 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715407 0.000000 33 H 2.933268 4.152841 0.000000 34 H 4.416138 5.390224 5.247605 0.000000 35 H 2.804532 7.004062 4.398961 3.488094 0.000000 36 H 7.763941 9.350277 8.015640 5.249466 5.199872 37 H 9.099218 9.418020 9.050804 5.696297 6.829033 38 H 10.984210 10.354163 10.832739 7.057169 8.936679 39 H 9.376426 8.350487 9.752207 4.963184 8.037913 40 H 7.066499 7.169779 7.724107 2.689787 5.584950 41 H 3.358345 5.063928 5.009572 3.154516 4.414017 42 H 3.376744 6.939976 5.224833 6.904382 5.947381 43 H 2.129402 6.930864 3.786200 6.532395 4.530777 44 H 2.972311 5.153516 2.540639 3.533884 2.451021 45 H 4.130951 4.682948 3.704676 2.395969 3.255693 46 H 4.353309 7.438581 6.392971 2.552152 3.054041 47 H 4.500930 8.579364 6.691772 3.836273 2.508405 48 H 3.199533 7.594384 5.775809 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844516 10.137683 7.346910 5.421277 42 H 10.993848 12.213996 13.900785 11.565366 9.465188 43 H 9.610824 11.099771 13.062889 11.484736 9.181678 44 H 5.522408 6.720060 8.685350 7.982325 5.776427 45 H 4.826694 5.504151 7.207116 6.317734 4.271513 46 H 5.799773 6.801714 8.358186 6.287590 3.971238 47 H 5.429602 6.936227 8.818146 7.500442 5.133900 48 H 6.718159 8.072204 9.856829 7.990612 5.625318 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371169 6.436792 6.187902 4.651743 4.332315 47 H 4.719872 6.816329 6.074715 4.766471 4.906617 48 H 3.315581 5.103890 4.705187 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841053700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442522896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000004 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2834 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 0.000005893 0.000002334 2 9 0.000002936 0.000004411 0.000002088 3 9 -0.000002934 -0.000002563 -0.000001307 4 8 -0.000001068 -0.000001374 -0.000000715 5 7 0.000005048 -0.000001328 0.000000152 6 7 0.000004681 -0.000003653 -0.000000780 7 7 0.000007662 -0.000002864 0.000000170 8 7 -0.000001547 0.000001404 0.000000324 9 7 -0.000003646 -0.000007629 -0.000003366 10 6 0.000006465 -0.000005249 -0.000001679 11 6 0.000006612 -0.000001177 0.000000051 12 6 0.000003270 0.000000610 0.000000629 13 6 0.000000169 0.000000694 0.000000381 14 6 -0.000001180 0.000003304 0.000001129 15 6 -0.000004208 0.000003472 0.000000888 16 6 -0.000000784 0.000003202 0.000001239 17 6 -0.000000330 0.000004191 0.000001621 18 6 -0.000001071 0.000001828 0.000000453 19 6 -0.000003525 -0.000005866 -0.000002957 20 6 -0.000001632 -0.000000236 -0.000000256 21 6 -0.000000893 0.000000007 -0.000000020 22 6 -0.000001231 -0.000001964 -0.000000932 23 6 -0.000002561 -0.000004135 -0.000001841 24 6 -0.000003524 -0.000004317 -0.000001879 25 6 -0.000002921 -0.000002403 -0.000001291 26 6 0.000000240 0.000000769 0.000000405 27 6 -0.000001265 -0.000000960 -0.000000617 28 6 -0.000001449 -0.000000834 -0.000000462 29 6 -0.000000096 0.000000950 0.000000388 30 6 0.000001393 0.000002802 0.000001142 31 6 0.000001340 0.000002810 0.000001207 32 1 0.000006798 -0.000006918 -0.000001923 33 1 0.000007027 0.000000944 0.000001159 34 1 -0.000001406 -0.000001228 -0.000000605 35 1 -0.000000142 0.000004922 0.000001893 36 1 0.000000156 0.000005073 0.000002000 37 1 0.000000196 0.000001657 0.000000676 38 1 -0.000000781 -0.000001685 -0.000000756 39 1 -0.000004581 -0.000005949 -0.000002873 40 1 -0.000003614 -0.000002559 -0.000001428 41 1 -0.000002432 -0.000002376 -0.000001210 42 1 -0.000000262 0.000001008 0.000000369 43 1 0.000002463 0.000004230 0.000001953 44 1 0.000004168 0.000002433 0.000001407 45 1 0.000003227 0.000000069 0.000000420 46 1 -0.000005235 0.000001804 0.000000108 47 1 -0.000005193 0.000005188 0.000001434 48 1 -0.000004419 0.000003592 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007662 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000065 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 3.68D-11 DEPred=-1.28D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.08369141D-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= 2.32587042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13900 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90080 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24849 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09876 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00001 -0.00001 3.13285 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12113 -0.00000 0.00000 -0.00001 -0.00001 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24524 D6 -0.84944 -0.00000 0.00000 -0.00002 -0.00002 -0.84946 D7 -2.93282 0.00000 0.00000 -0.00002 -0.00002 -2.93284 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07601 D10 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00002 0.00002 -1.34610 D15 2.79844 0.00000 0.00000 0.00002 0.00002 2.79846 D16 0.75155 0.00000 0.00000 0.00002 0.00002 0.75157 D17 1.70919 0.00000 0.00000 0.00002 0.00002 1.70921 D18 -0.42943 0.00000 0.00000 0.00002 0.00002 -0.42941 D19 -2.47632 0.00000 0.00000 0.00002 0.00002 -2.47630 D20 -0.00290 0.00000 0.00000 0.00001 0.00001 -0.00289 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00586 0.00000 0.00000 0.00001 0.00001 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 0.00000 0.00000 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.270049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902705 8.103381 6.707347 2 9 0 -1.696989 11.031358 3.033335 3 9 0 2.321658 9.168292 -0.073691 4 8 0 1.177098 8.315064 4.493219 5 7 0 1.079523 11.286933 4.980475 6 7 0 2.365801 11.070312 5.323332 7 7 0 2.157553 13.025834 4.211452 8 7 0 -0.480711 7.326363 6.511800 9 7 0 3.577555 4.015369 12.028186 10 6 0 2.968110 12.140413 4.841953 11 6 0 0.976268 12.449058 4.316302 12 6 0 0.046952 10.313908 5.241103 13 6 0 0.063434 9.133604 4.239868 14 6 0 -1.258360 8.319591 4.396131 15 6 0 -1.263104 7.089977 3.487258 16 6 0 -1.428193 7.895640 5.824561 17 6 0 -2.170600 7.374838 8.072472 18 6 0 -0.877315 7.027766 7.795505 19 6 0 2.820992 4.525345 11.312763 20 6 0 0.069017 6.385151 8.712404 21 6 0 -0.209811 6.269693 10.078387 22 6 0 0.686024 5.658875 10.933816 23 6 0 1.889910 5.153206 10.432347 24 6 0 2.181818 5.265617 9.070286 25 6 0 1.276038 5.876180 8.223201 26 6 0 0.193139 9.629452 2.812231 27 6 0 1.221559 9.170864 1.995436 28 6 0 1.318236 9.627100 0.694050 29 6 0 0.425098 10.532927 0.153632 30 6 0 -0.603145 11.000382 0.960321 31 6 0 -0.697117 10.542563 2.259215 32 1 0 4.028973 12.289645 4.956856 33 1 0 0.036029 12.825317 3.949112 34 1 0 0.990439 7.853024 5.328548 35 1 0 -2.085188 8.975616 4.125588 36 1 0 -2.727400 7.232284 8.982233 37 1 0 -1.128386 6.670637 10.482267 38 1 0 0.463810 5.576326 11.987630 39 1 0 3.111416 4.873769 8.683890 40 1 0 1.495508 5.957955 7.169264 41 1 0 1.937446 8.463512 2.382115 42 1 0 0.535736 10.864255 -0.867922 43 1 0 -1.327364 11.713842 0.596312 44 1 0 -0.907508 10.831616 5.209948 45 1 0 0.199436 9.921283 6.243553 46 1 0 -0.412966 6.452165 3.721815 47 1 0 -2.178863 6.518893 3.627759 48 1 0 -1.198210 7.387819 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850275 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646716 4.215435 4.784839 0.000000 5 N 5.382865 3.400837 5.619264 3.013129 0.000000 6 N 6.202849 4.663890 5.722542 3.113438 1.348698 7 N 7.487740 4.497042 5.768017 4.819963 2.185708 8 N 2.551088 5.225518 7.390174 2.792943 4.523870 9 N 9.328286 12.567906 13.213074 9.001405 10.430054 10 C 7.365039 5.124866 5.780568 4.238236 2.077108 11 C 6.296700 3.286667 5.643185 4.142649 1.342506 12 C 3.966962 2.903498 5.893535 2.414941 1.442534 13 C 3.993469 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066479 5.789311 2.437396 3.822601 15 C 3.752899 3.991089 5.463540 2.909877 5.033094 16 C 1.731085 4.206652 7.104252 2.955661 4.301394 17 C 1.711817 6.243985 9.474008 4.990206 5.952162 18 C 2.538354 6.275260 8.760110 4.096687 5.467551 19 C 8.171469 11.458154 12.306813 7.973114 9.426010 20 C 3.975387 7.547042 9.487662 4.770108 6.243067 21 C 4.688070 8.632375 10.857020 6.107467 7.267997 22 C 6.059507 9.846824 11.668613 6.984110 8.201961 23 C 6.748948 10.107615 11.255405 6.765994 8.246346 24 C 6.284008 9.205090 9.942975 5.590897 7.361919 25 C 4.971934 7.896167 8.987198 4.457657 6.311112 26 C 5.204332 2.363644 3.615496 2.349790 2.869530 27 C 6.352258 3.613391 2.343398 2.640698 3.661745 28 C 7.503187 4.066421 1.344167 4.021821 4.602767 29 C 7.741327 3.611699 2.347519 4.931170 4.929017 30 C 6.834391 2.344108 3.602805 4.781377 4.367507 31 C 5.531736 1.355701 4.055130 3.669497 3.334035 32 H 8.284756 6.170077 6.161508 4.913801 3.115324 33 H 6.208116 2.657120 5.897531 4.684066 2.125844 34 H 4.137673 4.753113 5.717190 0.972675 3.452654 35 H 2.845103 2.360040 6.090268 3.348731 4.011037 36 H 2.442262 7.133309 10.547553 6.047212 6.851782 37 H 4.410326 8.650189 11.382852 6.624809 7.513638 38 H 6.752838 10.705411 12.721214 8.010971 9.060373 39 H 7.106811 9.641859 9.785800 5.757241 7.679359 40 H 4.915332 7.282675 7.965500 3.580302 5.775971 41 H 6.501107 4.497448 2.583663 2.248761 3.931821 42 H 8.765273 4.498088 2.587781 5.970892 5.888812 43 H 7.270617 2.557633 4.499343 5.745425 5.019586 44 H 3.696794 2.323967 6.411786 3.345492 2.051405 45 H 3.625349 3.890269 6.706593 2.568937 2.057892 46 H 4.223591 4.805385 5.409378 2.567831 5.214089 47 H 3.538137 4.576886 6.401151 3.903552 5.931367 48 H 4.648443 3.724713 4.678646 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688498 0.000000 9 N 9.807938 12.012752 7.606754 0.000000 10 C 1.318946 1.355915 6.152873 10.864148 0.000000 11 C 2.201330 1.318749 5.760643 11.720365 2.083028 12 C 2.440485 3.587388 3.289154 9.909654 3.468228 13 C 3.197754 4.419909 2.953624 9.960084 4.223808 14 C 4.643352 5.818186 2.463188 10.008030 5.714936 15 C 5.690623 6.889104 3.133029 10.287499 6.726462 16 C 4.972341 6.463636 1.301575 8.865606 6.189596 17 C 6.464769 8.097786 2.300819 7.744352 7.717079 18 C 5.742093 7.617918 1.376355 6.843682 7.046271 19 C 8.883529 11.096265 6.464998 1.159436 9.994113 20 C 6.221878 8.289706 2.455756 5.377742 7.517192 21 C 7.231201 9.255851 3.729675 4.819526 8.484384 22 C 7.973885 10.081055 4.867855 3.501386 9.183086 23 C 7.832027 10.037401 5.070812 2.586411 9.013106 24 C 6.911440 9.155863 4.228662 3.501481 8.109246 25 C 6.047795 8.245529 2.849226 4.820530 7.316868 26 C 3.619692 4.165592 4.409660 11.309554 4.257366 27 C 3.999010 4.543963 5.166958 11.523276 4.468929 28 C 4.960897 4.962656 6.509672 12.847517 5.122883 29 C 5.548054 5.067730 7.178360 13.907609 5.570573 30 C 5.277821 4.721626 6.658252 13.739224 5.396351 31 C 4.364493 4.257582 5.336221 12.502394 4.759995 32 H 2.094568 2.144718 6.883986 10.893627 1.077452 33 H 3.224339 2.147066 6.088751 12.467117 3.140598 34 H 3.498941 5.419227 1.960036 8.142844 4.746542 35 H 5.062968 5.866216 3.314875 10.914292 6.005410 36 H 7.352464 8.954794 3.340584 7.705766 8.583151 37 H 7.627653 9.513623 4.076035 5.620159 8.860748 38 H 8.843886 10.901049 5.825758 3.483337 10.020951 39 H 7.088473 9.347124 4.861746 3.484027 8.221018 40 H 5.504641 7.690375 2.492035 5.631845 6.768140 41 H 3.953436 4.920336 4.918831 10.748145 4.542321 42 H 6.459352 5.753499 8.246827 14.915412 6.336221 43 H 6.033102 5.189914 7.413487 14.629164 6.054629 44 H 3.283959 3.899510 3.763479 10.633220 4.107163 45 H 2.619201 4.195461 2.695954 8.930481 3.815046 46 H 5.622605 7.075339 2.924522 9.531948 6.711375 47 H 6.651643 7.841267 3.442879 10.486712 7.717972 48 H 5.879058 6.795460 4.132732 11.228120 6.760455 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439672 1.547857 0.000000 14 C 4.696002 2.528858 1.560184 0.000000 15 C 5.867014 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892145 2.503749 1.499663 2.477767 17 C 7.054027 4.644602 4.772109 3.903873 4.682828 18 C 6.703061 4.263564 4.238175 3.656467 4.325933 19 C 10.730271 8.835600 8.880655 8.881285 9.192155 20 C 7.544520 5.242667 5.249534 4.912657 5.438150 21 C 8.531878 6.310382 6.508837 6.131033 6.724973 22 C 9.485902 7.381378 7.567715 7.321296 7.829328 23 C 9.564005 7.548401 7.584614 7.508228 7.869360 24 C 8.698019 6.686220 6.540781 6.558148 6.809257 25 C 7.652218 5.486073 5.286602 5.199990 5.509056 26 C 3.290243 2.527700 1.516850 2.516212 3.004203 27 C 4.024070 3.636014 2.525889 3.554996 3.567797 28 C 4.604465 4.771117 3.793533 4.696151 4.571906 29 C 4.615535 5.106204 4.334308 5.072641 5.081043 30 C 3.981936 4.383943 3.832050 4.406896 4.702364 31 C 3.265968 3.081813 2.546878 3.134167 3.707935 32 H 3.123257 4.454303 5.118609 6.635633 7.563223 33 H 1.077241 2.824275 3.703246 4.709229 5.898744 34 H 4.706205 2.636999 1.919492 2.478746 3.008496 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918510 5.584756 5.821838 4.936866 5.688511 37 H 8.708549 6.490350 6.815731 6.306900 7.008861 38 H 10.312436 8.254338 8.534773 8.253619 8.805095 39 H 9.001094 7.130137 6.869187 7.025206 7.145138 40 H 7.109389 4.979001 4.551587 4.566331 4.737993 41 H 4.533158 3.895093 2.722534 3.780231 3.653965 42 H 5.438920 6.153208 5.413662 6.115910 6.037268 43 H 4.436844 5.042086 4.676264 5.095520 5.453607 44 H 2.638812 1.086272 2.183353 2.663770 4.134486 45 H 3.272218 1.087342 2.157241 2.846675 4.213369 46 H 6.184343 4.175263 2.772264 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014919 2.496354 3.708396 1.398923 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195421 4.257280 1.426975 2.791333 24 C 5.521226 4.938420 3.753469 2.446477 2.417718 25 C 4.140599 3.761384 2.479113 3.709048 1.398310 26 C 3.835225 6.191985 5.722557 10.257513 6.734459 27 C 4.827999 7.187685 6.529850 10.533357 7.362486 28 C 6.071488 8.466745 7.874494 11.876164 8.738695 29 C 6.522990 8.911745 8.507683 12.897968 9.517532 30 C 5.829319 8.135365 7.910537 12.681635 9.046930 31 C 4.500262 6.782299 6.560242 11.425880 7.714576 32 H 7.059805 8.502769 7.734142 10.106489 8.040425 33 H 5.473844 7.181854 7.017160 11.439795 8.010354 34 H 2.469337 4.213068 3.202411 7.087680 3.801861 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825426 2.718312 2.721996 4.570513 2.155850 38 H 6.851446 5.050072 4.634566 2.667642 3.396640 39 H 6.157558 5.876128 4.619406 2.667718 3.397246 40 H 3.756444 4.032826 2.677118 4.580160 2.144447 41 H 4.847725 7.102212 6.268097 9.800321 6.919767 42 H 7.580173 9.971506 9.579684 13.920247 10.585974 43 H 6.474829 8.685100 8.601757 13.554544 9.808964 44 H 3.044474 4.662484 4.599489 9.534942 5.743853 45 H 2.632102 3.930191 3.455487 7.854018 4.314680 46 H 2.745149 4.782136 4.140277 8.473112 5.014258 47 H 2.699050 4.526387 4.395803 9.382541 5.560977 48 H 3.427901 5.713547 5.374895 10.150517 6.474990 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397517 0.000000 25 C 2.409214 2.782584 2.404133 1.382309 0.000000 26 C 8.015445 9.053649 8.998998 7.884234 6.673703 27 C 8.706302 9.618498 9.368549 8.137969 7.045776 28 C 10.083297 10.999969 10.732053 9.483124 8.411854 29 C 10.820306 11.833717 11.693547 10.504158 9.355604 30 C 10.279749 11.387022 11.407193 10.315768 9.085053 31 C 8.923807 10.050482 10.126102 9.084333 7.825445 32 H 8.968677 9.532391 9.245828 8.346811 7.705854 33 H 8.978009 10.028284 10.214229 9.379760 8.252027 34 H 5.148641 6.027105 5.843528 4.702623 3.516887 35 H 6.802564 8.064265 8.377793 7.511423 6.139607 36 H 2.909707 4.235064 5.267347 5.289231 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079646 41 H 8.285901 9.086454 8.704402 7.417404 6.422619 42 H 11.894853 12.899597 12.733654 11.524857 10.396031 43 H 10.990788 12.148265 12.253177 11.211699 9.951152 44 H 6.708175 7.877770 8.206298 7.444897 6.197089 45 H 5.311077 6.356372 6.567971 5.796161 4.630436 46 H 6.362435 7.338260 7.212612 6.061926 4.842207 47 H 6.749064 7.894662 8.045024 7.085714 5.785110 48 H 7.780557 8.868233 8.852736 7.736836 6.467291 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390020 2.373280 2.710990 2.385988 1.380418 32 H 5.137088 5.135988 5.710407 6.256591 6.252280 33 H 3.395694 4.310146 4.740050 4.451078 3.559747 34 H 3.181703 3.591623 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234976 8.256373 9.528709 9.938646 9.113841 37 H 8.326491 9.154215 10.513602 11.136035 10.473300 38 H 10.034393 10.646070 12.028457 12.830156 12.335328 39 H 8.099954 8.171414 9.468221 10.583369 10.535031 40 H 5.844638 6.096419 7.444626 8.443651 8.269304 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433324 5.668796 6.124718 5.451709 46 H 3.360038 3.611561 4.716421 5.485152 5.324311 47 H 3.995879 4.610889 5.522436 5.912921 5.448105 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715373 0.000000 33 H 2.933295 4.152841 0.000000 34 H 4.416138 5.390217 5.247612 0.000000 35 H 2.804534 7.004053 4.398966 3.488096 0.000000 36 H 7.763952 9.350354 8.015664 5.249482 5.199869 37 H 9.099251 9.418160 9.050859 5.696338 6.829038 38 H 10.984230 10.354265 10.832757 7.057199 8.936681 39 H 9.376386 8.350324 9.752089 4.963147 8.037909 40 H 7.066457 7.169622 7.723996 2.689724 5.584947 41 H 3.358345 5.063899 5.009612 3.154519 4.414016 42 H 3.376745 6.939920 5.224872 6.904384 5.947381 43 H 2.129402 6.930818 3.786223 6.532395 4.530779 44 H 2.972312 5.153517 2.540632 3.533876 2.451021 45 H 4.130950 4.682956 3.704669 2.395958 3.255698 46 H 4.353308 7.438569 6.392990 2.552165 3.054041 47 H 4.500933 8.579353 6.691785 3.836283 2.508405 48 H 3.199534 7.594364 5.775832 3.651996 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263271 0.000000 38 H 4.685983 2.449229 0.000000 39 H 6.304235 4.943563 4.291631 0.000000 40 H 4.769038 4.285874 4.942337 2.465910 0.000000 41 H 8.175468 8.844557 10.137720 7.346893 5.421247 42 H 10.993854 12.214030 13.900813 11.565344 9.465163 43 H 9.610834 11.099802 13.062906 11.484698 9.181641 44 H 5.522439 6.720110 8.685364 7.982228 5.776329 45 H 4.826744 5.504226 7.207147 6.317616 4.271383 46 H 5.799758 6.801711 8.358202 6.287671 3.971325 47 H 5.429568 6.936195 8.818140 7.500530 5.133995 48 H 6.718142 8.072199 9.856839 7.990674 5.625378 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246961 4.715956 0.000000 45 H 4.478446 7.181600 6.118473 1.767023 0.000000 46 H 3.371164 6.436789 6.187902 4.651742 4.332318 47 H 4.719870 6.816331 6.074719 4.766471 4.906622 48 H 3.315581 5.103891 4.705188 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704167 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841669787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443138984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000005 -0.000022 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2550 453. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000240 0.000005875 0.000002295 2 9 0.000003032 0.000004408 0.000002018 3 9 -0.000002849 -0.000002586 -0.000001386 4 8 -0.000001230 -0.000001411 -0.000000579 5 7 0.000004716 -0.000001293 -0.000000117 6 7 0.000004850 -0.000004060 -0.000001123 7 7 0.000007561 -0.000003649 -0.000001061 8 7 -0.000001395 0.000001240 0.000000350 9 7 -0.000003699 -0.000007652 -0.000003393 10 6 0.000006407 -0.000004451 -0.000000559 11 6 0.000006691 -0.000000641 0.000000827 12 6 0.000003221 0.000000567 0.000000573 13 6 0.000000405 0.000000914 0.000000256 14 6 -0.000001197 0.000003202 0.000001182 15 6 -0.000004190 0.000003492 0.000000867 16 6 -0.000001184 0.000003416 0.000001035 17 6 -0.000000153 0.000004251 0.000001642 18 6 -0.000001196 0.000001718 0.000000738 19 6 -0.000003159 -0.000006053 -0.000002672 20 6 -0.000001691 -0.000000164 -0.000000273 21 6 -0.000000810 0.000000035 -0.000000107 22 6 -0.000001449 -0.000001801 -0.000000884 23 6 -0.000002815 -0.000004021 -0.000001852 24 6 -0.000003538 -0.000004318 -0.000002235 25 6 -0.000002994 -0.000002429 -0.000001281 26 6 -0.000000021 0.000000973 0.000000226 27 6 -0.000001493 -0.000000882 -0.000000362 28 6 -0.000001418 -0.000000850 -0.000000547 29 6 -0.000000186 0.000001066 0.000000360 30 6 0.000001316 0.000002737 0.000001403 31 6 0.000001656 0.000002431 0.000001201 32 1 0.000006810 -0.000006946 -0.000001934 33 1 0.000007138 0.000000820 0.000001185 34 1 -0.000001329 -0.000001204 -0.000000695 35 1 -0.000000102 0.000004867 0.000001924 36 1 0.000000181 0.000005038 0.000002005 37 1 0.000000219 0.000001740 0.000000684 38 1 -0.000000737 -0.000001656 -0.000000753 39 1 -0.000004538 -0.000006041 -0.000002881 40 1 -0.000003628 -0.000002612 -0.000001448 41 1 -0.000002381 -0.000002384 -0.000001200 42 1 -0.000000240 0.000001000 0.000000344 43 1 0.000002446 0.000004241 0.000001917 44 1 0.000004291 0.000002397 0.000001473 45 1 0.000003282 0.000000108 0.000000396 46 1 -0.000005258 0.000001804 0.000000092 47 1 -0.000005178 0.000005195 0.000001433 48 1 -0.000004403 0.000003566 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007652 RMS 0.000002885 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 0.000000079 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= 1.12D-10 DEPred=-4.27D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.61111101D-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: 0.45453 0.54547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 -0.00000 0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 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2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 -0.00000 0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 -0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13900 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 0.00000 1.87789 A17 1.88573 -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 0.000181 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.385325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103408 6.707357 2 9 0 -1.696998 11.031345 3.033321 3 9 0 2.321676 9.168297 -0.073680 4 8 0 1.177104 8.315079 4.493229 5 7 0 1.079506 11.286947 4.980478 6 7 0 2.365780 11.070340 5.323356 7 7 0 2.157532 13.025848 4.211450 8 7 0 -0.480710 7.326357 6.511798 9 7 0 3.577544 4.015326 12.028168 10 6 0 2.968087 12.140442 4.841977 11 6 0 0.976250 12.449064 4.316291 12 6 0 0.046939 10.313917 5.241100 13 6 0 0.063434 9.133610 4.239869 14 6 0 -1.258354 8.319587 4.396130 15 6 0 -1.263085 7.089969 3.487263 16 6 0 -1.428189 7.895642 5.824561 17 6 0 -2.170587 7.374866 8.072481 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820985 4.525312 11.312749 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209786 6.269730 10.078393 22 6 0 0.686046 5.658901 10.933819 23 6 0 1.889906 5.153185 10.432337 24 6 0 2.181793 5.265559 9.070269 25 6 0 1.276017 5.876133 8.223187 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221569 9.170869 1.995443 28 6 0 1.318247 9.627101 0.694055 29 6 0 0.425104 10.532919 0.153629 30 6 0 -0.603146 11.000368 0.960312 31 6 0 -0.697120 10.542554 2.259208 32 1 0 4.028947 12.289684 4.956894 33 1 0 0.036014 12.825310 3.949082 34 1 0 0.990442 7.853035 5.328555 35 1 0 -2.085187 8.975606 4.125581 36 1 0 -2.727383 7.232322 8.982247 37 1 0 -1.128340 6.670714 10.482281 38 1 0 0.463849 5.576382 11.987638 39 1 0 3.111372 4.873673 8.683864 40 1 0 1.495468 5.957879 7.169245 41 1 0 1.937460 8.463525 2.382127 42 1 0 0.535744 10.864243 -0.867926 43 1 0 -1.327370 11.713821 0.596297 44 1 0 -0.907524 10.831619 5.209939 45 1 0 0.199419 9.921296 6.243553 46 1 0 -0.412944 6.452164 3.721827 47 1 0 -2.178841 6.518880 3.627761 48 1 0 -1.198187 7.387807 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382836 3.400842 5.619268 3.013127 0.000000 6 N 6.202818 4.663899 5.722562 3.113443 1.348698 7 N 7.487712 4.497047 5.768013 4.819956 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523879 9 N 9.328286 12.567919 13.213063 9.001405 10.430082 10 C 7.365008 5.124876 5.780586 4.238237 2.077108 11 C 6.296675 3.286670 5.643177 4.142642 1.342506 12 C 3.966936 2.903499 5.893536 2.414940 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752915 3.991089 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301390 17 C 1.711817 6.243978 9.474005 4.990199 5.952140 18 C 2.538353 6.275260 8.760106 4.096683 5.467547 19 C 8.171468 11.458166 12.306803 7.973113 9.426034 20 C 3.975386 7.547047 9.487656 4.770105 6.243073 21 C 4.688071 8.632370 10.857006 6.107452 7.267976 22 C 6.059508 9.846822 11.668598 6.984097 8.201950 23 C 6.748947 10.107625 11.255396 6.765993 8.246366 24 C 6.284006 9.205110 9.942974 5.590909 7.361966 25 C 4.971932 7.896185 8.987200 4.457671 6.311156 26 C 5.204325 2.363644 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741323 3.611699 2.347519 4.931170 4.929023 30 C 6.834384 2.344107 3.602805 4.781377 4.367513 31 C 5.531727 1.355701 4.055130 3.669497 3.334041 32 H 8.284723 6.170089 6.161534 4.913804 3.115324 33 H 6.208094 2.657115 5.897509 4.684054 2.125844 34 H 4.137665 4.753114 5.717189 0.972676 3.452657 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133301 10.547550 6.047203 6.851755 37 H 4.410328 8.650172 11.382832 6.624783 7.513590 38 H 6.752839 10.705404 12.721194 8.010953 9.060347 39 H 7.106809 9.641887 9.785806 5.757264 7.679429 40 H 4.915328 7.282703 7.965511 3.580336 5.776044 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888818 43 H 7.270609 2.557632 4.499343 5.745425 5.019592 44 H 3.696767 2.323967 6.411786 3.345492 2.051405 45 H 3.625317 3.890269 6.706595 2.568936 2.057891 46 H 4.223605 4.805386 5.409381 2.567833 5.214090 47 H 3.538163 4.576885 6.401151 3.903553 5.931368 48 H 4.648457 3.724714 4.678645 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688506 0.000000 9 N 9.807961 12.012785 7.606753 0.000000 10 C 1.318946 1.355915 6.152879 10.864175 0.000000 11 C 2.201330 1.318749 5.760652 11.720397 2.083028 12 C 2.440485 3.587388 3.289164 9.909677 3.468228 13 C 3.197760 4.419906 2.953627 9.960090 4.223812 14 C 4.643355 5.818185 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133018 10.287477 6.726467 16 C 4.972336 6.463632 1.301575 8.865605 6.189592 17 C 6.464739 8.097764 2.300820 7.744351 7.717050 18 C 5.742082 7.617914 1.376355 6.843681 7.046261 19 C 8.883549 11.096293 6.464996 1.159436 9.994136 20 C 6.221877 8.289711 2.455755 5.377741 7.517192 21 C 7.231167 9.255827 3.729673 4.819526 8.484350 22 C 7.973862 10.081042 4.867853 3.501386 9.183062 23 C 7.832041 10.037423 5.070810 2.586411 9.013122 24 C 6.911490 9.155915 4.228662 3.501481 8.109299 25 C 6.047843 8.245576 2.849226 4.820530 7.316916 26 C 3.619706 4.165591 4.409662 11.309557 4.257378 27 C 3.999027 4.543960 5.166957 11.523273 4.468942 28 C 4.960917 4.962655 6.509670 12.847512 5.122901 29 C 5.548074 5.067733 7.178360 13.907608 5.570592 30 C 5.277838 4.721632 6.658254 13.739229 5.396368 31 C 4.364507 4.257586 5.336223 12.502401 4.760009 32 H 2.094568 2.144718 6.883992 10.893653 1.077452 33 H 3.224338 2.147066 6.088760 12.467152 3.140598 34 H 3.498948 5.419226 1.960036 8.142844 4.746546 35 H 5.062972 5.866217 3.314875 10.914292 6.005414 36 H 7.352427 8.954766 3.340584 7.705765 8.583115 37 H 7.627588 9.513570 4.076031 5.620160 8.860682 38 H 8.843844 10.901018 5.825756 3.483337 10.020907 39 H 7.088555 9.347205 4.861747 3.484027 8.221105 40 H 5.504726 7.690452 2.492037 5.631846 6.768225 41 H 3.953451 4.920329 4.918829 10.748137 4.542331 42 H 6.459372 5.753503 8.246826 14.915410 6.336242 43 H 6.033118 5.189922 7.413489 14.629171 6.054647 44 H 3.283957 3.899512 3.763491 10.633246 4.107162 45 H 2.619196 4.195461 2.695967 8.930508 3.815043 46 H 5.622611 7.075337 2.924507 9.531918 6.711380 47 H 6.651648 7.841266 3.442868 10.486686 7.717976 48 H 5.879066 6.795459 4.132722 11.228097 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867011 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054009 4.644584 4.772101 3.903873 4.682836 18 C 6.703060 4.263563 4.238172 3.656466 4.325929 19 C 10.730299 8.835621 8.880660 8.881281 9.192134 20 C 7.544529 5.242675 5.249535 4.912655 5.438139 21 C 8.531862 6.310369 6.508826 6.131029 6.724970 22 C 9.485895 7.381373 7.567708 7.321292 7.829320 23 C 9.564028 7.548418 7.584618 7.508224 7.869341 24 C 8.698068 6.686259 6.540796 6.558146 6.809230 25 C 7.652263 5.486110 5.286618 5.199988 5.509030 26 C 3.290238 2.527701 1.516850 2.516212 3.004204 27 C 4.024062 3.636015 2.525889 3.554996 3.567798 28 C 4.604458 4.771118 3.793533 4.696151 4.571907 29 C 4.615531 5.106205 4.334308 5.072640 5.081043 30 C 3.981935 4.383945 3.832050 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077240 2.824274 3.703237 4.709224 5.898735 34 H 4.706205 2.637004 1.919493 2.478745 3.008490 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918487 5.584735 5.821830 4.936867 5.688522 37 H 8.708506 6.490315 6.815709 6.306895 7.008866 38 H 10.312414 8.254322 8.534760 8.253615 8.805091 39 H 9.001166 7.130191 6.869212 7.025204 7.145103 40 H 7.109459 4.979060 4.551618 4.566330 4.737957 41 H 4.533148 3.895093 2.722534 3.780232 3.653966 42 H 5.438916 6.153210 5.413662 6.115909 6.037268 43 H 4.436846 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218306 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827999 7.187680 6.529847 10.533353 7.362482 28 C 6.071488 8.466741 7.874491 11.876159 8.738691 29 C 6.522990 8.911741 8.507680 12.897966 9.517530 30 C 5.829317 8.135360 7.910535 12.681639 9.046930 31 C 4.500261 6.782293 6.560241 11.425886 7.714577 32 H 7.059801 8.502738 7.734130 10.106509 8.040421 33 H 5.473842 7.181842 7.017163 11.439826 8.010367 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800314 6.919761 42 H 7.580172 9.971503 9.579681 13.920245 10.585972 43 H 6.474828 8.685095 8.601756 13.554551 9.808965 44 H 3.044472 4.662469 4.599491 9.534966 5.743864 45 H 2.632097 3.930167 3.455485 7.854043 4.314690 46 H 2.745149 4.782141 4.140270 8.473084 5.014242 47 H 2.699052 4.526402 4.395801 9.382516 5.560966 48 H 3.427902 5.713554 5.374891 10.150495 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053641 8.998999 7.884246 6.673715 27 C 8.706289 9.618486 9.368545 8.137975 7.045783 28 C 10.083285 10.999957 10.732048 9.483128 8.411860 29 C 10.820295 11.833707 11.693545 10.504165 9.355612 30 C 10.279740 11.387015 11.407195 10.315780 9.085064 31 C 8.923798 10.050477 10.126106 9.084347 7.825459 32 H 8.968637 9.532360 9.245841 8.346865 7.705902 33 H 8.978001 10.028285 10.214255 9.379806 8.252069 34 H 5.148627 6.027093 5.843527 4.702634 3.516900 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086439 8.704394 7.417407 6.422623 42 H 11.894842 12.899587 12.733651 11.524862 10.396037 43 H 10.990780 12.148261 12.253182 11.211712 9.951164 44 H 6.708167 7.877771 8.206318 7.444934 6.197125 45 H 5.311062 6.356367 6.567993 5.796207 4.630481 46 H 6.362427 7.338247 7.212586 6.061891 4.842173 47 H 6.749067 7.894657 8.045003 7.085677 5.785076 48 H 7.780552 8.868223 8.852716 7.736809 6.467266 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137102 5.136007 5.710432 6.256617 6.252302 33 H 3.395677 4.310126 4.740028 4.451057 3.559731 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234970 8.256368 9.528705 9.938642 9.113835 37 H 8.326471 9.154194 10.513581 11.136016 10.473282 38 H 10.034379 10.646053 12.028439 12.830141 12.335316 39 H 8.099974 8.171427 9.468232 10.583383 10.535050 40 H 5.844662 6.096437 7.444641 8.443668 8.269324 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038784 3.795159 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715390 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390222 5.247609 0.000000 35 H 2.804533 7.004058 4.398963 3.488095 0.000000 36 H 7.763946 9.350314 8.015649 5.249474 5.199871 37 H 9.099232 9.418086 9.050827 5.696316 6.829035 38 H 10.984219 10.354212 10.832746 7.057183 8.936680 39 H 9.376408 8.350417 9.752155 4.963168 8.037911 40 H 7.066480 7.169711 7.724057 2.689759 5.584948 41 H 3.358345 5.063915 5.009592 3.154517 4.414016 42 H 3.376744 6.939948 5.224852 6.904383 5.947381 43 H 2.129402 6.930840 3.786211 6.532395 4.530778 44 H 2.972312 5.153517 2.540636 3.533880 2.451021 45 H 4.130950 4.682952 3.704672 2.395963 3.255696 46 H 4.353309 7.438576 6.392980 2.552157 3.054041 47 H 4.500932 8.579359 6.691778 3.836278 2.508405 48 H 3.199534 7.594374 5.775820 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844535 10.137700 7.346903 5.421265 42 H 10.993851 12.214011 13.900797 11.565357 9.465178 43 H 9.610828 11.099784 13.062896 11.484719 9.181662 44 H 5.522421 6.720081 8.685355 7.982280 5.776382 45 H 4.826717 5.504184 7.207129 6.317680 4.271454 46 H 5.799766 6.801712 8.358193 6.287626 3.971277 47 H 5.429587 6.936213 8.818143 7.500482 5.133943 48 H 6.718152 8.072202 9.856833 7.990640 5.625345 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371167 6.436791 6.187903 4.651742 4.332316 47 H 4.719871 6.816330 6.074717 4.766471 4.906620 48 H 3.315580 5.103891 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841395904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442865096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2426 2355. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2805 858. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000130 0.000005888 0.000002340 2 9 0.000002955 0.000004407 0.000002074 3 9 -0.000002925 -0.000002561 -0.000001318 4 8 -0.000001112 -0.000001379 -0.000000677 5 7 0.000004978 -0.000001365 0.000000099 6 7 0.000004706 -0.000003816 -0.000000993 7 7 0.000007700 -0.000003182 -0.000000359 8 7 -0.000001477 0.000001340 0.000000306 9 7 -0.000003729 -0.000007590 -0.000003436 10 6 0.000006409 -0.000004903 -0.000001166 11 6 0.000006620 -0.000000974 0.000000372 12 6 0.000003289 0.000000625 0.000000611 13 6 0.000000233 0.000000724 0.000000352 14 6 -0.000001187 0.000003280 0.000001147 15 6 -0.000004211 0.000003491 0.000000884 16 6 -0.000000902 0.000003259 0.000001212 17 6 -0.000000317 0.000004223 0.000001618 18 6 -0.000001104 0.000001815 0.000000518 19 6 -0.000003188 -0.000006075 -0.000002657 20 6 -0.000001630 -0.000000227 -0.000000240 21 6 -0.000000898 0.000000038 -0.000000076 22 6 -0.000001406 -0.000001865 -0.000000888 23 6 -0.000002697 -0.000004060 -0.000001925 24 6 -0.000003517 -0.000004301 -0.000002099 25 6 -0.000002967 -0.000002396 -0.000001312 26 6 0.000000180 0.000000807 0.000000370 27 6 -0.000001319 -0.000000943 -0.000000557 28 6 -0.000001410 -0.000000861 -0.000000487 29 6 -0.000000127 0.000000991 0.000000375 30 6 0.000001363 0.000002793 0.000001203 31 6 0.000001406 0.000002719 0.000001208 32 1 0.000006798 -0.000006930 -0.000001930 33 1 0.000007036 0.000000916 0.000001152 34 1 -0.000001388 -0.000001222 -0.000000635 35 1 -0.000000130 0.000004907 0.000001895 36 1 0.000000168 0.000005059 0.000001998 37 1 0.000000218 0.000001680 0.000000678 38 1 -0.000000759 -0.000001683 -0.000000720 39 1 -0.000004548 -0.000005994 -0.000002870 40 1 -0.000003622 -0.000002580 -0.000001421 41 1 -0.000002418 -0.000002374 -0.000001207 42 1 -0.000000254 0.000001005 0.000000359 43 1 0.000002460 0.000004230 0.000001944 44 1 0.000004180 0.000002435 0.000001430 45 1 0.000003242 0.000000078 0.000000408 46 1 -0.000005234 0.000001798 0.000000105 47 1 -0.000005185 0.000005193 0.000001433 48 1 -0.000004412 0.000003583 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007700 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000017 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-10 DEPred=-4.39D-11 R= 4.15D+00 Trust test= 4.15D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.71194915D-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= 2.32587041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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=-1.448577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103399 6.707354 2 9 0 -1.696996 11.031349 3.033325 3 9 0 2.321669 9.168295 -0.073684 4 8 0 1.177101 8.315075 4.493226 5 7 0 1.079512 11.286942 4.980477 6 7 0 2.365787 11.070331 5.323351 7 7 0 2.157541 13.025841 4.211450 8 7 0 -0.480711 7.326360 6.511799 9 7 0 3.577549 4.015341 12.028173 10 6 0 2.968096 12.140432 4.841972 11 6 0 0.976258 12.449061 4.316293 12 6 0 0.046943 10.313915 5.241101 13 6 0 0.063434 9.133608 4.239869 14 6 0 -1.258357 8.319589 4.396130 15 6 0 -1.263092 7.089972 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170592 7.374856 8.072478 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820988 4.525323 11.312753 20 6 0 0.069019 6.385151 8.712403 21 6 0 -0.209794 6.269717 10.078391 22 6 0 0.686038 5.658891 10.933817 23 6 0 1.889908 5.153192 10.432339 24 6 0 2.181802 5.265580 9.070274 25 6 0 1.276024 5.876150 8.223192 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221565 9.170867 1.995441 28 6 0 1.318244 9.627100 0.694053 29 6 0 0.425101 10.532921 0.153630 30 6 0 -0.603146 11.000372 0.960315 31 6 0 -0.697120 10.542557 2.259210 32 1 0 4.028956 12.289670 4.956886 33 1 0 0.036022 12.825311 3.949088 34 1 0 0.990441 7.853032 5.328554 35 1 0 -2.085188 8.975610 4.125584 36 1 0 -2.727389 7.232309 8.982242 37 1 0 -1.128356 6.670686 10.482276 38 1 0 0.463836 5.576361 11.987635 39 1 0 3.111388 4.873707 8.683872 40 1 0 1.495482 5.957907 7.169251 41 1 0 1.937455 8.463521 2.382124 42 1 0 0.535741 10.864246 -0.867925 43 1 0 -1.327368 11.713827 0.596302 44 1 0 -0.907519 10.831619 5.209941 45 1 0 0.199423 9.921293 6.243553 46 1 0 -0.412952 6.452165 3.721823 47 1 0 -2.178848 6.518885 3.627761 48 1 0 -1.198196 7.387812 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382846 3.400841 5.619267 3.013127 0.000000 6 N 6.202828 4.663897 5.722558 3.113442 1.348698 7 N 7.487722 4.497047 5.768013 4.819957 2.185708 8 N 2.551088 5.225522 7.390172 2.792944 4.523876 9 N 9.328286 12.567915 13.213065 9.001404 10.430072 10 C 7.365018 5.124875 5.780583 4.238236 2.077108 11 C 6.296685 3.286670 5.643178 4.142643 1.342506 12 C 3.966945 2.903499 5.893536 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752910 3.991088 5.463540 2.909877 5.033095 16 C 1.731084 4.206652 7.104252 2.955660 4.301392 17 C 1.711817 6.243981 9.474006 4.990201 5.952148 18 C 2.538354 6.275260 8.760107 4.096684 5.467549 19 C 8.171469 11.458162 12.306805 7.973113 9.426026 20 C 3.975386 7.547046 9.487657 4.770106 6.243071 21 C 4.688070 8.632373 10.857010 6.107457 7.267984 22 C 6.059508 9.846824 11.668602 6.984101 8.201954 23 C 6.748948 10.107622 11.255398 6.765993 8.246359 24 C 6.284007 9.205103 9.942973 5.590904 7.361949 25 C 4.971932 7.896179 8.987198 4.457666 6.311140 26 C 5.204327 2.363644 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741325 3.611699 2.347519 4.931170 4.929021 30 C 6.834387 2.344108 3.602805 4.781377 4.367512 31 C 5.531731 1.355701 4.055130 3.669497 3.334040 32 H 8.284734 6.170087 6.161529 4.913803 3.115324 33 H 6.208104 2.657117 5.897512 4.684056 2.125844 34 H 4.137668 4.753114 5.717189 0.972676 3.452656 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133305 10.547551 6.047206 6.851764 37 H 4.410328 8.650179 11.382838 6.624792 7.513608 38 H 6.752839 10.705408 12.721200 8.010959 9.060356 39 H 7.106810 9.641877 9.785802 5.757255 7.679404 40 H 4.915329 7.282693 7.965505 3.580323 5.776018 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970893 5.888817 43 H 7.270613 2.557633 4.499343 5.745425 5.019591 44 H 3.696778 2.323967 6.411786 3.345492 2.051405 45 H 3.625327 3.890269 6.706595 2.568936 2.057891 46 H 4.223600 4.805385 5.409379 2.567832 5.214089 47 H 3.538154 4.576884 6.401150 3.903553 5.931368 48 H 4.648452 3.724713 4.678645 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688503 0.000000 9 N 9.807951 12.012772 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864163 0.000000 11 C 2.201330 1.318749 5.760649 11.720386 2.083028 12 C 2.440485 3.587388 3.289161 9.909670 3.468228 13 C 3.197758 4.419906 2.953626 9.960088 4.223811 14 C 4.643354 5.818185 2.463187 10.008027 5.714938 15 C 5.690628 6.889102 3.133022 10.287484 6.726465 16 C 4.972337 6.463633 1.301575 8.865605 6.189593 17 C 6.464748 8.097772 2.300820 7.744352 7.717059 18 C 5.742084 7.617916 1.376355 6.843682 7.046263 19 C 8.883540 11.096282 6.464997 1.159436 9.994125 20 C 6.221876 8.289709 2.455756 5.377742 7.517190 21 C 7.231177 9.255836 3.729674 4.819526 8.484360 22 C 7.973868 10.081047 4.867854 3.501386 9.183068 23 C 7.832034 10.037415 5.070811 2.586411 9.013114 24 C 6.911471 9.155896 4.228662 3.501481 8.109278 25 C 6.047824 8.245558 2.849226 4.820530 7.316897 26 C 3.619703 4.165591 4.409661 11.309556 4.257376 27 C 3.999023 4.543960 5.166957 11.523273 4.468940 28 C 4.960913 4.962655 6.509670 12.847512 5.122897 29 C 5.548070 5.067732 7.178359 13.907607 5.570589 30 C 5.277835 4.721631 6.658253 13.739227 5.396366 31 C 4.364505 4.257586 5.336222 12.502399 4.760007 32 H 2.094568 2.144718 6.883988 10.893640 1.077452 33 H 3.224338 2.147066 6.088758 12.467141 3.140598 34 H 3.498945 5.419225 1.960036 8.142844 4.746544 35 H 5.062971 5.866217 3.314875 10.914292 6.005413 36 H 7.352438 8.954777 3.340584 7.705766 8.583127 37 H 7.627609 9.513589 4.076032 5.620160 8.860704 38 H 8.843857 10.901030 5.825757 3.483337 10.020921 39 H 7.088524 9.347175 4.861746 3.484027 8.221072 40 H 5.504694 7.690423 2.492036 5.631846 6.768193 41 H 3.953447 4.920330 4.918829 10.748138 4.542329 42 H 6.459368 5.753502 8.246826 14.915409 6.336239 43 H 6.033115 5.189921 7.413488 14.629169 6.054644 44 H 3.283958 3.899512 3.763488 10.633239 4.107162 45 H 2.619197 4.195461 2.695963 8.930500 3.815044 46 H 5.622609 7.075336 2.924512 9.531928 6.711378 47 H 6.651646 7.841266 3.442871 10.486695 7.717975 48 H 5.879064 6.795459 4.132725 11.228104 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696001 2.528858 1.560185 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054016 4.644591 4.772104 3.903873 4.682833 18 C 6.703061 4.263564 4.238173 3.656466 4.325930 19 C 10.730289 8.835615 8.880658 8.881282 9.192141 20 C 7.544526 5.242673 5.249535 4.912656 5.438143 21 C 8.531869 6.310375 6.508830 6.131031 6.724971 22 C 9.485898 7.381376 7.567711 7.321293 7.829323 23 C 9.564020 7.548413 7.584617 7.508226 7.869347 24 C 8.698050 6.686246 6.540791 6.558146 6.809239 25 C 7.652247 5.486097 5.286612 5.199988 5.509039 26 C 3.290239 2.527701 1.516850 2.516212 3.004203 27 C 4.024064 3.636015 2.525889 3.554996 3.567797 28 C 4.604459 4.771118 3.793533 4.696151 4.571906 29 C 4.615532 5.106205 4.334308 5.072640 5.081042 30 C 3.981935 4.383944 3.832051 4.406896 4.702363 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118613 6.635636 7.563228 33 H 1.077241 2.824275 3.703239 4.709225 5.898737 34 H 4.706204 2.637002 1.919493 2.478745 3.008492 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918497 5.584743 5.821833 4.936867 5.688518 37 H 8.708523 6.490328 6.815717 6.306897 7.008864 38 H 10.312423 8.254328 8.534765 8.253616 8.805092 39 H 9.001140 7.130172 6.869203 7.025204 7.145115 40 H 7.109434 4.979040 4.551606 4.566330 4.737969 41 H 4.533150 3.895093 2.722534 3.780232 3.653966 42 H 5.438917 6.153209 5.413662 6.115909 6.037267 43 H 4.436846 5.042087 4.676264 5.095519 5.453606 44 H 2.638814 1.086272 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827999 7.187682 6.529847 10.533354 7.362483 28 C 6.071488 8.466743 7.874491 11.876159 8.738692 29 C 6.522990 8.911742 8.507681 12.897966 9.517531 30 C 5.829318 8.135363 7.910536 12.681638 9.046930 31 C 4.500262 6.782296 6.560241 11.425884 7.714577 32 H 7.059802 8.502747 7.734132 10.106499 8.040420 33 H 5.473843 7.181849 7.017164 11.439817 8.010364 34 H 2.469335 4.213063 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919762 42 H 7.580172 9.971504 9.579682 13.920245 10.585972 43 H 6.474829 8.685097 8.601757 13.554548 9.808965 44 H 3.044474 4.662476 4.599491 9.534959 5.743862 45 H 2.632099 3.930175 3.455486 7.854036 4.314687 46 H 2.745149 4.782139 4.140272 8.473093 5.014247 47 H 2.699051 4.526396 4.395801 9.382524 5.560969 48 H 3.427901 5.713552 5.374892 10.150502 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053644 8.998998 7.884241 6.673710 27 C 8.706293 9.618489 9.368546 8.137972 7.045779 28 C 10.083289 10.999961 10.732049 9.483125 8.411857 29 C 10.820299 11.833710 11.693545 10.504162 9.355608 30 C 10.279744 11.387018 11.407194 10.315775 9.085060 31 C 8.923801 10.050479 10.126105 9.084342 7.825454 32 H 8.968648 9.532368 9.245833 8.346843 7.705883 33 H 8.978006 10.028287 10.214247 9.379790 8.252055 34 H 5.148631 6.027097 5.843527 4.702629 3.516895 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235065 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086444 8.704396 7.417404 6.422620 42 H 11.894845 12.899590 12.733651 11.524859 10.396034 43 H 10.990783 12.148263 12.253180 11.211707 9.951160 44 H 6.708172 7.877773 8.206313 7.444922 6.197113 45 H 5.311068 6.356370 6.567987 5.796192 4.630466 46 H 6.362430 7.338251 7.212595 6.061902 4.842185 47 H 6.749065 7.894658 8.045010 7.085689 5.785087 48 H 7.780554 8.868226 8.852723 7.736818 6.467274 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137099 5.136003 5.710427 6.256613 6.252298 33 H 3.395681 4.310129 4.740032 4.451061 3.559734 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234972 8.256370 9.528707 9.938643 9.113837 37 H 8.326478 9.154201 10.513588 11.136023 10.473289 38 H 10.034384 10.646059 12.028445 12.830146 12.335321 39 H 8.099966 8.171421 9.468227 10.583377 10.535043 40 H 5.844652 6.096430 7.444634 8.443661 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360038 3.611562 4.716422 5.485153 5.324311 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038784 3.795159 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715387 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390220 5.247609 0.000000 35 H 2.804533 7.004057 4.398964 3.488095 0.000000 36 H 7.763949 9.350326 8.015657 5.249476 5.199871 37 H 9.099240 9.418110 9.050842 5.696323 6.829036 38 H 10.984223 10.354228 10.832753 7.057188 8.936681 39 H 9.376399 8.350381 9.752131 4.963160 8.037910 40 H 7.066471 7.169677 7.724035 2.689746 5.584947 41 H 3.358345 5.063911 5.009595 3.154518 4.414016 42 H 3.376745 6.939943 5.224856 6.904383 5.947381 43 H 2.129402 6.930837 3.786213 6.532395 4.530779 44 H 2.972312 5.153517 2.540635 3.533879 2.451021 45 H 4.130950 4.682953 3.704672 2.395962 3.255696 46 H 4.353308 7.438574 6.392982 2.552160 3.054041 47 H 4.500932 8.579357 6.691780 3.836279 2.508405 48 H 3.199533 7.594372 5.775822 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844542 10.137706 7.346898 5.421257 42 H 10.993852 12.214018 13.900803 11.565351 9.465171 43 H 9.610831 11.099791 13.062901 11.484711 9.181654 44 H 5.522429 6.720093 8.685360 7.982263 5.776364 45 H 4.826726 5.504200 7.207137 6.317659 4.271430 46 H 5.799763 6.801711 8.358196 6.287641 3.971293 47 H 5.429580 6.936206 8.818142 7.500498 5.133961 48 H 6.718148 8.072201 9.856835 7.990651 5.625356 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436790 6.187901 4.651742 4.332317 47 H 4.719870 6.816330 6.074717 4.766471 4.906620 48 H 3.315581 5.103890 4.705187 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841224885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442694086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000000 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000150 0.000005901 0.000002297 2 9 0.000002991 0.000004405 0.000002042 3 9 -0.000002864 -0.000002585 -0.000001366 4 8 -0.000001153 -0.000001399 -0.000000646 5 7 0.000004824 -0.000001275 -0.000000025 6 7 0.000004791 -0.000003864 -0.000000879 7 7 0.000007555 -0.000003250 -0.000000400 8 7 -0.000001490 0.000001283 0.000000414 9 7 -0.000003691 -0.000007636 -0.000003397 10 6 0.000006476 -0.000004852 -0.000001177 11 6 0.000006662 -0.000000919 0.000000402 12 6 0.000003216 0.000000564 0.000000604 13 6 0.000000312 0.000000844 0.000000298 14 6 -0.000001182 0.000003252 0.000001148 15 6 -0.000004201 0.000003473 0.000000870 16 6 -0.000001011 0.000003326 0.000001111 17 6 -0.000000150 0.000004200 0.000001613 18 6 -0.000001119 0.000001754 0.000000652 19 6 -0.000003195 -0.000006054 -0.000002675 20 6 -0.000001682 -0.000000179 -0.000000290 21 6 -0.000000814 0.000000027 -0.000000139 22 6 -0.000001433 -0.000001828 -0.000000872 23 6 -0.000002790 -0.000004020 -0.000001901 24 6 -0.000003519 -0.000004313 -0.000002183 25 6 -0.000003033 -0.000002393 -0.000001261 26 6 0.000000061 0.000000912 0.000000303 27 6 -0.000001401 -0.000000909 -0.000000462 28 6 -0.000001471 -0.000000811 -0.000000502 29 6 -0.000000143 0.000001008 0.000000371 30 6 0.000001362 0.000002748 0.000001304 31 6 0.000001553 0.000002578 0.000001207 32 1 0.000006806 -0.000006930 -0.000001921 33 1 0.000007116 0.000000865 0.000001180 34 1 -0.000001363 -0.000001214 -0.000000652 35 1 -0.000000126 0.000004892 0.000001913 36 1 0.000000170 0.000005061 0.000001999 37 1 0.000000218 0.000001705 0.000000691 38 1 -0.000000736 -0.000001670 -0.000000747 39 1 -0.000004543 -0.000006022 -0.000002868 40 1 -0.000003614 -0.000002605 -0.000001427 41 1 -0.000002395 -0.000002385 -0.000001205 42 1 -0.000000252 0.000001000 0.000000363 43 1 0.000002449 0.000004237 0.000001928 44 1 0.000004247 0.000002410 0.000001441 45 1 0.000003257 0.000000095 0.000000405 46 1 -0.000005250 0.000001807 0.000000100 47 1 -0.000005184 0.000005191 0.000001433 48 1 -0.000004411 0.000003576 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007636 RMS 0.000002882 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 0.000000031 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 6.82D-11 DEPred=-1.45D-12 R=-4.71D+01 Trust test=-4.71D+01 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.11025816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-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 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13286 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24524 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84945 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93283 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79845 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70920 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13864 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 -0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.048203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103425 6.707362 2 9 0 -1.697004 11.031337 3.033313 3 9 0 2.321687 9.168301 -0.073673 4 8 0 1.177107 8.315088 4.493235 5 7 0 1.079495 11.286955 4.980479 6 7 0 2.365768 11.070357 5.323370 7 7 0 2.157519 13.025857 4.211451 8 7 0 -0.480709 7.326354 6.511797 9 7 0 3.577539 4.015301 12.028157 10 6 0 2.968073 12.140459 4.841989 11 6 0 0.976239 12.449068 4.316286 12 6 0 0.046931 10.313922 5.241099 13 6 0 0.063434 9.133613 4.239870 14 6 0 -1.258352 8.319584 4.396129 15 6 0 -1.263074 7.089964 3.487266 16 6 0 -1.428187 7.895643 5.824562 17 6 0 -2.170580 7.374882 8.072487 18 6 0 -0.877305 7.027779 7.795509 19 6 0 2.820981 4.525293 11.312741 20 6 0 0.069022 6.385150 8.712402 21 6 0 -0.209770 6.269754 10.078397 22 6 0 0.686059 5.658919 10.933820 23 6 0 1.889904 5.153173 10.432331 24 6 0 2.181778 5.265523 9.070258 25 6 0 1.276003 5.876103 8.223179 26 6 0 0.193143 9.629453 2.812231 27 6 0 1.221575 9.170873 1.995447 28 6 0 1.318255 9.627102 0.694058 29 6 0 0.425108 10.532914 0.153628 30 6 0 -0.603146 11.000361 0.960307 31 6 0 -0.697121 10.542549 2.259203 32 1 0 4.028931 12.289706 4.956915 33 1 0 0.036004 12.825307 3.949067 34 1 0 0.990444 7.853041 5.328560 35 1 0 -2.085186 8.975599 4.125576 36 1 0 -2.727373 7.232346 8.982255 37 1 0 -1.128312 6.670761 10.482290 38 1 0 0.463873 5.576418 11.987644 39 1 0 3.111344 4.873614 8.683848 40 1 0 1.495444 5.957832 7.169233 41 1 0 1.937468 8.463533 2.382135 42 1 0 0.535750 10.864237 -0.867928 43 1 0 -1.327372 11.713809 0.596289 44 1 0 -0.907534 10.831619 5.209933 45 1 0 0.199409 9.921302 6.243553 46 1 0 -0.412932 6.452163 3.721835 47 1 0 -2.178828 6.518872 3.627762 48 1 0 -1.198173 7.387799 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646704 4.215435 4.784840 0.000000 5 N 5.382819 3.400844 5.619270 3.013126 0.000000 6 N 6.202798 4.663904 5.722572 3.113446 1.348698 7 N 7.487694 4.497051 5.768013 4.819953 2.185708 8 N 2.551088 5.225526 7.390170 2.792945 4.523885 9 N 9.328285 12.567927 13.213057 9.001405 10.430098 10 C 7.364989 5.124881 5.780595 4.238237 2.077108 11 C 6.296659 3.286671 5.643173 4.142638 1.342506 12 C 3.966920 2.903500 5.893536 2.414940 1.442534 13 C 3.993453 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752925 3.991089 5.463542 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301388 17 C 1.711817 6.243974 9.474003 4.990194 5.952126 18 C 2.538353 6.275261 8.760104 4.096680 5.467544 19 C 8.171468 11.458173 12.306797 7.973113 9.426048 20 C 3.975386 7.547050 9.487653 4.770103 6.243076 21 C 4.688071 8.632366 10.856997 6.107442 7.267962 22 C 6.059508 9.846821 11.668589 6.984089 8.201942 23 C 6.748947 10.107630 11.255391 6.765992 8.246377 24 C 6.284005 9.205122 9.942974 5.590916 7.361994 25 C 4.971930 7.896196 8.987201 4.457680 6.311183 26 C 5.204320 2.363644 3.615496 2.349790 2.869535 27 C 6.352252 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741321 3.611699 2.347519 4.931171 4.929025 30 C 6.834380 2.344107 3.602805 4.781377 4.367516 31 C 5.531722 1.355701 4.055129 3.669497 3.334044 32 H 8.284704 6.170095 6.161547 4.913806 3.115324 33 H 6.208080 2.657113 5.897497 4.684048 2.125844 34 H 4.137660 4.753115 5.717188 0.972676 3.452659 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133296 10.547548 6.047197 6.851738 37 H 4.410329 8.650162 11.382819 6.624768 7.513560 38 H 6.752840 10.705399 12.721182 8.010941 9.060330 39 H 7.106808 9.641904 9.785810 5.757278 7.679472 40 H 4.915325 7.282720 7.965518 3.580357 5.776089 41 H 6.501103 4.497448 2.583664 2.248762 3.931822 42 H 8.765268 4.498087 2.587781 5.970893 5.888821 43 H 7.270605 2.557632 4.499343 5.745425 5.019595 44 H 3.696750 2.323967 6.411786 3.345492 2.051405 45 H 3.625297 3.890270 6.706596 2.568936 2.057891 46 H 4.223613 4.805387 5.409383 2.567834 5.214090 47 H 3.538179 4.576884 6.401152 3.903554 5.931368 48 H 4.648466 3.724715 4.678646 3.272332 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688511 0.000000 9 N 9.807975 12.012804 7.606752 0.000000 10 C 1.318946 1.355915 6.152883 10.864191 0.000000 11 C 2.201330 1.318749 5.760657 11.720416 2.083028 12 C 2.440485 3.587388 3.289170 9.909691 3.468228 13 C 3.197763 4.419905 2.953630 9.960093 4.223813 14 C 4.643357 5.818185 2.463186 10.008024 5.714940 15 C 5.690633 6.889102 3.133012 10.287464 6.726469 16 C 4.972333 6.463630 1.301575 8.865604 6.189589 17 C 6.464722 8.097750 2.300820 7.744351 7.717033 18 C 5.742076 7.617911 1.376355 6.843681 7.046255 19 C 8.883561 11.096310 6.464995 1.159436 9.994149 20 C 6.221876 8.289714 2.455755 5.377741 7.517192 21 C 7.231146 9.255811 3.729671 4.819526 8.484329 22 C 7.973847 10.081033 4.867852 3.501386 9.183048 23 C 7.832049 10.037436 5.070809 2.586411 9.013132 24 C 6.911521 9.155947 4.228662 3.501481 8.109332 25 C 6.047872 8.245605 2.849227 4.820530 7.316946 26 C 3.619713 4.165591 4.409663 11.309559 4.257383 27 C 3.999036 4.543959 5.166956 11.523270 4.468949 28 C 4.960927 4.962656 6.509670 12.847509 5.122909 29 C 5.548084 5.067735 7.178360 13.907607 5.570602 30 C 5.277847 4.721636 6.658255 13.739231 5.396377 31 C 4.364515 4.257589 5.336225 12.502405 4.760016 32 H 2.094568 2.144718 6.883995 10.893668 1.077452 33 H 3.224338 2.147066 6.088766 12.467172 3.140598 34 H 3.498952 5.419227 1.960036 8.142844 4.746549 35 H 5.062974 5.866218 3.314876 10.914292 6.005415 36 H 7.352405 8.954748 3.340584 7.705764 8.583093 37 H 7.627549 9.513535 4.076028 5.620161 8.860641 38 H 8.843818 10.900997 5.825754 3.483337 10.020880 39 H 7.088605 9.347255 4.861747 3.484027 8.221158 40 H 5.504778 7.690500 2.492038 5.631846 6.768277 41 H 3.953459 4.920327 4.918828 10.748132 4.542336 42 H 6.459382 5.753505 8.246826 14.915408 6.336252 43 H 6.033126 5.189926 7.413490 14.629176 6.054656 44 H 3.283957 3.899512 3.763498 10.633262 4.107162 45 H 2.619194 4.195461 2.695974 8.930524 3.815042 46 H 5.622615 7.075337 2.924499 9.531901 6.711382 47 H 6.651650 7.841266 3.442861 10.486670 7.717978 48 H 5.879071 6.795459 4.132716 11.228083 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053997 4.644573 4.772096 3.903873 4.682841 18 C 6.703059 4.263561 4.238171 3.656465 4.325927 19 C 10.730316 8.835633 8.880663 8.881279 9.192122 20 C 7.544533 5.242679 5.249535 4.912654 5.438133 21 C 8.531850 6.310360 6.508819 6.131027 6.724969 22 C 9.485889 7.381369 7.567703 7.321289 7.829316 23 C 9.564041 7.548428 7.584620 7.508222 7.869330 24 C 8.698097 6.686281 6.540806 6.558144 6.809213 25 C 7.652290 5.486133 5.286628 5.199987 5.509015 26 C 3.290235 2.527701 1.516850 2.516212 3.004204 27 C 4.024058 3.636015 2.525889 3.554997 3.567799 28 C 4.604455 4.771118 3.793533 4.696151 4.571908 29 C 4.615529 5.106206 4.334308 5.072641 5.081044 30 C 3.981935 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118617 6.635639 7.563234 33 H 1.077240 2.824274 3.703232 4.709221 5.898731 34 H 4.706205 2.637006 1.919493 2.478743 3.008487 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918473 5.584722 5.821824 4.936868 5.688528 37 H 8.708477 6.490293 6.815695 6.306891 7.008870 38 H 10.312399 8.254311 8.534751 8.253612 8.805089 39 H 9.001210 7.130224 6.869227 7.025203 7.145083 40 H 7.109502 4.979097 4.551637 4.566329 4.737935 41 H 4.533144 3.895093 2.722534 3.780232 3.653967 42 H 5.438914 6.153210 5.413662 6.115910 6.037269 43 H 4.436847 5.042088 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184338 4.175263 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964687 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827998 7.187678 6.529845 10.533351 7.362480 28 C 6.071488 8.466739 7.874489 11.876156 8.738689 29 C 6.522989 8.911739 8.507679 12.897966 9.517529 30 C 5.829317 8.135358 7.910534 12.681642 9.046931 31 C 4.500261 6.782290 6.560240 11.425890 7.714578 32 H 7.059798 8.502718 7.734123 10.106522 8.040420 33 H 5.473840 7.181834 7.017163 11.439844 8.010373 34 H 2.469333 4.213056 3.202403 7.087679 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825422 2.718319 2.721995 4.570514 2.155849 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847725 7.102205 6.268090 9.800309 6.919758 42 H 7.580172 9.971501 9.579680 13.920243 10.585970 43 H 6.474827 8.685092 8.601756 13.554554 9.808966 44 H 3.044471 4.662460 4.599491 9.534980 5.743870 45 H 2.632094 3.930153 3.455482 7.854058 4.314695 46 H 2.745148 4.782145 4.140266 8.473068 5.014233 47 H 2.699053 4.526411 4.395800 9.382502 5.560960 48 H 3.427902 5.713559 5.374888 10.150482 6.474973 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.999000 7.884253 6.673723 27 C 8.706281 9.618478 9.368543 8.137979 7.045787 28 C 10.083277 10.999949 10.732045 9.483131 8.411863 29 C 10.820289 11.833701 11.693544 10.504170 9.355617 30 C 10.279735 11.387011 11.407197 10.315787 9.085071 31 C 8.923793 10.050473 10.126109 9.084356 7.825467 32 H 8.968612 9.532342 9.245850 8.346899 7.705933 33 H 8.977994 10.028284 10.214270 9.379833 8.252094 34 H 5.148618 6.027086 5.843526 4.702641 3.516909 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909713 4.235068 5.267345 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285876 9.086430 8.704390 7.417408 6.422626 42 H 11.894835 12.899581 12.733649 11.524866 10.396041 43 H 10.990775 12.148257 12.253185 11.211720 9.951172 44 H 6.708162 7.877770 8.206330 7.444957 6.197147 45 H 5.311051 6.356363 6.568006 5.796234 4.630509 46 H 6.362423 7.338239 7.212571 6.061869 4.842153 47 H 6.749069 7.894655 8.044990 7.085656 5.785055 48 H 7.780550 8.868218 8.852705 7.736793 6.467252 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137109 5.136016 5.710444 6.256630 6.252313 33 H 3.395669 4.310116 4.740017 4.451047 3.559723 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234966 8.256365 9.528703 9.938639 9.113832 37 H 8.326458 9.154181 10.513569 11.136005 10.473270 38 H 10.034370 10.646042 12.028428 12.830132 12.335308 39 H 8.099987 8.171436 9.468239 10.583392 10.535062 40 H 5.844677 6.096449 7.444651 8.443678 8.269336 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360041 3.611566 4.716426 5.485156 5.324314 47 H 3.995879 4.610890 5.522437 5.912920 5.448104 48 H 2.664136 3.038784 3.795159 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933274 4.152841 0.000000 34 H 4.416138 5.390225 5.247608 0.000000 35 H 2.804532 7.004060 4.398961 3.488094 0.000000 36 H 7.763942 9.350289 8.015638 5.249468 5.199872 37 H 9.099221 9.418040 9.050805 5.696301 6.829033 38 H 10.984212 10.354179 10.832737 7.057173 8.936679 39 H 9.376422 8.350474 9.752194 4.963181 8.037913 40 H 7.066495 7.169766 7.724095 2.689780 5.584950 41 H 3.358345 5.063922 5.009582 3.154516 4.414017 42 H 3.376744 6.939962 5.224842 6.904383 5.947381 43 H 2.129402 6.930851 3.786205 6.532395 4.530778 44 H 2.972312 5.153516 2.540637 3.533882 2.451021 45 H 4.130951 4.682950 3.704674 2.395967 3.255695 46 H 4.353310 7.438580 6.392976 2.552153 3.054041 47 H 4.500931 8.579362 6.691774 3.836274 2.508405 48 H 3.199534 7.594380 5.775815 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175460 8.844521 10.137688 7.346910 5.421275 42 H 10.993849 12.213999 13.900788 11.565365 9.465187 43 H 9.610825 11.099774 13.062890 11.484732 9.181674 44 H 5.522409 6.720062 8.685348 7.982312 5.776414 45 H 4.826700 5.504158 7.207117 6.317719 4.271497 46 H 5.799771 6.801714 8.358188 6.287600 3.971248 47 H 5.429599 6.936224 8.818146 7.500453 5.133912 48 H 6.718158 8.072204 9.856830 7.990619 5.625325 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371169 6.436793 6.187904 4.651742 4.332315 47 H 4.719872 6.816330 6.074716 4.766471 4.906618 48 H 3.315580 5.103891 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841231486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442700678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2273 2078. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 -0.000000004 0.000005924 0.000002347 2 9 0.000002930 0.000004395 0.000002111 3 9 -0.000002941 -0.000002563 -0.000001295 4 8 -0.000001043 -0.000001397 -0.000000741 5 7 0.000005028 -0.000001386 0.000000198 6 7 0.000004688 -0.000003797 -0.000001102 7 7 0.000007812 -0.000003090 -0.000000324 8 7 -0.000001589 0.000001343 0.000000400 9 7 -0.000003759 -0.000007561 -0.000003468 10 6 0.000006379 -0.000004955 -0.000001140 11 6 0.000006547 -0.000001089 0.000000319 12 6 0.000003271 0.000000656 0.000000610 13 6 0.000000176 0.000000729 0.000000424 14 6 -0.000001172 0.000003300 0.000001078 15 6 -0.000004199 0.000003464 0.000000880 16 6 -0.000000698 0.000003175 0.000001327 17 6 -0.000000276 0.000004150 0.000001616 18 6 -0.000001015 0.000001892 0.000000365 19 6 -0.000003065 -0.000006166 -0.000002534 20 6 -0.000001636 -0.000000229 -0.000000280 21 6 -0.000000893 0.000000031 -0.000000112 22 6 -0.000001475 -0.000001859 -0.000000842 23 6 -0.000002739 -0.000004019 -0.000001998 24 6 -0.000003494 -0.000004276 -0.000002168 25 6 -0.000003021 -0.000002365 -0.000001287 26 6 0.000000212 0.000000762 0.000000450 27 6 -0.000001242 -0.000000974 -0.000000634 28 6 -0.000001465 -0.000000807 -0.000000499 29 6 -0.000000083 0.000000934 0.000000398 30 6 0.000001413 0.000002793 0.000001123 31 6 0.000001329 0.000002821 0.000001207 32 1 0.000006802 -0.000006926 -0.000001941 33 1 0.000007014 0.000000961 0.000001146 34 1 -0.000001398 -0.000001237 -0.000000601 35 1 -0.000000167 0.000004940 0.000001882 36 1 0.000000145 0.000005072 0.000001989 37 1 0.000000209 0.000001644 0.000000687 38 1 -0.000000755 -0.000001706 -0.000000713 39 1 -0.000004534 -0.000005979 -0.000002850 40 1 -0.000003604 -0.000002567 -0.000001396 41 1 -0.000002422 -0.000002384 -0.000001203 42 1 -0.000000265 0.000001003 0.000000383 43 1 0.000002460 0.000004229 0.000001955 44 1 0.000004166 0.000002438 0.000001413 45 1 0.000003229 0.000000074 0.000000397 46 1 -0.000005238 0.000001812 0.000000111 47 1 -0.000005196 0.000005192 0.000001438 48 1 -0.000004419 0.000003597 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007812 RMS 0.000002881 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 0.000000055 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -4.14D-11 DEPred=-1.05D-11 R= 3.95D+00 Trust test= 3.95D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.73875641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13900 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88573 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.292808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902706 8.103379 6.707347 2 9 0 -1.696990 11.031359 3.033334 3 9 0 2.321655 9.168289 -0.073692 4 8 0 1.177098 8.315066 4.493219 5 7 0 1.079525 11.286933 4.980475 6 7 0 2.365801 11.070312 5.323339 7 7 0 2.157561 13.025829 4.211448 8 7 0 -0.480711 7.326365 6.511801 9 7 0 3.577556 4.015369 12.028185 10 6 0 2.968113 12.140412 4.841960 11 6 0 0.976274 12.449056 4.316297 12 6 0 0.046952 10.313911 5.241102 13 6 0 0.063433 9.133606 4.239868 14 6 0 -1.258360 8.319593 4.396132 15 6 0 -1.263105 7.089979 3.487259 16 6 0 -1.428193 7.895641 5.824562 17 6 0 -2.170601 7.374835 8.072471 18 6 0 -0.877315 7.027766 7.795505 19 6 0 2.820994 4.525345 11.312763 20 6 0 0.069017 6.385151 8.712404 21 6 0 -0.209813 6.269687 10.078386 22 6 0 0.686022 5.658869 10.933815 23 6 0 1.889910 5.153207 10.432346 24 6 0 2.181821 5.265624 9.070287 25 6 0 1.276041 5.876186 8.223201 26 6 0 0.193137 9.629452 2.812231 27 6 0 1.221558 9.170863 1.995436 28 6 0 1.318234 9.627098 0.694049 29 6 0 0.425095 10.532925 0.153631 30 6 0 -0.603147 11.000380 0.960320 31 6 0 -0.697119 10.542563 2.259215 32 1 0 4.028976 12.289642 4.956867 33 1 0 0.036038 12.825314 3.949101 34 1 0 0.990439 7.853027 5.328549 35 1 0 -2.085189 8.975618 4.125589 36 1 0 -2.727402 7.232279 8.982232 37 1 0 -1.128390 6.670627 10.482265 38 1 0 0.463806 5.576316 11.987628 39 1 0 3.111422 4.873780 8.683891 40 1 0 1.495513 5.957966 7.169266 41 1 0 1.937445 8.463512 2.382115 42 1 0 0.535733 10.864251 -0.867924 43 1 0 -1.327367 11.713840 0.596310 44 1 0 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6.243987 9.474007 4.990207 5.952165 18 C 2.538354 6.275261 8.760109 4.096687 5.467552 19 C 8.171470 11.458156 12.306812 7.973114 9.426009 20 C 3.975387 7.547043 9.487661 4.770108 6.243067 21 C 4.688069 8.632378 10.857021 6.107469 7.268001 22 C 6.059507 9.846826 11.668613 6.984111 8.201964 23 C 6.748948 10.107616 11.255404 6.765994 8.246346 24 C 6.284008 9.205090 9.942972 5.590895 7.361914 25 C 4.971934 7.896166 8.987196 4.457655 6.311107 26 C 5.204333 2.363644 3.615496 2.349790 2.869531 27 C 6.352258 3.613391 2.343398 2.640698 3.661746 28 C 7.503187 4.066421 1.344167 4.021821 4.602769 29 C 7.741328 3.611700 2.347519 4.931170 4.929020 30 C 6.834392 2.344108 3.602805 4.781377 4.367510 31 C 5.531737 1.355701 4.055130 3.669497 3.334038 32 H 8.284757 6.170084 6.161519 4.913800 3.115324 33 H 6.208125 2.657121 5.897520 4.684060 2.125844 34 H 4.137673 4.753113 5.717190 0.972675 3.452652 35 H 2.845103 2.360040 6.090268 3.348731 4.011037 36 H 2.442262 7.133312 10.547552 6.047212 6.851786 37 H 4.410326 8.650194 11.382853 6.624811 7.513645 38 H 6.752838 10.705415 12.721215 8.010974 9.060378 39 H 7.106812 9.641857 9.785796 5.757238 7.679351 40 H 4.915333 7.282673 7.965496 3.580298 5.775963 41 H 6.501107 4.497448 2.583663 2.248761 3.931820 42 H 8.765273 4.498088 2.587781 5.970892 5.888815 43 H 7.270619 2.557633 4.499343 5.745425 5.019590 44 H 3.696800 2.323966 6.411785 3.345493 2.051405 45 H 3.625350 3.890268 6.706595 2.568937 2.057892 46 H 4.223589 4.805384 5.409375 2.567832 5.214088 47 H 3.538134 4.576885 6.401148 3.903553 5.931367 48 H 4.648441 3.724711 4.678644 3.272335 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851001 6.688497 0.000000 9 N 9.807932 12.012749 7.606755 0.000000 10 C 1.318946 1.355915 6.152869 10.864141 0.000000 11 C 2.201330 1.318749 5.760643 11.720365 2.083028 12 C 2.440485 3.587388 3.289154 9.909657 3.468228 13 C 3.197755 4.419907 2.953624 9.960085 4.223809 14 C 4.643352 5.818186 2.463188 10.008030 5.714937 15 C 5.690624 6.889102 3.133030 10.287500 6.726463 16 C 4.972339 6.463636 1.301574 8.865607 6.189596 17 C 6.464768 8.097790 2.300819 7.744353 7.717079 18 C 5.742090 7.617919 1.376355 6.843683 7.046268 19 C 8.883524 11.096262 6.464998 1.159436 9.994106 20 C 6.221874 8.289705 2.455756 5.377743 7.517188 21 C 7.231200 9.255855 3.729675 4.819527 8.484384 22 C 7.973884 10.081058 4.867855 3.501387 9.183084 23 C 7.832021 10.037399 5.070812 2.586412 9.013099 24 C 6.911431 9.155855 4.228662 3.501482 8.109236 25 C 6.047787 8.245521 2.849226 4.820530 7.316858 26 C 3.619697 4.165590 4.409660 11.309555 4.257371 27 C 3.999016 4.543960 5.166957 11.523276 4.468934 28 C 4.960906 4.962654 6.509671 12.847516 5.122891 29 C 5.548063 5.067730 7.178359 13.907609 5.570583 30 C 5.277829 4.721629 6.658252 13.739225 5.396360 31 C 4.364500 4.257584 5.336221 12.502395 4.760003 32 H 2.094568 2.144718 6.883982 10.893617 1.077452 33 H 3.224339 2.147066 6.088752 12.467120 3.140598 34 H 3.498939 5.419222 1.960036 8.142844 4.746539 35 H 5.062970 5.866217 3.314875 10.914292 6.005412 36 H 7.352463 8.954800 3.340584 7.705767 8.583152 37 H 7.627655 9.513633 4.076035 5.620160 8.860752 38 H 8.843887 10.901056 5.825759 3.483338 10.020952 39 H 7.088461 9.347112 4.861745 3.484028 8.221004 40 H 5.504628 7.690363 2.492034 5.631846 6.768127 41 H 3.953441 4.920330 4.918830 10.748144 4.542324 42 H 6.459361 5.753500 8.246826 14.915412 6.336232 43 H 6.033110 5.189919 7.413487 14.629165 6.054639 44 H 3.283958 3.899511 3.763482 10.633225 4.107163 45 H 2.619199 4.195461 2.695955 8.930484 3.815045 46 H 5.622605 7.075335 2.924523 9.531949 6.711374 47 H 6.651643 7.841266 3.442879 10.486713 7.717972 48 H 5.879060 6.795458 4.132732 11.228121 6.760457 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439669 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867012 3.896916 2.550007 1.529059 0.000000 16 C 5.365623 2.892146 2.503749 1.499663 2.477767 17 C 7.054033 4.644605 4.772110 3.903873 4.682826 18 C 6.703064 4.263566 4.238175 3.656467 4.325932 19 C 10.730271 8.835603 8.880656 8.881286 9.192156 20 C 7.544522 5.242669 5.249535 4.912657 5.438150 21 C 8.531885 6.310387 6.508839 6.131033 6.724972 22 C 9.485907 7.381383 7.567717 7.321296 7.829328 23 C 9.564005 7.548403 7.584615 7.508228 7.869360 24 C 8.698014 6.686219 6.540780 6.558148 6.809258 25 C 7.652213 5.486071 5.286601 5.199989 5.509057 26 C 3.290240 2.527700 1.516850 2.516211 3.004202 27 C 4.024066 3.636015 2.525889 3.554995 3.567796 28 C 4.604461 4.771117 3.793533 4.696150 4.571904 29 C 4.615533 5.106204 4.334308 5.072640 5.081041 30 C 3.981936 4.383944 3.832050 4.406896 4.702362 31 C 3.265968 3.081814 2.546878 3.134167 3.707933 32 H 3.123257 4.454303 5.118611 6.635634 7.563224 33 H 1.077241 2.824275 3.703243 4.709228 5.898741 34 H 4.706202 2.637000 1.919492 2.478746 3.008497 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918517 5.584760 5.821840 4.936866 5.688509 37 H 8.708559 6.490357 6.815734 6.306901 7.008860 38 H 10.312443 8.254344 8.534776 8.253620 8.805094 39 H 9.001086 7.130134 6.869185 7.025205 7.145139 40 H 7.109380 4.978996 4.551584 4.566330 4.737995 41 H 4.533152 3.895093 2.722534 3.780231 3.653964 42 H 5.438918 6.153209 5.413662 6.115909 6.037265 43 H 4.436846 5.042087 4.676264 5.095519 5.453604 44 H 2.638813 1.086272 2.183353 2.663771 4.134487 45 H 3.272218 1.087342 2.157241 2.846674 4.213369 46 H 6.184340 4.175263 2.772264 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598114 5.684250 0.000000 20 C 3.586482 2.530786 1.466016 4.218308 0.000000 21 C 4.714148 3.014918 2.496354 3.708397 1.398922 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195421 4.257281 1.426976 2.791333 24 C 5.521225 4.938420 3.753469 2.446478 2.417718 25 C 4.140598 3.761384 2.479113 3.709049 1.398310 26 C 3.835225 6.191986 5.722558 10.257514 6.734459 27 C 4.827999 7.187685 6.529849 10.533357 7.362486 28 C 6.071488 8.466745 7.874493 11.876163 8.738694 29 C 6.522990 8.911745 8.507682 12.897968 9.517532 30 C 5.829319 8.135366 7.910537 12.681636 9.046931 31 C 4.500263 6.782300 6.560243 11.425881 7.714576 32 H 7.059804 8.502768 7.734138 10.106479 8.040419 33 H 5.473847 7.181863 7.017165 11.439798 8.010359 34 H 2.469337 4.213069 3.202411 7.087680 3.801861 35 H 2.117664 4.260009 4.326820 9.773998 5.691221 36 H 3.478343 1.076110 2.207480 6.598755 2.934347 37 H 4.825427 2.718312 2.721996 4.570514 2.155850 38 H 6.851446 5.050072 4.634566 2.667642 3.396640 39 H 6.157558 5.876128 4.619406 2.667718 3.397246 40 H 3.756444 4.032826 2.677118 4.580161 2.144447 41 H 4.847725 7.102212 6.268096 9.800321 6.919766 42 H 7.580173 9.971506 9.579683 13.920247 10.585974 43 H 6.474829 8.685101 8.601758 13.554545 9.808964 44 H 3.044477 4.662491 4.599494 9.534947 5.743858 45 H 2.632102 3.930193 3.455489 7.854021 4.314683 46 H 2.745149 4.782134 4.140276 8.473113 5.014258 47 H 2.699050 4.526384 4.395802 9.382541 5.560976 48 H 3.427901 5.713546 5.374894 10.150518 6.474990 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015447 9.053651 8.998998 7.884233 6.673701 27 C 8.706303 9.618499 9.368549 8.137967 7.045773 28 C 10.083298 10.999970 10.732052 9.483122 8.411852 29 C 10.820308 11.833718 11.693547 10.504156 9.355602 30 C 10.279751 11.387024 11.407193 10.315767 9.085051 31 C 8.923809 10.050484 10.126103 9.084332 7.825444 32 H 8.968675 9.532386 9.245819 8.346797 7.705841 33 H 8.978018 10.028292 10.214232 9.379757 8.252025 34 H 5.148642 6.027106 5.843528 4.702621 3.516885 35 H 6.802564 8.064265 8.377794 7.511423 6.139607 36 H 2.909706 4.235063 5.267347 5.289231 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079646 41 H 8.285901 9.086455 8.704401 7.417402 6.422616 42 H 11.894854 12.899598 12.733653 11.524854 10.396028 43 H 10.990790 12.148268 12.253178 11.211698 9.951150 44 H 6.708183 7.877777 8.206302 7.444898 6.197090 45 H 5.311083 6.356377 6.567974 5.796161 4.630435 46 H 6.362434 7.338259 7.212612 6.061927 4.842209 47 H 6.749061 7.894659 8.045024 7.085715 5.785112 48 H 7.780556 8.868233 8.852736 7.736836 6.467292 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390020 2.373280 2.710990 2.385988 1.380418 32 H 5.137093 5.135995 5.710418 6.256604 6.252291 33 H 3.395687 4.310136 4.740039 4.451068 3.559741 34 H 3.181703 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234977 8.256373 9.528709 9.938646 9.113842 37 H 8.326494 9.154217 10.513604 11.136038 10.473303 38 H 10.034395 10.646072 12.028458 12.830158 12.335331 39 H 8.099951 8.171410 9.468217 10.583365 10.535028 40 H 5.844634 6.096415 7.444622 8.443647 8.269300 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360036 3.611559 4.716418 5.485149 5.324308 47 H 3.995878 4.610887 5.522434 5.912919 5.448104 48 H 2.664135 3.038784 3.795158 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715382 0.000000 33 H 2.933290 4.152841 0.000000 34 H 4.416138 5.390214 5.247609 0.000000 35 H 2.804533 7.004055 4.398967 3.488096 0.000000 36 H 7.763954 9.350353 8.015675 5.249482 5.199870 37 H 9.099255 9.418162 9.050873 5.696340 6.829039 38 H 10.984233 10.354263 10.832769 7.057201 8.936682 39 H 9.376383 8.350306 9.752083 4.963144 8.037908 40 H 7.066453 7.169607 7.723989 2.689720 5.584946 41 H 3.358345 5.063904 5.009602 3.154518 4.414016 42 H 3.376744 6.939933 5.224863 6.904383 5.947381 43 H 2.129402 6.930831 3.786219 6.532395 4.530779 44 H 2.972311 5.153517 2.540634 3.533877 2.451022 45 H 4.130949 4.682954 3.704671 2.395959 3.255696 46 H 4.353306 7.438569 6.392985 2.552166 3.054041 47 H 4.500932 8.579353 6.691784 3.836283 2.508405 48 H 3.199532 7.594367 5.775826 3.651997 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263270 0.000000 38 H 4.685982 2.449229 0.000000 39 H 6.304236 4.943563 4.291632 0.000000 40 H 4.769039 4.285874 4.942337 2.465910 0.000000 41 H 8.175467 8.844558 10.137721 7.346889 5.421243 42 H 10.993855 12.214032 13.900815 11.565340 9.465159 43 H 9.610835 11.099805 13.062910 11.484695 9.181638 44 H 5.522446 6.720119 8.685373 7.982227 5.776327 45 H 4.826747 5.504233 7.207153 6.317614 4.271379 46 H 5.799756 6.801709 8.358201 6.287673 3.971328 47 H 5.429565 6.936191 8.818137 7.500532 5.133998 48 H 6.718140 8.072198 9.856838 7.990675 5.625380 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715954 0.000000 45 H 4.478448 7.181600 6.118473 1.767023 0.000000 46 H 3.371162 6.436786 6.187899 4.651743 4.332318 47 H 4.719869 6.816329 6.074717 4.766472 4.906621 48 H 3.315581 5.103888 4.705185 4.427658 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704167 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840459981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441929202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 -0.000021 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000279 0.000005862 0.000002279 2 9 0.000003022 0.000004437 0.000002002 3 9 -0.000002844 -0.000002584 -0.000001393 4 8 -0.000001253 -0.000001382 -0.000000561 5 7 0.000004771 -0.000001220 -0.000000180 6 7 0.000004864 -0.000003881 -0.000000725 7 7 0.000007373 -0.000003356 -0.000000466 8 7 -0.000001412 0.000001301 0.000000340 9 7 -0.000003682 -0.000007656 -0.000003382 10 6 0.000006503 -0.000004841 -0.000001196 11 6 0.000006749 -0.000000744 0.000000487 12 6 0.000003196 0.000000495 0.000000598 13 6 0.000000414 0.000000869 0.000000233 14 6 -0.000001207 0.000003214 0.000001224 15 6 -0.000004193 0.000003489 0.000000872 16 6 -0.000001203 0.000003410 0.000000952 17 6 -0.000000157 0.000004260 0.000001664 18 6 -0.000001210 0.000001655 0.000000783 19 6 -0.000003250 -0.000006002 -0.000002742 20 6 -0.000001689 -0.000000176 -0.000000226 21 6 -0.000000788 0.000000027 -0.000000146 22 6 -0.000001410 -0.000001812 -0.000000898 23 6 -0.000002810 -0.000004019 -0.000001867 24 6 -0.000003528 -0.000004340 -0.000002176 25 6 -0.000003003 -0.000002421 -0.000001246 26 6 0.000000022 0.000000975 0.000000199 27 6 -0.000001488 -0.000000874 -0.000000372 28 6 -0.000001418 -0.000000873 -0.000000493 29 6 -0.000000186 0.000001073 0.000000349 30 6 0.000001311 0.000002747 0.000001390 31 6 0.000001651 0.000002436 0.000001203 32 1 0.000006806 -0.000006932 -0.000001912 33 1 0.000007154 0.000000800 0.000001194 34 1 -0.000001342 -0.000001191 -0.000000696 35 1 -0.000000092 0.000004858 0.000001933 36 1 0.000000185 0.000005052 0.000002008 37 1 0.000000227 0.000001738 0.000000690 38 1 -0.000000729 -0.000001656 -0.000000753 39 1 -0.000004545 -0.000006041 -0.000002873 40 1 -0.000003618 -0.000002620 -0.000001454 41 1 -0.000002395 -0.000002371 -0.000001210 42 1 -0.000000242 0.000001005 0.000000336 43 1 0.000002446 0.000004241 0.000001917 44 1 0.000004285 0.000002389 0.000001459 45 1 0.000003277 0.000000105 0.000000422 46 1 -0.000005259 0.000001801 0.000000090 47 1 -0.000005176 0.000005191 0.000001430 48 1 -0.000004407 0.000003563 0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007656 RMS 0.000002883 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 0.000000072 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.71D-10 DEPred=-3.29D-11 R=-5.18D+00 Trust test=-5.18D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.17206092D-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: 0.43401 0.56599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 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0.00096 D98 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 0.00000 -0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.838886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103405 6.707356 2 9 0 -1.696998 11.031347 3.033323 3 9 0 2.321673 9.168296 -0.073682 4 8 0 1.177103 8.315078 4.493228 5 7 0 1.079508 11.286946 4.980477 6 7 0 2.365783 11.070338 5.323355 7 7 0 2.157536 13.025845 4.211449 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577546 4.015330 12.028170 10 6 0 2.968090 12.140439 4.841976 11 6 0 0.976253 12.449063 4.316291 12 6 0 0.046940 10.313917 5.241101 13 6 0 0.063434 9.133610 4.239869 14 6 0 -1.258355 8.319588 4.396130 15 6 0 -1.263088 7.089970 3.487263 16 6 0 -1.428189 7.895642 5.824562 17 6 0 -2.170589 7.374862 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820986 4.525315 11.312751 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209789 6.269725 10.078392 22 6 0 0.686043 5.658897 10.933818 23 6 0 1.889906 5.153187 10.432338 24 6 0 2.181796 5.265566 9.070270 25 6 0 1.276020 5.876139 8.223189 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995442 28 6 0 1.318246 9.627100 0.694054 29 6 0 0.425102 10.532919 0.153629 30 6 0 -0.603146 11.000369 0.960313 31 6 0 -0.697120 10.542555 2.259208 32 1 0 4.028950 12.289679 4.956892 33 1 0 0.036018 12.825310 3.949083 34 1 0 0.990442 7.853035 5.328555 35 1 0 -2.085187 8.975607 4.125582 36 1 0 -2.727385 7.232317 8.982245 37 1 0 -1.128346 6.670703 10.482279 38 1 0 0.463844 5.576374 11.987637 39 1 0 3.111378 4.873685 8.683867 40 1 0 1.495474 5.957890 7.169247 41 1 0 1.937458 8.463524 2.382126 42 1 0 0.535742 10.864243 -0.867926 43 1 0 -1.327370 11.713822 0.596298 44 1 0 -0.907522 10.831619 5.209939 45 1 0 0.199420 9.921295 6.243553 46 1 0 -0.412947 6.452165 3.721826 47 1 0 -2.178843 6.518882 3.627762 48 1 0 -1.198190 7.387809 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382840 3.400842 5.619268 3.013127 0.000000 6 N 6.202821 4.663899 5.722562 3.113443 1.348698 7 N 7.487716 4.497048 5.768013 4.819956 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523878 9 N 9.328286 12.567919 13.213065 9.001406 10.430080 10 C 7.365012 5.124876 5.780586 4.238236 2.077108 11 C 6.296679 3.286670 5.643177 4.142641 1.342506 12 C 3.966939 2.903499 5.893536 2.414940 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752913 3.991089 5.463540 2.909877 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301391 17 C 1.711817 6.243980 9.474005 4.990200 5.952143 18 C 2.538354 6.275261 8.760106 4.096683 5.467548 19 C 8.171469 11.458166 12.306804 7.973114 9.426032 20 C 3.975386 7.547047 9.487657 4.770105 6.243072 21 C 4.688070 8.632371 10.857008 6.107454 7.267979 22 C 6.059508 9.846823 11.668600 6.984099 8.201952 23 C 6.748947 10.107624 11.255397 6.765993 8.246364 24 C 6.284006 9.205108 9.942974 5.590908 7.361960 25 C 4.971932 7.896183 8.987199 4.457669 6.311151 26 C 5.204326 2.363644 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929023 30 C 6.834385 2.344107 3.602805 4.781377 4.367513 31 C 5.531729 1.355701 4.055130 3.669497 3.334041 32 H 8.284727 6.170089 6.161534 4.913804 3.115324 33 H 6.208098 2.657116 5.897509 4.684054 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452656 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133303 10.547550 6.047204 6.851759 37 H 4.410328 8.650175 11.382834 6.624787 7.513597 38 H 6.752839 10.705406 12.721197 8.010955 9.060351 39 H 7.106809 9.641884 9.785805 5.757261 7.679421 40 H 4.915328 7.282699 7.965509 3.580332 5.776035 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498088 2.587781 5.970893 5.888818 43 H 7.270611 2.557632 4.499343 5.745425 5.019592 44 H 3.696771 2.323967 6.411786 3.345492 2.051405 45 H 3.625321 3.890269 6.706595 2.568936 2.057891 46 H 4.223603 4.805386 5.409380 2.567833 5.214089 47 H 3.538159 4.576884 6.401150 3.903553 5.931368 48 H 4.648455 3.724713 4.678645 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688505 0.000000 9 N 9.807958 12.012782 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864172 0.000000 11 C 2.201330 1.318749 5.760651 11.720395 2.083028 12 C 2.440485 3.587388 3.289163 9.909676 3.468228 13 C 3.197759 4.419906 2.953627 9.960090 4.223811 14 C 4.643355 5.818185 2.463187 10.008027 5.714939 15 C 5.690629 6.889102 3.133020 10.287480 6.726466 16 C 4.972336 6.463632 1.301575 8.865606 6.189592 17 C 6.464742 8.097767 2.300819 7.744352 7.717053 18 C 5.742083 7.617915 1.376355 6.843682 7.046262 19 C 8.883546 11.096290 6.464997 1.159436 9.994133 20 C 6.221876 8.289711 2.455755 5.377742 7.517191 21 C 7.231171 9.255831 3.729673 4.819526 8.484354 22 C 7.973864 10.081045 4.867853 3.501387 9.183065 23 C 7.832039 10.037421 5.070811 2.586412 9.013119 24 C 6.911483 9.155909 4.228662 3.501482 8.109292 25 C 6.047836 8.245570 2.849226 4.820530 7.316909 26 C 3.619706 4.165590 4.409662 11.309558 4.257377 27 C 3.999027 4.543960 5.166957 11.523274 4.468942 28 C 4.960917 4.962655 6.509670 12.847513 5.122901 29 C 5.548074 5.067733 7.178359 13.907609 5.570593 30 C 5.277838 4.721632 6.658254 13.739229 5.396369 31 C 4.364507 4.257586 5.336223 12.502401 4.760009 32 H 2.094568 2.144718 6.883990 10.893649 1.077452 33 H 3.224338 2.147066 6.088760 12.467150 3.140598 34 H 3.498947 5.419225 1.960036 8.142845 4.746545 35 H 5.062972 5.866217 3.314875 10.914293 6.005414 36 H 7.352431 8.954771 3.340584 7.705765 8.583120 37 H 7.627596 9.513578 4.076031 5.620160 8.860690 38 H 8.843849 10.901024 5.825756 3.483337 10.020912 39 H 7.088544 9.347195 4.861747 3.484028 8.221093 40 H 5.504714 7.690441 2.492036 5.631846 6.768213 41 H 3.953451 4.920329 4.918829 10.748138 4.542331 42 H 6.459372 5.753503 8.246826 14.915410 6.336243 43 H 6.033118 5.189922 7.413489 14.629172 6.054647 44 H 3.283957 3.899512 3.763491 10.633245 4.107162 45 H 2.619196 4.195461 2.695965 8.930507 3.815043 46 H 5.622611 7.075336 2.924509 9.531922 6.711379 47 H 6.651647 7.841266 3.442869 10.486689 7.717976 48 H 5.879066 6.795458 4.132723 11.228100 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054012 4.644587 4.772102 3.903873 4.682835 18 C 6.703061 4.263564 4.238173 3.656466 4.325929 19 C 10.730297 8.835620 8.880660 8.881282 9.192137 20 C 7.544528 5.242674 5.249535 4.912655 5.438140 21 C 8.531865 6.310371 6.508827 6.131030 6.724970 22 C 9.485897 7.381375 7.567709 7.321292 7.829321 23 C 9.564026 7.548417 7.584618 7.508225 7.869343 24 C 8.698062 6.686254 6.540795 6.558146 6.809233 25 C 7.652257 5.486106 5.286616 5.199988 5.509033 26 C 3.290238 2.527701 1.516850 2.516212 3.004203 27 C 4.024062 3.636015 2.525889 3.554996 3.567797 28 C 4.604458 4.771118 3.793533 4.696151 4.571906 29 C 4.615531 5.106205 4.334308 5.072640 5.081042 30 C 3.981935 4.383945 3.832051 4.406896 4.702363 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824274 3.703237 4.709224 5.898735 34 H 4.706204 2.637003 1.919493 2.478745 3.008491 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918492 5.584739 5.821831 4.936867 5.688520 37 H 8.708513 6.490320 6.815712 6.306895 7.008865 38 H 10.312418 8.254325 8.534762 8.253615 8.805091 39 H 9.001157 7.130185 6.869209 7.025204 7.145107 40 H 7.109450 4.979053 4.551614 4.566330 4.737961 41 H 4.533148 3.895093 2.722534 3.780232 3.653966 42 H 5.438916 6.153210 5.413662 6.115909 6.037267 43 H 4.436846 5.042088 4.676264 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709049 1.398310 26 C 3.835224 6.191980 5.722555 10.257516 6.734458 27 C 4.827999 7.187681 6.529847 10.533354 7.362483 28 C 6.071488 8.466742 7.874491 11.876160 8.738691 29 C 6.522990 8.911741 8.507680 12.897967 9.517530 30 C 5.829318 8.135361 7.910535 12.681640 9.046931 31 C 4.500261 6.782294 6.560241 11.425886 7.714577 32 H 7.059801 8.502741 7.734131 10.106506 8.040421 33 H 5.473843 7.181846 7.017164 11.439824 8.010366 34 H 2.469335 4.213062 3.202406 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800315 6.919762 42 H 7.580172 9.971503 9.579681 13.920246 10.585972 43 H 6.474828 8.685096 8.601757 13.554551 9.808965 44 H 3.044473 4.662472 4.599492 9.534965 5.743864 45 H 2.632098 3.930170 3.455486 7.854042 4.314689 46 H 2.745149 4.782140 4.140270 8.473088 5.014244 47 H 2.699052 4.526400 4.395801 9.382519 5.560967 48 H 3.427902 5.713553 5.374891 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998999 7.884245 6.673714 27 C 8.706290 9.618487 9.368546 8.137974 7.045782 28 C 10.083286 10.999959 10.732049 9.483127 8.411859 29 C 10.820297 11.833708 11.693546 10.504164 9.355611 30 C 10.279742 11.387016 11.407195 10.315778 9.085063 31 C 8.923800 10.050478 10.126106 9.084346 7.825457 32 H 8.968641 9.532363 9.245839 8.346857 7.705895 33 H 8.978004 10.028287 10.214253 9.379801 8.252065 34 H 5.148628 6.027095 5.843527 4.702633 3.516899 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909710 4.235065 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086441 8.704395 7.417406 6.422622 42 H 11.894843 12.899589 12.733652 11.524861 10.396036 43 H 10.990782 12.148262 12.253182 11.211711 9.951163 44 H 6.708170 7.877772 8.206317 7.444931 6.197121 45 H 5.311065 6.356369 6.567992 5.796202 4.630476 46 H 6.362428 7.338248 7.212589 6.061895 4.842177 47 H 6.749066 7.894657 8.045005 7.085681 5.785080 48 H 7.780552 8.868224 8.852719 7.736812 6.467269 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137102 5.136007 5.710432 6.256617 6.252302 33 H 3.395677 4.310126 4.740028 4.451057 3.559731 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326473 9.154197 10.513584 11.136019 10.473284 38 H 10.034381 10.646055 12.028442 12.830144 12.335318 39 H 8.099971 8.171425 9.468231 10.583381 10.535048 40 H 5.844659 6.096435 7.444639 8.443665 8.269321 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611563 4.716423 5.485153 5.324312 47 H 3.995879 4.610888 5.522435 5.912920 5.448104 48 H 2.664136 3.038784 3.795158 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715390 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390221 5.247609 0.000000 35 H 2.804533 7.004058 4.398963 3.488095 0.000000 36 H 7.763947 9.350318 8.015653 5.249474 5.199871 37 H 9.099235 9.418094 9.050834 5.696318 6.829035 38 H 10.984221 10.354218 10.832750 7.057185 8.936680 39 H 9.376405 8.350404 9.752147 4.963165 8.037911 40 H 7.066477 7.169698 7.724049 2.689754 5.584948 41 H 3.358345 5.063914 5.009592 3.154517 4.414016 42 H 3.376744 6.939948 5.224852 6.904383 5.947381 43 H 2.129402 6.930841 3.786211 6.532395 4.530778 44 H 2.972312 5.153517 2.540636 3.533880 2.451021 45 H 4.130950 4.682952 3.704673 2.395963 3.255696 46 H 4.353308 7.438576 6.392980 2.552158 3.054041 47 H 4.500931 8.579358 6.691778 3.836278 2.508405 48 H 3.199534 7.594374 5.775820 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844537 10.137703 7.346902 5.421262 42 H 10.993851 12.214013 13.900800 11.565355 9.465175 43 H 9.610829 11.099787 13.062899 11.484717 9.181659 44 H 5.522424 6.720086 8.685358 7.982275 5.776376 45 H 4.826720 5.504190 7.207133 6.317673 4.271446 46 H 5.799765 6.801712 8.358194 6.287632 3.971283 47 H 5.429584 6.936210 8.818142 7.500488 5.133950 48 H 6.718150 8.072201 9.856834 7.990644 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436790 6.187902 4.651742 4.332316 47 H 4.719870 6.816329 6.074716 4.766471 4.906620 48 H 3.315580 5.103890 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840689343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442158548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1840. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2320 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 0.000005882 0.000002340 2 9 0.000002971 0.000004401 0.000002064 3 9 -0.000002912 -0.000002566 -0.000001328 4 8 -0.000001116 -0.000001382 -0.000000676 5 7 0.000004949 -0.000001391 0.000000101 6 7 0.000004683 -0.000003808 -0.000000993 7 7 0.000007742 -0.000003195 -0.000000356 8 7 -0.000001481 0.000001348 0.000000277 9 7 -0.000003705 -0.000007607 -0.000003413 10 6 0.000006415 -0.000004858 -0.000001183 11 6 0.000006622 -0.000000995 0.000000392 12 6 0.000003289 0.000000632 0.000000604 13 6 0.000000237 0.000000746 0.000000344 14 6 -0.000001189 0.000003277 0.000001152 15 6 -0.000004210 0.000003489 0.000000884 16 6 -0.000000914 0.000003266 0.000001191 17 6 -0.000000330 0.000004224 0.000001620 18 6 -0.000001123 0.000001817 0.000000541 19 6 -0.000003306 -0.000005994 -0.000002769 20 6 -0.000001621 -0.000000230 -0.000000239 21 6 -0.000000875 0.000000021 -0.000000045 22 6 -0.000001335 -0.000001897 -0.000000901 23 6 -0.000002686 -0.000004069 -0.000001901 24 6 -0.000003517 -0.000004318 -0.000002024 25 6 -0.000002942 -0.000002412 -0.000001297 26 6 0.000000155 0.000000829 0.000000362 27 6 -0.000001332 -0.000000939 -0.000000537 28 6 -0.000001417 -0.000000853 -0.000000492 29 6 -0.000000129 0.000000995 0.000000370 30 6 0.000001362 0.000002784 0.000001224 31 6 0.000001422 0.000002698 0.000001218 32 1 0.000006791 -0.000006931 -0.000001930 33 1 0.000007033 0.000000916 0.000001150 34 1 -0.000001380 -0.000001225 -0.000000634 35 1 -0.000000127 0.000004903 0.000001900 36 1 0.000000167 0.000005061 0.000001999 37 1 0.000000209 0.000001686 0.000000680 38 1 -0.000000757 -0.000001678 -0.000000743 39 1 -0.000004564 -0.000005989 -0.000002867 40 1 -0.000003621 -0.000002580 -0.000001433 41 1 -0.000002412 -0.000002378 -0.000001207 42 1 -0.000000254 0.000001005 0.000000359 43 1 0.000002458 0.000004231 0.000001941 44 1 0.000004192 0.000002429 0.000001430 45 1 0.000003243 0.000000081 0.000000407 46 1 -0.000005236 0.000001799 0.000000104 47 1 -0.000005184 0.000005192 0.000001432 48 1 -0.000004413 0.000003582 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007742 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000016 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= -1.81D-10 DEPred=-3.84D-11 R= 4.70D+00 Trust test= 4.70D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.64088242D-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= 2.32587041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 -0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 0.00000 -0.00000 -0.00000 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00000 -0.00000 1.24525 D6 -0.84945 -0.00000 0.00000 -0.00000 -0.00000 -0.84945 D7 -2.93283 0.00000 0.00000 -0.00000 -0.00000 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.030924D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103398 6.707354 2 9 0 -1.696996 11.031350 3.033325 3 9 0 2.321669 9.168293 -0.073684 4 8 0 1.177101 8.315076 4.493226 5 7 0 1.079512 11.286943 4.980477 6 7 0 2.365787 11.070332 5.323354 7 7 0 2.157544 13.025840 4.211449 8 7 0 -0.480710 7.326360 6.511799 9 7 0 3.577550 4.015341 12.028173 10 6 0 2.968097 12.140432 4.841974 11 6 0 0.976260 12.449061 4.316292 12 6 0 0.046942 10.313916 5.241101 13 6 0 0.063433 9.133609 4.239869 14 6 0 -1.258357 8.319589 4.396131 15 6 0 -1.263093 7.089973 3.487262 16 6 0 -1.428191 7.895642 5.824562 17 6 0 -2.170592 7.374855 8.072478 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820989 4.525323 11.312753 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209795 6.269715 10.078390 22 6 0 0.686038 5.658889 10.933817 23 6 0 1.889908 5.153192 10.432339 24 6 0 2.181803 5.265582 9.070274 25 6 0 1.276025 5.876152 8.223192 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221565 9.170867 1.995441 28 6 0 1.318243 9.627099 0.694053 29 6 0 0.425101 10.532920 0.153629 30 6 0 -0.603146 11.000371 0.960314 31 6 0 -0.697120 10.542557 2.259209 32 1 0 4.028957 12.289669 4.956890 33 1 0 0.036025 12.825310 3.949084 34 1 0 0.990440 7.853033 5.328554 35 1 0 -2.085188 8.975610 4.125584 36 1 0 -2.727390 7.232307 8.982242 37 1 0 -1.128358 6.670683 10.482275 38 1 0 0.463835 5.576358 11.987634 39 1 0 3.111390 4.873711 8.683872 40 1 0 1.495484 5.957910 7.169251 41 1 0 1.937454 8.463521 2.382124 42 1 0 0.535740 10.864244 -0.867926 43 1 0 -1.327369 11.713826 0.596300 44 1 0 -0.907519 10.831621 5.209940 45 1 0 0.199422 9.921294 6.243553 46 1 0 -0.412952 6.452166 3.721823 47 1 0 -2.178849 6.518886 3.627762 48 1 0 -1.198196 7.387812 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850269 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382848 3.400842 5.619268 3.013126 0.000000 6 N 6.202827 4.663899 5.722562 3.113442 1.348698 7 N 7.487724 4.497049 5.768013 4.819955 2.185708 8 N 2.551088 5.225522 7.390171 2.792944 4.523876 9 N 9.328286 12.567916 13.213065 9.001405 10.430072 10 C 7.365019 5.124877 5.780586 4.238235 2.077108 11 C 6.296687 3.286671 5.643177 4.142641 1.342506 12 C 3.966946 2.903499 5.893536 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752909 3.991088 5.463539 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301392 17 C 1.711817 6.243982 9.474005 4.990201 5.952149 18 C 2.538354 6.275261 8.760107 4.096684 5.467549 19 C 8.171469 11.458163 12.306804 7.973113 9.426025 20 C 3.975386 7.547046 9.487657 4.770106 6.243071 21 C 4.688070 8.632374 10.857010 6.107457 7.267985 22 C 6.059508 9.846825 11.668602 6.984102 8.201955 23 C 6.748948 10.107622 11.255397 6.765993 8.246359 24 C 6.284007 9.205103 9.942972 5.590904 7.361948 25 C 4.971932 7.896179 8.987197 4.457665 6.311139 26 C 5.204328 2.363644 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741325 3.611699 2.347519 4.931170 4.929023 30 C 6.834388 2.344108 3.602805 4.781377 4.367514 31 C 5.531731 1.355701 4.055130 3.669497 3.334041 32 H 8.284734 6.170090 6.161533 4.913803 3.115324 33 H 6.208107 2.657117 5.897508 4.684054 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133306 10.547551 6.047206 6.851765 37 H 4.410327 8.650181 11.382839 6.624793 7.513610 38 H 6.752839 10.705409 12.721200 8.010960 9.060358 39 H 7.106810 9.641877 9.785800 5.757255 7.679401 40 H 4.915329 7.282692 7.965504 3.580322 5.776015 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765272 4.498088 2.587781 5.970893 5.888818 43 H 7.270613 2.557633 4.499343 5.745425 5.019593 44 H 3.696780 2.323966 6.411785 3.345492 2.051405 45 H 3.625327 3.890269 6.706595 2.568937 2.057891 46 H 4.223600 4.805385 5.409378 2.567833 5.214089 47 H 3.538153 4.576884 6.401149 3.903553 5.931368 48 H 4.648452 3.724712 4.678645 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688502 0.000000 9 N 9.807949 12.012771 7.606754 0.000000 10 C 1.318946 1.355915 6.152875 10.864160 0.000000 11 C 2.201330 1.318749 5.760649 11.720386 2.083028 12 C 2.440485 3.587388 3.289161 9.909671 3.468228 13 C 3.197759 4.419906 2.953626 9.960088 4.223811 14 C 4.643355 5.818185 2.463187 10.008027 5.714939 15 C 5.690628 6.889102 3.133022 10.287484 6.726466 16 C 4.972336 6.463633 1.301575 8.865606 6.189593 17 C 6.464747 8.097773 2.300820 7.744352 7.717059 18 C 5.742083 7.617916 1.376355 6.843682 7.046262 19 C 8.883538 11.096281 6.464997 1.159436 9.994123 20 C 6.221874 8.289709 2.455756 5.377742 7.517189 21 C 7.231176 9.255837 3.729674 4.819526 8.484360 22 C 7.973867 10.081047 4.867854 3.501387 9.183067 23 C 7.832032 10.037414 5.070811 2.586412 9.013112 24 C 6.911467 9.155893 4.228662 3.501482 8.109275 25 C 6.047821 8.245556 2.849226 4.820530 7.316894 26 C 3.619705 4.165591 4.409661 11.309556 4.257377 27 C 3.999027 4.543959 5.166956 11.523273 4.468942 28 C 4.960917 4.962655 6.509670 12.847512 5.122901 29 C 5.548074 5.067733 7.178359 13.907608 5.570593 30 C 5.277838 4.721633 6.658253 13.739227 5.396369 31 C 4.364508 4.257587 5.336222 12.502399 4.760010 32 H 2.094568 2.144718 6.883987 10.893636 1.077452 33 H 3.224338 2.147066 6.088758 12.467142 3.140598 34 H 3.498945 5.419224 1.960035 8.142844 4.746543 35 H 5.062972 5.866217 3.314875 10.914292 6.005414 36 H 7.352437 8.954779 3.340584 7.705766 8.583127 37 H 7.627609 9.513592 4.076033 5.620160 8.860705 38 H 8.843856 10.901031 5.825757 3.483337 10.020920 39 H 7.088520 9.347171 4.861746 3.484027 8.221067 40 H 5.504690 7.690419 2.492036 5.631846 6.768189 41 H 3.953450 4.920328 4.918828 10.748138 4.542330 42 H 6.459372 5.753503 8.246826 14.915409 6.336243 43 H 6.033119 5.189923 7.413488 14.629170 6.054648 44 H 3.283957 3.899512 3.763490 10.633241 4.107162 45 H 2.619196 4.195461 2.695963 8.930501 3.815043 46 H 5.622610 7.075335 2.924513 9.531929 6.711378 47 H 6.651647 7.841266 3.442871 10.486695 7.717975 48 H 5.879066 6.795458 4.132725 11.228105 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528858 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892144 2.503748 1.499663 2.477767 17 C 7.054018 4.644592 4.772104 3.903873 4.682833 18 C 6.703062 4.263565 4.238173 3.656467 4.325930 19 C 10.730290 8.835616 8.880659 8.881283 9.192141 20 C 7.544527 5.242674 5.249535 4.912656 5.438143 21 C 8.531871 6.310376 6.508830 6.131031 6.724971 22 C 9.485900 7.381378 7.567711 7.321293 7.829323 23 C 9.564020 7.548414 7.584617 7.508226 7.869347 24 C 8.698049 6.686246 6.540790 6.558146 6.809239 25 C 7.652245 5.486097 5.286612 5.199988 5.509039 26 C 3.290238 2.527701 1.516850 2.516212 3.004203 27 C 4.024062 3.636015 2.525889 3.554996 3.567797 28 C 4.604458 4.771118 3.793533 4.696150 4.571905 29 C 4.615531 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383945 3.832051 4.406896 4.702362 31 C 3.265968 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118614 6.635636 7.563229 33 H 1.077241 2.824275 3.703237 4.709225 5.898736 34 H 4.706203 2.637002 1.919493 2.478745 3.008493 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918499 5.584744 5.821833 4.936867 5.688517 37 H 8.708526 6.490331 6.815718 6.306897 7.008864 38 H 10.312426 8.254331 8.534766 8.253617 8.805092 39 H 9.001137 7.130172 6.869202 7.025204 7.145115 40 H 7.109431 4.979038 4.551606 4.566329 4.737970 41 H 4.533148 3.895093 2.722534 3.780231 3.653966 42 H 5.438916 6.153210 5.413662 6.115909 6.037266 43 H 4.436847 5.042088 4.676264 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686072 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827998 7.187682 6.529847 10.533354 7.362483 28 C 6.071488 8.466743 7.874491 11.876159 8.738691 29 C 6.522990 8.911743 8.507681 12.897966 9.517531 30 C 5.829318 8.135363 7.910536 12.681638 9.046931 31 C 4.500262 6.782296 6.560242 11.425885 7.714577 32 H 7.059801 8.502746 7.734131 10.106495 8.040418 33 H 5.473845 7.181852 7.017165 11.439818 8.010365 34 H 2.469335 4.213063 3.202407 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847724 7.102209 6.268093 9.800315 6.919762 42 H 7.580172 9.971504 9.579682 13.920245 10.585972 43 H 6.474829 8.685098 8.601758 13.554549 9.808965 44 H 3.044475 4.662479 4.599493 9.534961 5.743864 45 H 2.632098 3.930176 3.455487 7.854037 4.314688 46 H 2.745149 4.782139 4.140272 8.473094 5.014247 47 H 2.699051 4.526396 4.395801 9.382524 5.560969 48 H 3.427901 5.713551 5.374892 10.150502 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053644 8.998999 7.884241 6.673710 27 C 8.706293 9.618490 9.368545 8.137971 7.045778 28 C 10.083289 10.999961 10.732048 9.483125 8.411856 29 C 10.820300 11.833711 11.693545 10.504161 9.355608 30 C 10.279745 11.387018 11.407194 10.315775 9.085059 31 C 8.923802 10.050480 10.126105 9.084342 7.825453 32 H 8.968647 9.532366 9.245830 8.346838 7.705878 33 H 8.978009 10.028290 10.214248 9.379789 8.252054 34 H 5.148631 6.027097 5.843527 4.702629 3.516894 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909709 4.235065 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086443 8.704395 7.417403 6.422619 42 H 11.894846 12.899591 12.733651 11.524858 10.396033 43 H 10.990784 12.148264 12.253181 11.211707 9.951159 44 H 6.708175 7.877775 8.206315 7.444923 6.197114 45 H 5.311070 6.356372 6.567988 5.796192 4.630466 46 H 6.362429 7.338251 7.212595 6.061903 4.842185 47 H 6.749064 7.894657 8.045009 7.085690 5.785088 48 H 7.780553 8.868226 8.852723 7.736818 6.467275 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137101 5.136006 5.710432 6.256618 6.252303 33 H 3.395678 4.310125 4.740028 4.451057 3.559732 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234973 8.256370 9.528707 9.938644 9.113838 37 H 8.326479 9.154202 10.513589 11.136024 10.473290 38 H 10.034385 10.646059 12.028445 12.830147 12.335322 39 H 8.099965 8.171420 9.468226 10.583376 10.535042 40 H 5.844651 6.096428 7.444633 8.443659 8.269315 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360038 3.611561 4.716421 5.485151 5.324310 47 H 3.995878 4.610888 5.522435 5.912919 5.448103 48 H 2.664135 3.038784 3.795158 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715391 0.000000 33 H 2.933282 4.152841 0.000000 34 H 4.416138 5.390218 5.247608 0.000000 35 H 2.804533 7.004057 4.398964 3.488095 0.000000 36 H 7.763949 9.350325 8.015661 5.249476 5.199871 37 H 9.099241 9.418109 9.050846 5.696324 6.829037 38 H 10.984225 10.354226 10.832757 7.057189 8.936681 39 H 9.376399 8.350375 9.752129 4.963159 8.037910 40 H 7.066471 7.169672 7.724033 2.689745 5.584947 41 H 3.358345 5.063913 5.009592 3.154517 4.414016 42 H 3.376745 6.939948 5.224852 6.904383 5.947381 43 H 2.129402 6.930842 3.786212 6.532395 4.530779 44 H 2.972312 5.153517 2.540636 3.533879 2.451021 45 H 4.130950 4.682952 3.704673 2.395962 3.255695 46 H 4.353307 7.438574 6.392980 2.552160 3.054041 47 H 4.500931 8.579357 6.691779 3.836279 2.508405 48 H 3.199533 7.594374 5.775820 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844542 10.137706 7.346897 5.421255 42 H 10.993852 12.214019 13.900803 11.565350 9.465170 43 H 9.610831 11.099793 13.062902 11.484711 9.181653 44 H 5.522431 6.720097 8.685363 7.982263 5.776364 45 H 4.826727 5.504202 7.207139 6.317659 4.271429 46 H 5.799763 6.801711 8.358195 6.287642 3.971294 47 H 5.429579 6.936205 8.818141 7.500499 5.133962 48 H 6.718147 8.072200 9.856835 7.990652 5.625357 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436788 6.187900 4.651743 4.332317 47 H 4.719870 6.816329 6.074716 4.766472 4.906620 48 H 3.315581 5.103889 4.705186 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840535892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442005109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2918 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000175 0.000005894 0.000002311 2 9 0.000002984 0.000004404 0.000002044 3 9 -0.000002877 -0.000002577 -0.000001356 4 8 -0.000001142 -0.000001390 -0.000000653 5 7 0.000004891 -0.000001285 -0.000000003 6 7 0.000004770 -0.000003858 -0.000000898 7 7 0.000007599 -0.000003248 -0.000000370 8 7 -0.000001479 0.000001301 0.000000326 9 7 -0.000003659 -0.000007657 -0.000003367 10 6 0.000006452 -0.000004856 -0.000001188 11 6 0.000006629 -0.000000929 0.000000386 12 6 0.000003231 0.000000576 0.000000602 13 6 0.000000285 0.000000800 0.000000303 14 6 -0.000001190 0.000003255 0.000001166 15 6 -0.000004203 0.000003486 0.000000879 16 6 -0.000000996 0.000003312 0.000001132 17 6 -0.000000233 0.000004226 0.000001606 18 6 -0.000001139 0.000001773 0.000000643 19 6 -0.000003407 -0.000005912 -0.000002872 20 6 -0.000001653 -0.000000199 -0.000000267 21 6 -0.000000838 0.000000028 -0.000000064 22 6 -0.000001287 -0.000001888 -0.000000924 23 6 -0.000002685 -0.000004084 -0.000001837 24 6 -0.000003543 -0.000004339 -0.000002006 25 6 -0.000002960 -0.000002426 -0.000001283 26 6 0.000000108 0.000000883 0.000000313 27 6 -0.000001379 -0.000000915 -0.000000483 28 6 -0.000001446 -0.000000839 -0.000000476 29 6 -0.000000140 0.000001010 0.000000360 30 6 0.000001356 0.000002764 0.000001277 31 6 0.000001505 0.000002619 0.000001223 32 1 0.000006803 -0.000006930 -0.000001921 33 1 0.000007095 0.000000877 0.000001172 34 1 -0.000001369 -0.000001215 -0.000000646 35 1 -0.000000124 0.000004893 0.000001910 36 1 0.000000173 0.000005062 0.000002007 37 1 0.000000211 0.000001715 0.000000683 38 1 -0.000000753 -0.000001653 -0.000000759 39 1 -0.000004574 -0.000006011 -0.000002883 40 1 -0.000003627 -0.000002601 -0.000001442 41 1 -0.000002404 -0.000002376 -0.000001209 42 1 -0.000000253 0.000001003 0.000000357 43 1 0.000002451 0.000004233 0.000001931 44 1 0.000004226 0.000002414 0.000001435 45 1 0.000003255 0.000000090 0.000000412 46 1 -0.000005245 0.000001803 0.000000100 47 1 -0.000005183 0.000005190 0.000001431 48 1 -0.000004411 0.000003575 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007657 RMS 0.000002882 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 0.000000035 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 Trust test= 0.00D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.16490804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.610280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103430 6.707364 2 9 0 -1.697006 11.031335 3.033310 3 9 0 2.321692 9.168303 -0.073670 4 8 0 1.177107 8.315090 4.493237 5 7 0 1.079491 11.286957 4.980480 6 7 0 2.365764 11.070361 5.323373 7 7 0 2.157514 13.025860 4.211452 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577538 4.015295 12.028153 10 6 0 2.968068 12.140464 4.841993 11 6 0 0.976235 12.449070 4.316285 12 6 0 0.046928 10.313923 5.241099 13 6 0 0.063434 9.133613 4.239871 14 6 0 -1.258351 8.319583 4.396129 15 6 0 -1.263071 7.089962 3.487266 16 6 0 -1.428187 7.895643 5.824561 17 6 0 -2.170577 7.374888 8.072489 18 6 0 -0.877305 7.027780 7.795509 19 6 0 2.820980 4.525288 11.312738 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209765 6.269762 10.078398 22 6 0 0.686064 5.658926 10.933821 23 6 0 1.889904 5.153169 10.432329 24 6 0 2.181772 5.265511 9.070254 25 6 0 1.275998 5.876093 8.223176 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221577 9.170874 1.995449 28 6 0 1.318258 9.627103 0.694059 29 6 0 0.425111 10.532913 0.153628 30 6 0 -0.603145 11.000358 0.960306 31 6 0 -0.697122 10.542547 2.259202 32 1 0 4.028926 12.289713 4.956920 33 1 0 0.036000 12.825307 3.949064 34 1 0 0.990443 7.853042 5.328561 35 1 0 -2.085186 8.975596 4.125575 36 1 0 -2.727370 7.232353 8.982258 37 1 0 -1.128302 6.670778 10.482293 38 1 0 0.463883 5.576432 11.987646 39 1 0 3.111335 4.873594 8.683842 40 1 0 1.495435 5.957815 7.169228 41 1 0 1.937471 8.463535 2.382138 42 1 0 0.535753 10.864235 -0.867928 43 1 0 -1.327372 11.713805 0.596286 44 1 0 -0.907538 10.831619 5.209931 45 1 0 0.199405 9.921304 6.243553 46 1 0 -0.412928 6.452163 3.721837 47 1 0 -2.178825 6.518869 3.627762 48 1 0 -1.198170 7.387797 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850253 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215436 4.784840 0.000000 5 N 5.382813 3.400845 5.619270 3.013126 0.000000 6 N 6.202792 4.663905 5.722574 3.113446 1.348698 7 N 7.487688 4.497052 5.768013 4.819953 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523886 9 N 9.328285 12.567929 13.213054 9.001404 10.430101 10 C 7.364982 5.124882 5.780596 4.238237 2.077108 11 C 6.296653 3.286672 5.643172 4.142638 1.342506 12 C 3.966914 2.903500 5.893536 2.414940 1.442534 13 C 3.993450 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066479 5.789312 2.437398 3.822601 15 C 3.752928 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301387 17 C 1.711817 6.243973 9.474003 4.990192 5.952121 18 C 2.538353 6.275261 8.760103 4.096679 5.467543 19 C 8.171468 11.458175 12.306794 7.973112 9.426052 20 C 3.975386 7.547051 9.487651 4.770102 6.243076 21 C 4.688071 8.632365 10.856993 6.107438 7.267957 22 C 6.059508 9.846820 11.668585 6.984086 8.201938 23 C 6.748947 10.107632 11.255388 6.765991 8.246380 24 C 6.284004 9.205125 9.942973 5.590918 7.362003 25 C 4.971930 7.896200 8.987201 4.457682 6.311192 26 C 5.204319 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741321 3.611699 2.347519 4.931171 4.929026 30 C 6.834380 2.344107 3.602805 4.781377 4.367517 31 C 5.531721 1.355701 4.055130 3.669497 3.334044 32 H 8.284697 6.170096 6.161549 4.913807 3.115324 33 H 6.208075 2.657113 5.897496 4.684047 2.125844 34 H 4.137659 4.753115 5.717188 0.972676 3.452660 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133295 10.547548 6.047195 6.851732 37 H 4.410329 8.650158 11.382814 6.624762 7.513548 38 H 6.752841 10.705397 12.721177 8.010936 9.060322 39 H 7.106807 9.641910 9.785810 5.757283 7.679486 40 H 4.915325 7.282726 7.965520 3.580364 5.776104 41 H 6.501103 4.497448 2.583664 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888821 43 H 7.270604 2.557632 4.499343 5.745425 5.019596 44 H 3.696745 2.323968 6.411785 3.345492 2.051405 45 H 3.625290 3.890270 6.706596 2.568936 2.057891 46 H 4.223616 4.805387 5.409384 2.567834 5.214090 47 H 3.538185 4.576884 6.401152 3.903554 5.931368 48 H 4.648470 3.724715 4.678646 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688512 0.000000 9 N 9.807978 12.012808 7.606752 0.000000 10 C 1.318946 1.355915 6.152884 10.864195 0.000000 11 C 2.201330 1.318749 5.760659 11.720420 2.083028 12 C 2.440485 3.587388 3.289172 9.909694 3.468227 13 C 3.197764 4.419905 2.953630 9.960093 4.223814 14 C 4.643358 5.818185 2.463185 10.008023 5.714941 15 C 5.690633 6.889102 3.133010 10.287460 6.726470 16 C 4.972332 6.463629 1.301575 8.865604 6.189589 17 C 6.464716 8.097744 2.300820 7.744351 7.717027 18 C 5.742073 7.617909 1.376355 6.843681 7.046253 19 C 8.883563 11.096313 6.464995 1.159436 9.994152 20 C 6.221875 8.289714 2.455755 5.377741 7.517191 21 C 7.231138 9.255804 3.729671 4.819526 8.484321 22 C 7.973841 10.081028 4.867851 3.501386 9.183041 23 C 7.832051 10.037438 5.070809 2.586411 9.013134 24 C 6.911531 9.155957 4.228662 3.501481 8.109342 25 C 6.047881 8.245614 2.849227 4.820530 7.316956 26 C 3.619714 4.165591 4.409663 11.309558 4.257384 27 C 3.999037 4.543959 5.166956 11.523268 4.468950 28 C 4.960928 4.962656 6.509669 12.847506 5.122911 29 C 5.548085 5.067736 7.178359 13.907606 5.570603 30 C 5.277848 4.721636 6.658255 13.739231 5.396379 31 C 4.364516 4.257590 5.336225 12.502406 4.760017 32 H 2.094568 2.144718 6.883996 10.893672 1.077452 33 H 3.224338 2.147066 6.088767 12.467176 3.140598 34 H 3.498954 5.419228 1.960035 8.142844 4.746550 35 H 5.062974 5.866218 3.314876 10.914292 6.005416 36 H 7.352397 8.954741 3.340584 7.705764 8.583086 37 H 7.627534 9.513522 4.076028 5.620161 8.860626 38 H 8.843808 10.900988 5.825753 3.483337 10.020869 39 H 7.088621 9.347271 4.861747 3.484027 8.221176 40 H 5.504796 7.690516 2.492038 5.631846 6.768295 41 H 3.953460 4.920327 4.918827 10.748129 4.542337 42 H 6.459384 5.753506 8.246826 14.915407 6.336254 43 H 6.033127 5.189928 7.413491 14.629176 6.054657 44 H 3.283956 3.899512 3.763500 10.633266 4.107162 45 H 2.619193 4.195461 2.695976 8.930528 3.815041 46 H 5.622616 7.075337 2.924496 9.531896 6.711383 47 H 6.651651 7.841266 3.442859 10.486666 7.717978 48 H 5.879072 6.795459 4.132714 11.228079 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053993 4.644569 4.772094 3.903874 4.682843 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730319 8.835636 8.880663 8.881278 9.192118 20 C 7.544534 5.242679 5.249535 4.912654 5.438132 21 C 8.531845 6.310356 6.508816 6.131026 6.724969 22 C 9.485886 7.381367 7.567700 7.321288 7.829315 23 C 9.564044 7.548431 7.584620 7.508222 7.869327 24 C 8.698106 6.686288 6.540808 6.558144 6.809209 25 C 7.652299 5.486140 5.286631 5.199987 5.509010 26 C 3.290235 2.527701 1.516850 2.516212 3.004204 27 C 4.024058 3.636015 2.525889 3.554997 3.567799 28 C 4.604454 4.771118 3.793533 4.696152 4.571908 29 C 4.615529 5.106206 4.334308 5.072641 5.081044 30 C 3.981935 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563235 33 H 1.077241 2.824274 3.703231 4.709220 5.898730 34 H 4.706206 2.637007 1.919493 2.478743 3.008485 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918467 5.584717 5.821822 4.936868 5.688531 37 H 8.708466 6.490284 6.815690 6.306890 7.008871 38 H 10.312392 8.254306 8.534747 8.253611 8.805089 39 H 9.001224 7.130235 6.869232 7.025203 7.145076 40 H 7.109517 4.979109 4.551643 4.566329 4.737928 41 H 4.533143 3.895092 2.722534 3.780233 3.653968 42 H 5.438914 6.153210 5.413663 6.115910 6.037269 43 H 4.436847 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184338 4.175263 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753468 2.446477 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827998 7.187677 6.529844 10.533349 7.362479 28 C 6.071488 8.466739 7.874488 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135357 7.910534 12.681641 9.046931 31 C 4.500261 6.782289 6.560240 11.425890 7.714578 32 H 7.059797 8.502712 7.734120 10.106525 8.040419 33 H 5.473839 7.181830 7.017163 11.439848 8.010374 34 H 2.469332 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718320 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971500 9.579679 13.920242 10.585970 43 H 6.474828 8.685091 8.601756 13.554555 9.808966 44 H 3.044471 4.662456 4.599491 9.534984 5.743871 45 H 2.632093 3.930147 3.455481 7.854062 4.314696 46 H 2.745148 4.782147 4.140264 8.473063 5.014231 47 H 2.699053 4.526415 4.395800 9.382498 5.560959 48 H 3.427902 5.713561 5.374888 10.150478 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015425 9.053633 8.998999 7.884255 6.673725 27 C 8.706277 9.618475 9.368541 8.137979 7.045788 28 C 10.083273 10.999946 10.732043 9.483131 8.411864 29 C 10.820286 11.833698 11.693543 10.504171 9.355618 30 C 10.279733 11.387009 11.407197 10.315789 9.085074 31 C 8.923790 10.050471 10.126109 9.084358 7.825470 32 H 8.968603 9.532334 9.245851 8.346910 7.705943 33 H 8.977990 10.028281 10.214273 9.379842 8.252103 34 H 5.148614 6.027083 5.843525 4.702643 3.516911 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909715 4.235068 5.267345 5.289224 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704387 7.417408 6.422626 42 H 11.894832 12.899578 12.733648 11.524867 10.396042 43 H 10.990774 12.148256 12.253185 11.211723 9.951175 44 H 6.708159 7.877769 8.206333 7.444964 6.197154 45 H 5.311046 6.356360 6.568009 5.796243 4.630518 46 H 6.362423 7.338237 7.212567 6.061863 4.842147 47 H 6.749071 7.894656 8.044987 7.085650 5.785049 48 H 7.780549 8.868217 8.852702 7.736788 6.467247 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137110 5.136018 5.710446 6.256632 6.252315 33 H 3.395668 4.310114 4.740016 4.451046 3.559722 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039188 36 H 7.234964 8.256364 9.528702 9.938639 9.113831 37 H 8.326453 9.154176 10.513564 11.136000 10.473266 38 H 10.034366 10.646038 12.028424 12.830128 12.335305 39 H 8.099990 8.171438 9.468241 10.583395 10.535066 40 H 5.844682 6.096453 7.444654 8.443682 8.269341 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360041 3.611567 4.716427 5.485157 5.324314 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715400 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390226 5.247608 0.000000 35 H 2.804533 7.004060 4.398960 3.488094 0.000000 36 H 7.763941 9.350281 8.015633 5.249466 5.199872 37 H 9.099216 9.418024 9.050796 5.696296 6.829032 38 H 10.984209 10.354167 10.832731 7.057169 8.936679 39 H 9.376426 8.350493 9.752207 4.963185 8.037913 40 H 7.066500 7.169784 7.724108 2.689787 5.584951 41 H 3.358345 5.063924 5.009581 3.154516 4.414017 42 H 3.376745 6.939964 5.224841 6.904383 5.947381 43 H 2.129402 6.930853 3.786204 6.532395 4.530778 44 H 2.972312 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682950 3.704674 2.395968 3.255695 46 H 4.353310 7.438581 6.392975 2.552152 3.054041 47 H 4.500931 8.579363 6.691774 3.836273 2.508405 48 H 3.199535 7.594381 5.775814 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844516 10.137683 7.346912 5.421279 42 H 10.993848 12.213995 13.900784 11.565367 9.465190 43 H 9.610824 11.099770 13.062887 11.484737 9.181679 44 H 5.522405 6.720055 8.685344 7.982322 5.776425 45 H 4.826693 5.504148 7.207112 6.317731 4.271512 46 H 5.799774 6.801715 8.358188 6.287591 3.971239 47 H 5.429603 6.936229 8.818149 7.500444 5.133902 48 H 6.718160 8.072205 9.856830 7.990613 5.625318 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371170 6.436794 6.187904 4.651742 4.332314 47 H 4.719872 6.816331 6.074716 4.766470 4.906618 48 H 3.315580 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841634339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443103527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000086 0.000005919 0.000002313 2 9 0.000002974 0.000004362 0.000002074 3 9 -0.000002855 -0.000002599 -0.000001362 4 8 -0.000001033 -0.000001415 -0.000000737 5 7 0.000004852 -0.000001207 0.000000099 6 7 0.000004762 -0.000003909 -0.000001034 7 7 0.000007667 -0.000003154 -0.000000336 8 7 -0.000001543 0.000001314 0.000000381 9 7 -0.000003666 -0.000007628 -0.000003380 10 6 0.000006456 -0.000004840 -0.000001151 11 6 0.000006599 -0.000001124 0.000000318 12 6 0.000003243 0.000000605 0.000000616 13 6 0.000000143 0.000000794 0.000000312 14 6 -0.000001149 0.000003311 0.000001100 15 6 -0.000004217 0.000003460 0.000000865 16 6 -0.000000869 0.000003272 0.000001187 17 6 -0.000000191 0.000004137 0.000001560 18 6 -0.000001062 0.000001825 0.000000666 19 6 -0.000003258 -0.000006032 -0.000002725 20 6 -0.000001674 -0.000000193 -0.000000334 21 6 -0.000000844 0.000000023 -0.000000121 22 6 -0.000001428 -0.000001869 -0.000000873 23 6 -0.000002701 -0.000004064 -0.000001888 24 6 -0.000003486 -0.000004301 -0.000002108 25 6 -0.000003057 -0.000002358 -0.000001276 26 6 0.000000133 0.000000855 0.000000376 27 6 -0.000001357 -0.000000934 -0.000000499 28 6 -0.000001509 -0.000000780 -0.000000464 29 6 -0.000000106 0.000000961 0.000000363 30 6 0.000001367 0.000002768 0.000001265 31 6 0.000001471 0.000002704 0.000001232 32 1 0.000006812 -0.000006933 -0.000001928 33 1 0.000007111 0.000000930 0.000001183 34 1 -0.000001377 -0.000001247 -0.000000594 35 1 -0.000000148 0.000004911 0.000001901 36 1 0.000000153 0.000005077 0.000001986 37 1 0.000000211 0.000001658 0.000000687 38 1 -0.000000753 -0.000001684 -0.000000746 39 1 -0.000004549 -0.000005989 -0.000002869 40 1 -0.000003601 -0.000002579 -0.000001423 41 1 -0.000002400 -0.000002394 -0.000001215 42 1 -0.000000260 0.000001003 0.000000368 43 1 0.000002459 0.000004232 0.000001935 44 1 0.000004205 0.000002437 0.000001420 45 1 0.000003235 0.000000084 0.000000407 46 1 -0.000005236 0.000001810 0.000000109 47 1 -0.000005188 0.000005192 0.000001436 48 1 -0.000004420 0.000003590 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007667 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.73D-11 DEPred=-1.61D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.94183320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 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D102 -0.00894 -0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.837693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103407 6.707356 2 9 0 -1.697000 11.031345 3.033320 3 9 0 2.321675 9.168297 -0.073680 4 8 0 1.177103 8.315080 4.493229 5 7 0 1.079507 11.286946 4.980478 6 7 0 2.365780 11.070338 5.323361 7 7 0 2.157538 13.025844 4.211451 8 7 0 -0.480710 7.326358 6.511798 9 7 0 3.577547 4.015329 12.028167 10 6 0 2.968090 12.140439 4.841982 11 6 0 0.976255 12.449062 4.316289 12 6 0 0.046938 10.313918 5.241100 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263087 7.089970 3.487263 16 6 0 -1.428190 7.895642 5.824561 17 6 0 -2.170588 7.374864 8.072481 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820987 4.525314 11.312749 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209787 6.269728 10.078392 22 6 0 0.686045 5.658899 10.933818 23 6 0 1.889907 5.153187 10.432336 24 6 0 2.181795 5.265563 9.070268 25 6 0 1.276018 5.876137 8.223187 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221568 9.170870 1.995443 28 6 0 1.318247 9.627101 0.694055 29 6 0 0.425103 10.532918 0.153629 30 6 0 -0.603147 11.000368 0.960312 31 6 0 -0.697121 10.542554 2.259207 32 1 0 4.028949 12.289679 4.956902 33 1 0 0.036021 12.825309 3.949077 34 1 0 0.990441 7.853036 5.328556 35 1 0 -2.085188 8.975606 4.125581 36 1 0 -2.727384 7.232320 8.982246 37 1 0 -1.128343 6.670708 10.482280 38 1 0 0.463848 5.576378 11.987637 39 1 0 3.111375 4.873680 8.683864 40 1 0 1.495471 5.957885 7.169245 41 1 0 1.937459 8.463526 2.382128 42 1 0 0.535743 10.864242 -0.867926 43 1 0 -1.327371 11.713820 0.596296 44 1 0 -0.907525 10.831621 5.209936 45 1 0 0.199415 9.921297 6.243553 46 1 0 -0.412945 6.452165 3.721827 47 1 0 -2.178842 6.518880 3.627762 48 1 0 -1.198189 7.387808 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850263 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382838 3.400845 5.619268 3.013125 0.000000 6 N 6.202817 4.663903 5.722565 3.113442 1.348698 7 N 7.487714 4.497053 5.768011 4.819953 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523878 9 N 9.328286 12.567919 13.213061 9.001404 10.430079 10 C 7.365008 5.124881 5.780589 4.238235 2.077108 11 C 6.296678 3.286674 5.643173 4.142639 1.342506 12 C 3.966937 2.903499 5.893535 2.414940 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752914 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301390 17 C 1.711817 6.243979 9.474005 4.990199 5.952141 18 C 2.538354 6.275261 8.760106 4.096683 5.467546 19 C 8.171469 11.458166 12.306801 7.973113 9.426031 20 C 3.975386 7.547047 9.487655 4.770105 6.243071 21 C 4.688071 8.632371 10.857006 6.107453 7.267977 22 C 6.059508 9.846823 11.668598 6.984098 8.201949 23 C 6.748947 10.107625 11.255395 6.765992 8.246363 24 C 6.284006 9.205109 9.942972 5.590908 7.361961 25 C 4.971932 7.896184 8.987198 4.457670 6.311152 26 C 5.204325 2.363643 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834385 2.344107 3.602805 4.781377 4.367515 31 C 5.531728 1.355701 4.055130 3.669497 3.334043 32 H 8.284723 6.170095 6.161539 4.913803 3.115324 33 H 6.208100 2.657119 5.897502 4.684051 2.125844 34 H 4.137665 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133302 10.547550 6.047203 6.851756 37 H 4.410328 8.650175 11.382832 6.624785 7.513593 38 H 6.752839 10.705406 12.721194 8.010953 9.060348 39 H 7.106809 9.641885 9.785803 5.757262 7.679423 40 H 4.915328 7.282701 7.965508 3.580333 5.776038 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498088 2.587781 5.970892 5.888819 43 H 7.270610 2.557633 4.499343 5.745425 5.019595 44 H 3.696771 2.323966 6.411784 3.345492 2.051405 45 H 3.625316 3.890269 6.706596 2.568937 2.057891 46 H 4.223604 4.805385 5.409380 2.567833 5.214089 47 H 3.538162 4.576884 6.401151 3.903554 5.931368 48 H 4.648456 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688504 0.000000 9 N 9.807954 12.012779 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864166 0.000000 11 C 2.201330 1.318749 5.760651 11.720394 2.083028 12 C 2.440485 3.587388 3.289164 9.909678 3.468228 13 C 3.197760 4.419906 2.953627 9.960089 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690630 6.889102 3.133019 10.287477 6.726467 16 C 4.972334 6.463632 1.301575 8.865605 6.189591 17 C 6.464737 8.097765 2.300819 7.744352 7.717049 18 C 5.742078 7.617913 1.376355 6.843681 7.046258 19 C 8.883542 11.096287 6.464996 1.159436 9.994128 20 C 6.221872 8.289709 2.455755 5.377742 7.517187 21 C 7.231164 9.255827 3.729673 4.819526 8.484347 22 C 7.973858 10.081040 4.867853 3.501386 9.183058 23 C 7.832035 10.037418 5.070810 2.586411 9.013115 24 C 6.911482 9.155908 4.228662 3.501482 8.109290 25 C 6.047835 8.245570 2.849226 4.820530 7.316908 26 C 3.619709 4.165591 4.409662 11.309557 4.257380 27 C 3.999030 4.543958 5.166956 11.523271 4.468944 28 C 4.960921 4.962655 6.509670 12.847510 5.122904 29 C 5.548079 5.067735 7.178359 13.907607 5.570598 30 C 5.277843 4.721636 6.658254 13.739228 5.396375 31 C 4.364511 4.257590 5.336223 12.502401 4.760014 32 H 2.094568 2.144718 6.883987 10.893641 1.077452 33 H 3.224338 2.147066 6.088761 12.467151 3.140598 34 H 3.498945 5.419223 1.960036 8.142844 4.746543 35 H 5.062973 5.866219 3.314875 10.914292 6.005415 36 H 7.352425 8.954768 3.340584 7.705766 8.583114 37 H 7.627587 9.513572 4.076031 5.620160 8.860682 38 H 8.843841 10.901018 5.825756 3.483337 10.020904 39 H 7.088545 9.347195 4.861746 3.484027 8.221093 40 H 5.504716 7.690443 2.492036 5.631846 6.768215 41 H 3.953452 4.920326 4.918828 10.748135 4.542331 42 H 6.459377 5.753505 8.246826 14.915408 6.336248 43 H 6.033123 5.189927 7.413489 14.629171 6.054654 44 H 3.283957 3.899512 3.763494 10.633249 4.107162 45 H 2.619195 4.195461 2.695966 8.930509 3.815043 46 H 5.622611 7.075335 2.924508 9.531919 6.711379 47 H 6.651647 7.841266 3.442868 10.486686 7.717976 48 H 5.879068 6.795459 4.132722 11.228097 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054012 4.644586 4.772101 3.903873 4.682835 18 C 6.703061 4.263564 4.238173 3.656466 4.325929 19 C 10.730296 8.835621 8.880660 8.881281 9.192135 20 C 7.544528 5.242675 5.249535 4.912655 5.438140 21 C 8.531864 6.310371 6.508827 6.131030 6.724970 22 C 9.485896 7.381375 7.567708 7.321292 7.829320 23 C 9.564026 7.548418 7.584618 7.508225 7.869342 24 C 8.698063 6.686257 6.540795 6.558145 6.809230 25 C 7.652259 5.486109 5.286617 5.199987 5.509031 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024059 3.636015 2.525889 3.554996 3.567798 28 C 4.604455 4.771117 3.793533 4.696151 4.571907 29 C 4.615530 5.106205 4.334308 5.072640 5.081043 30 C 3.981936 4.383945 3.832050 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118615 6.635637 7.563231 33 H 1.077240 2.824275 3.703235 4.709224 5.898735 34 H 4.706203 2.637004 1.919493 2.478745 3.008491 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918491 5.584737 5.821830 4.936867 5.688521 37 H 8.708510 6.490319 6.815711 6.306895 7.008866 38 H 10.312416 8.254324 8.534761 8.253615 8.805091 39 H 9.001159 7.130189 6.869210 7.025204 7.145104 40 H 7.109453 4.979057 4.551615 4.566329 4.737958 41 H 4.533144 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153210 5.413662 6.115909 6.037267 43 H 4.436848 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071488 8.466741 7.874490 11.876157 8.738690 29 C 6.522989 8.911741 8.507680 12.897966 9.517530 30 C 5.829317 8.135361 7.910535 12.681639 9.046930 31 C 4.500261 6.782294 6.560241 11.425886 7.714577 32 H 7.059799 8.502735 7.734125 10.106499 8.040415 33 H 5.473844 7.181847 7.017166 11.439826 8.010368 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800312 6.919760 42 H 7.580172 9.971503 9.579681 13.920244 10.585971 43 H 6.474828 8.685095 8.601757 13.554550 9.808965 44 H 3.044475 4.662474 4.599494 9.534969 5.743867 45 H 2.632096 3.930167 3.455485 7.854044 4.314690 46 H 2.745149 4.782141 4.140270 8.473085 5.014243 47 H 2.699052 4.526401 4.395801 9.382516 5.560966 48 H 3.427902 5.713554 5.374891 10.150495 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053641 8.998999 7.884245 6.673714 27 C 8.706289 9.618485 9.368544 8.137973 7.045781 28 C 10.083285 10.999957 10.732047 9.483126 8.411858 29 C 10.820296 11.833707 11.693545 10.504164 9.355610 30 C 10.279741 11.387016 11.407195 10.315778 9.085063 31 C 8.923799 10.050477 10.126106 9.084346 7.825458 32 H 8.968632 9.532354 9.245831 8.346853 7.705892 33 H 8.978005 10.028288 10.214255 9.379803 8.252067 34 H 5.148627 6.027094 5.843526 4.702633 3.516899 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086439 8.704393 7.417404 6.422621 42 H 11.894842 12.899587 12.733650 11.524860 10.396035 43 H 10.990781 12.148261 12.253182 11.211711 9.951163 44 H 6.708172 7.877775 8.206321 7.444935 6.197126 45 H 5.311064 6.356369 6.567994 5.796206 4.630480 46 H 6.362427 7.338247 7.212587 6.061892 4.842174 47 H 6.749066 7.894656 8.045003 7.085678 5.785077 48 H 7.780552 8.868224 8.852717 7.736809 6.467267 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137105 5.136010 5.710437 6.256625 6.252310 33 H 3.395674 4.310120 4.740022 4.451052 3.559728 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039188 36 H 7.234970 8.256368 9.528705 9.938642 9.113836 37 H 8.326472 9.154195 10.513582 11.136018 10.473284 38 H 10.034380 10.646053 12.028439 12.830142 12.335317 39 H 8.099972 8.171425 9.468229 10.583381 10.535048 40 H 5.844659 6.096435 7.444638 8.443665 8.269321 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611563 4.716423 5.485153 5.324311 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715396 0.000000 33 H 2.933280 4.152841 0.000000 34 H 4.416138 5.390219 5.247607 0.000000 35 H 2.804533 7.004059 4.398965 3.488095 0.000000 36 H 7.763946 9.350311 8.015655 5.249473 5.199871 37 H 9.099234 9.418083 9.050834 5.696317 6.829036 38 H 10.984220 10.354206 10.832751 7.057183 8.936680 39 H 9.376406 8.350403 9.752149 4.963166 8.037910 40 H 7.066478 7.169699 7.724052 2.689756 5.584948 41 H 3.358345 5.063916 5.009586 3.154517 4.414017 42 H 3.376744 6.939956 5.224847 6.904383 5.947381 43 H 2.129402 6.930849 3.786210 6.532395 4.530778 44 H 2.972311 5.153516 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704673 2.395964 3.255694 46 H 4.353308 7.438575 6.392979 2.552158 3.054041 47 H 4.500931 8.579359 6.691779 3.836278 2.508405 48 H 3.199533 7.594377 5.775819 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844535 10.137700 7.346901 5.421262 42 H 10.993851 12.214012 13.900798 11.565354 9.465175 43 H 9.610829 11.099787 13.062898 11.484717 9.181659 44 H 5.522425 6.720087 8.685360 7.982280 5.776381 45 H 4.826717 5.504187 7.207132 6.317679 4.271451 46 H 5.799766 6.801712 8.358193 6.287628 3.971279 47 H 5.429585 6.936211 8.818142 7.500483 5.133945 48 H 6.718151 8.072202 9.856833 7.990641 5.625346 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371167 6.436790 6.187901 4.651743 4.332316 47 H 4.719871 6.816330 6.074716 4.766472 4.906619 48 H 3.315581 5.103890 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841293001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442762206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000003 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2739 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2087 326. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000308 0.000005849 0.000002303 2 9 0.000002977 0.000004433 0.000002041 3 9 -0.000002881 -0.000002571 -0.000001354 4 8 -0.000001182 -0.000001394 -0.000000611 5 7 0.000004797 -0.000001258 -0.000000083 6 7 0.000004902 -0.000003881 -0.000000793 7 7 0.000007493 -0.000003297 -0.000000391 8 7 -0.000001423 0.000001358 0.000000153 9 7 -0.000003763 -0.000007594 -0.000003461 10 6 0.000006426 -0.000004849 -0.000001222 11 6 0.000006739 -0.000000808 0.000000408 12 6 0.000003194 0.000000495 0.000000608 13 6 0.000000310 0.000000818 0.000000292 14 6 -0.000001192 0.000003232 0.000001254 15 6 -0.000004195 0.000003478 0.000000873 16 6 -0.000001126 0.000003361 0.000001054 17 6 -0.000000275 0.000004266 0.000001624 18 6 -0.000001263 0.000001719 0.000000801 19 6 -0.000003057 -0.000006141 -0.000002553 20 6 -0.000001631 -0.000000204 -0.000000257 21 6 -0.000000829 0.000000026 -0.000000046 22 6 -0.000001441 -0.000001807 -0.000000885 23 6 -0.000002846 -0.000003982 -0.000001963 24 6 -0.000003525 -0.000004328 -0.000002187 25 6 -0.000002935 -0.000002441 -0.000001283 26 6 0.000000123 0.000000891 0.000000291 27 6 -0.000001402 -0.000000903 -0.000000465 28 6 -0.000001431 -0.000000859 -0.000000485 29 6 -0.000000131 0.000001019 0.000000348 30 6 0.000001331 0.000002776 0.000001286 31 6 0.000001538 0.000002563 0.000001220 32 1 0.000006793 -0.000006938 -0.000001915 33 1 0.000007102 0.000000850 0.000001173 34 1 -0.000001351 -0.000001197 -0.000000671 35 1 -0.000000107 0.000004873 0.000001916 36 1 0.000000181 0.000005063 0.000002010 37 1 0.000000220 0.000001725 0.000000684 38 1 -0.000000732 -0.000001660 -0.000000735 39 1 -0.000004551 -0.000006034 -0.000002871 40 1 -0.000003625 -0.000002609 -0.000001451 41 1 -0.000002407 -0.000002367 -0.000001216 42 1 -0.000000252 0.000001006 0.000000352 43 1 0.000002446 0.000004238 0.000001925 44 1 0.000004251 0.000002404 0.000001443 45 1 0.000003266 0.000000106 0.000000415 46 1 -0.000005258 0.000001808 0.000000093 47 1 -0.000005175 0.000005194 0.000001429 48 1 -0.000004411 0.000003572 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007594 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000056 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 4.55D-13 DEPred=-8.84D-12 R=-5.15D-02 Trust test=-5.15D-02 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.11150176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09202 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12112 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24526 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08221 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70919 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47632 0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 -0.00000 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D66 1.28864 -0.00000 0.00000 -0.00003 -0.00003 1.28861 D67 0.24795 -0.00000 0.00000 -0.00004 -0.00004 0.24790 D68 -2.90379 -0.00000 0.00000 -0.00003 -0.00003 -2.90382 D69 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D70 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D71 3.11482 0.00000 0.00000 -0.00000 -0.00000 3.11482 D72 -0.01882 -0.00000 0.00000 -0.00000 -0.00000 -0.01882 D73 2.95089 -0.00000 0.00000 -0.00004 -0.00004 2.95085 D74 -0.18948 -0.00000 0.00000 -0.00005 -0.00005 -0.18953 D75 -0.19904 -0.00000 0.00000 -0.00005 -0.00005 -0.19909 D76 2.94377 -0.00000 0.00000 -0.00005 -0.00005 2.94372 D77 3.13800 -0.00000 0.00000 -0.00000 -0.00000 3.13799 D78 -0.01723 -0.00000 0.00000 -0.00000 -0.00000 -0.01724 D79 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00480 D80 3.12316 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D81 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14069 D82 -0.00602 -0.00000 0.00000 0.00000 0.00000 -0.00602 D83 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D84 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-0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.432017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902671 8.103454 6.707371 2 9 0 -1.697013 11.031323 3.033299 3 9 0 2.321710 9.168311 -0.073660 4 8 0 1.177112 8.315101 4.493245 5 7 0 1.079475 11.286967 4.980482 6 7 0 2.365747 11.070383 5.323389 7 7 0 2.157493 13.025873 4.211454 8 7 0 -0.480709 7.326346 6.511794 9 7 0 3.577530 4.015261 12.028139 10 6 0 2.968048 12.140487 4.842008 11 6 0 0.976217 12.449076 4.316280 12 6 0 0.046916 10.313928 5.241097 13 6 0 0.063434 9.133616 4.239872 14 6 0 -1.258347 8.319578 4.396127 15 6 0 -1.263056 7.089955 3.487269 16 6 0 -1.428184 7.895644 5.824561 17 6 0 -2.170567 7.374912 8.072497 18 6 0 -0.877300 7.027787 7.795511 19 6 0 2.820975 4.525261 11.312726 20 6 0 0.069025 6.385150 8.712401 21 6 0 -0.209743 6.269796 10.078404 22 6 0 0.686084 5.658951 10.933823 23 6 0 1.889901 5.153152 10.432321 24 6 0 2.181750 5.265460 9.070239 25 6 0 1.275979 5.876051 8.223164 26 6 0 0.193146 9.629453 2.812232 27 6 0 1.221586 9.170879 1.995454 28 6 0 1.318269 9.627105 0.694064 29 6 0 0.425118 10.532908 0.153627 30 6 0 -0.603144 11.000349 0.960299 31 6 0 -0.697123 10.542540 2.259197 32 1 0 4.028903 12.289744 4.956944 33 1 0 0.035983 12.825303 3.949048 34 1 0 0.990446 7.853049 5.328566 35 1 0 -2.085184 8.975586 4.125568 36 1 0 -2.727355 7.232388 8.982270 37 1 0 -1.128262 6.670846 10.482306 38 1 0 0.463918 5.576484 11.987654 39 1 0 3.111295 4.873509 8.683819 40 1 0 1.495399 5.957748 7.169211 41 1 0 1.937483 8.463546 2.382148 42 1 0 0.535762 10.864229 -0.867929 43 1 0 -1.327374 11.713790 0.596275 44 1 0 -0.907552 10.831618 5.209924 45 1 0 0.199391 9.921312 6.243553 46 1 0 -0.412911 6.452160 3.721846 47 1 0 -2.178807 6.518857 3.627763 48 1 0 -1.198150 7.387786 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850241 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646695 4.215436 4.784840 0.000000 5 N 5.382787 3.400847 5.619271 3.013125 0.000000 6 N 6.202766 4.663909 5.722583 3.113450 1.348698 7 N 7.487662 4.497055 5.768012 4.819951 2.185708 8 N 2.551088 5.225531 7.390168 2.792945 4.523894 9 N 9.328285 12.567938 13.213045 9.001403 10.430123 10 C 7.364955 5.124887 5.780604 4.238239 2.077108 11 C 6.296628 3.286673 5.643168 4.142635 1.342506 12 C 3.966891 2.903501 5.893536 2.414939 1.442534 13 C 3.993441 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789314 2.437398 3.822601 15 C 3.752942 3.991089 5.463545 2.909878 5.033096 16 C 1.731084 4.206649 7.104252 2.955658 4.301384 17 C 1.711817 6.243966 9.474001 4.990185 5.952101 18 C 2.538353 6.275260 8.760100 4.096675 5.467538 19 C 8.171468 11.458184 12.306785 7.973111 9.426071 20 C 3.975386 7.547053 9.487646 4.770099 6.243080 21 C 4.688073 8.632358 10.856981 6.107425 7.267937 22 C 6.059509 9.846817 11.668572 6.984074 8.201927 23 C 6.748946 10.107639 11.255380 6.765989 8.246395 24 C 6.284003 9.205141 9.942973 5.590928 7.362043 25 C 4.971928 7.896215 8.987203 4.457694 6.311230 26 C 5.204312 2.363644 3.615496 2.349790 2.869537 27 C 6.352248 3.613391 2.343398 2.640699 3.661750 28 C 7.503180 4.066421 1.344167 4.021822 4.602775 29 C 7.741317 3.611699 2.347519 4.931171 4.929028 30 C 6.834374 2.344107 3.602805 4.781377 4.367519 31 C 5.531713 1.355701 4.055129 3.669497 3.334047 32 H 8.284670 6.170101 6.161561 4.913809 3.115324 33 H 6.208051 2.657110 5.897484 4.684042 2.125843 34 H 4.137652 4.753116 5.717187 0.972676 3.452664 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442265 7.133286 10.547546 6.047188 6.851707 37 H 4.410331 8.650141 11.382796 6.624740 7.513505 38 H 6.752842 10.705389 12.721159 8.010919 9.060297 39 H 7.106805 9.641933 9.785816 5.757302 7.679547 40 H 4.915321 7.282749 7.965531 3.580393 5.776168 41 H 6.501101 4.497448 2.583664 2.248762 3.931822 42 H 8.765265 4.498087 2.587781 5.970893 5.888823 43 H 7.270597 2.557632 4.499343 5.745425 5.019599 44 H 3.696719 2.323968 6.411785 3.345491 2.051406 45 H 3.625263 3.890270 6.706596 2.568935 2.057890 46 H 4.223628 4.805388 5.409389 2.567835 5.214091 47 H 3.538208 4.576884 6.401155 3.903555 5.931368 48 H 4.648482 3.724716 4.678648 3.272331 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851023 6.688519 0.000000 9 N 9.807999 12.012835 7.606751 0.000000 10 C 1.318946 1.355915 6.152891 10.864219 0.000000 11 C 2.201330 1.318749 5.760666 11.720445 2.083028 12 C 2.440486 3.587388 3.289179 9.909711 3.468228 13 C 3.197767 4.419905 2.953633 9.960097 4.223816 14 C 4.643360 5.818185 2.463184 10.008020 5.714943 15 C 5.690637 6.889103 3.133001 10.287442 6.726473 16 C 4.972329 6.463625 1.301575 8.865603 6.189585 17 C 6.464692 8.097723 2.300820 7.744351 7.717003 18 C 5.742066 7.617905 1.376355 6.843681 7.046246 19 C 8.883581 11.096336 6.464994 1.159436 9.994173 20 C 6.221876 8.289718 2.455754 5.377741 7.517193 21 C 7.231110 9.255781 3.729669 4.819526 8.484292 22 C 7.973822 10.081013 4.867849 3.501386 9.183022 23 C 7.832065 10.037456 5.070808 2.586412 9.013149 24 C 6.911575 9.156003 4.228662 3.501482 8.109390 25 C 6.047923 8.245656 2.849227 4.820530 7.316999 26 C 3.619721 4.165592 4.409664 11.309560 4.257389 27 C 3.999046 4.543959 5.166956 11.523265 4.468956 28 C 4.960938 4.962656 6.509669 12.847502 5.122918 29 C 5.548095 5.067737 7.178360 13.907604 5.570612 30 C 5.277856 4.721639 6.658256 13.739234 5.396387 31 C 4.364523 4.257592 5.336227 12.502410 4.760024 32 H 2.094568 2.144718 6.884002 10.893696 1.077452 33 H 3.224338 2.147066 6.088774 12.467202 3.140598 34 H 3.498960 5.419230 1.960036 8.142843 4.746554 35 H 5.062977 5.866218 3.314877 10.914293 6.005418 36 H 7.352367 8.954714 3.340584 7.705764 8.583055 37 H 7.627480 9.513471 4.076024 5.620162 8.860570 38 H 8.843772 10.900957 5.825751 3.483337 10.020831 39 H 7.088694 9.347343 4.861748 3.484027 8.221253 40 H 5.504871 7.690585 2.492040 5.631847 6.768370 41 H 3.953467 4.920325 4.918826 10.748122 4.542342 42 H 6.459393 5.753508 8.246826 14.915404 6.336263 43 H 6.033135 5.189931 7.413492 14.629181 6.054665 44 H 3.283956 3.899513 3.763508 10.633285 4.107162 45 H 2.619191 4.195461 2.695985 8.930548 3.815040 46 H 5.622620 7.075338 2.924484 9.531872 6.711387 47 H 6.651654 7.841266 3.442849 10.486645 7.717981 48 H 5.879077 6.795460 4.132706 11.228059 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695998 2.528857 1.560186 0.000000 15 C 5.867008 3.896915 2.550008 1.529058 0.000000 16 C 5.365613 2.892136 2.503746 1.499663 2.477768 17 C 7.053974 4.644553 4.772087 3.903874 4.682850 18 C 6.703055 4.263558 4.238168 3.656464 4.325924 19 C 10.730341 8.835651 8.880666 8.881275 9.192102 20 C 7.544539 5.242684 5.249535 4.912652 5.438124 21 C 8.531827 6.310341 6.508805 6.131023 6.724967 22 C 9.485876 7.381360 7.567693 7.321285 7.829309 23 C 9.564061 7.548443 7.584622 7.508219 7.869312 24 C 8.698148 6.686319 6.540821 6.558142 6.809186 25 C 7.652337 5.486170 5.286645 5.199985 5.508989 26 C 3.290233 2.527701 1.516850 2.516213 3.004206 27 C 4.024054 3.636015 2.525889 3.554998 3.567801 28 C 4.604450 4.771119 3.793533 4.696152 4.571911 29 C 4.615527 5.106206 4.334308 5.072642 5.081047 30 C 3.981934 4.383946 3.832051 4.406896 4.702366 31 C 3.265967 3.081816 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118621 6.635642 7.563240 33 H 1.077240 2.824273 3.703226 4.709217 5.898726 34 H 4.706208 2.637010 1.919494 2.478742 3.008481 35 H 4.633970 2.753437 2.157453 1.089591 2.153817 36 H 7.918443 5.584697 5.821814 4.936869 5.688540 37 H 8.708424 6.490251 6.815670 6.306886 7.008877 38 H 10.312368 8.254289 8.534735 8.253607 8.805087 39 H 9.001287 7.130280 6.869252 7.025202 7.145048 40 H 7.109578 4.979159 4.551669 4.566329 4.737897 41 H 4.533138 3.895092 2.722534 3.780234 3.653970 42 H 5.438912 6.153211 5.413663 6.115911 6.037272 43 H 4.436847 5.042089 4.676264 5.095519 5.453608 44 H 2.638817 1.086271 2.183353 2.663769 4.134486 45 H 3.272221 1.087342 2.157241 2.846670 4.213364 46 H 6.184337 4.175262 2.772267 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163383 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714144 3.014925 2.496354 3.708397 1.398922 22 C 5.964686 4.392284 3.763892 2.446749 2.417197 23 C 6.305743 5.195419 4.257278 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761378 2.479111 3.709048 1.398310 26 C 3.835223 6.191969 5.722551 10.257517 6.734456 27 C 4.827998 7.187673 6.529841 10.533345 7.362476 28 C 6.071488 8.466736 7.874486 11.876149 8.738684 29 C 6.522989 8.911735 8.507677 12.897963 9.517526 30 C 5.829316 8.135352 7.910533 12.681644 9.046930 31 C 4.500259 6.782283 6.560238 11.425894 7.714578 32 H 7.059794 8.502687 7.734112 10.106545 8.040418 33 H 5.473836 7.181815 7.017162 11.439871 8.010381 34 H 2.469331 4.213048 3.202397 7.087678 3.801852 35 H 2.117664 4.260011 4.326822 9.773998 5.691223 36 H 3.478345 1.076111 2.207479 6.598752 2.934346 37 H 4.825419 2.718324 2.721995 4.570515 2.155849 38 H 6.851442 5.050080 4.634566 2.667642 3.396640 39 H 6.157558 5.876121 4.619404 2.667718 3.397246 40 H 3.756443 4.032814 2.677114 4.580162 2.144446 41 H 4.847725 7.102202 6.268086 9.800299 6.919752 42 H 7.580172 9.971498 9.579678 13.920240 10.585968 43 H 6.474826 8.685086 8.601755 13.554559 9.808967 44 H 3.044468 4.662440 4.599490 9.535001 5.743877 45 H 2.632088 3.930126 3.455477 7.854081 4.314701 46 H 2.745147 4.782153 4.140260 8.473040 5.014218 47 H 2.699055 4.526429 4.395800 9.382479 5.560951 48 H 3.427902 5.713568 5.374885 10.150460 6.474964 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015414 9.053625 8.999000 7.884265 6.673735 27 C 8.706266 9.618464 9.368537 8.137984 7.045795 28 C 10.083262 10.999935 10.732039 9.483135 8.411869 29 C 10.820276 11.833689 11.693541 10.504177 9.355625 30 C 10.279724 11.387002 11.407198 10.315799 9.085083 31 C 8.923782 10.050465 10.126112 9.084370 7.825481 32 H 8.968570 9.532311 9.245866 8.346960 7.705988 33 H 8.977976 10.028276 10.214291 9.379880 8.252137 34 H 5.148602 6.027073 5.843524 4.702652 3.516923 35 H 6.802561 8.064263 8.377794 7.511427 6.139612 36 H 2.909719 4.235071 5.267345 5.289221 4.294482 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400161 2.151108 1.080278 2.141420 40 H 3.386486 3.862199 3.383916 2.136409 1.079647 41 H 8.285860 9.086413 8.704381 7.417410 6.422631 42 H 11.894822 12.899569 12.733646 11.524872 10.396048 43 H 10.990766 12.148250 12.253188 11.211734 9.951185 44 H 6.708148 7.877765 8.206348 7.444994 6.197182 45 H 5.311030 6.356353 6.568024 5.796280 4.630555 46 H 6.362418 7.338228 7.212547 6.061833 4.842119 47 H 6.749075 7.894654 8.044970 7.085620 5.785020 48 H 7.780547 8.868210 8.852686 7.736765 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136027 5.710458 6.256644 6.252325 33 H 3.395660 4.310104 4.740005 4.451036 3.559713 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234958 8.256360 9.528699 9.938635 9.113826 37 H 8.326434 9.154158 10.513546 11.135983 10.473249 38 H 10.034353 10.646022 12.028408 12.830114 12.335294 39 H 8.100008 8.171451 9.468252 10.583408 10.535083 40 H 5.844703 6.096470 7.444668 8.443697 8.269359 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176690 5.237497 4.263854 45 H 3.443717 4.433325 5.668798 6.124721 5.451711 46 H 3.360044 3.611571 4.716431 5.485161 5.324317 47 H 3.995880 4.610892 5.522439 5.912922 5.448104 48 H 2.664137 3.038786 3.795162 4.214834 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715408 0.000000 33 H 2.933266 4.152841 0.000000 34 H 4.416138 5.390232 5.247608 0.000000 35 H 2.804532 7.004063 4.398958 3.488093 0.000000 36 H 7.763934 9.350248 8.015614 5.249459 5.199873 37 H 9.099199 9.417962 9.050761 5.696276 6.829029 38 H 10.984198 10.354123 10.832714 7.057154 8.936678 39 H 9.376445 8.350578 9.752263 4.963202 8.037915 40 H 7.066521 7.169864 7.724161 2.689818 5.584952 41 H 3.358345 5.063932 5.009571 3.154515 4.414018 42 H 3.376745 6.939977 5.224831 6.904382 5.947381 43 H 2.129402 6.930863 3.786197 6.532395 4.530777 44 H 2.972312 5.153515 2.540639 3.533886 2.451021 45 H 4.130951 4.682948 3.704676 2.395972 3.255694 46 H 4.353312 7.438587 6.392971 2.552146 3.054042 47 H 4.500931 8.579367 6.691770 3.836269 2.508404 48 H 3.199536 7.594387 5.775809 3.651978 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263302 0.000000 38 H 4.685997 2.449232 0.000000 39 H 6.304223 4.943564 4.291632 0.000000 40 H 4.769020 4.285873 4.942338 2.465913 0.000000 41 H 8.175456 8.844497 10.137665 7.346921 5.421295 42 H 10.993845 12.213978 13.900770 11.565378 9.465204 43 H 9.610818 11.099754 13.062877 11.484755 9.181697 44 H 5.522385 6.720026 8.685331 7.982364 5.776469 45 H 4.826669 5.504109 7.207093 6.317784 4.271571 46 H 5.799782 6.801718 8.358182 6.287554 3.971198 47 H 5.429621 6.936246 8.818154 7.500404 5.133857 48 H 6.718170 8.072209 9.856826 7.990584 5.625290 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246961 4.715956 0.000000 45 H 4.478447 7.181603 6.118475 1.767023 0.000000 46 H 3.371174 6.436798 6.187907 4.651742 4.332313 47 H 4.719875 6.816332 6.074716 4.766470 4.906616 48 H 3.315581 5.103895 4.705191 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704163 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842374250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443843412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000005 0.000021 -0.000025 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 -0.000000093 0.000005964 0.000002351 2 9 0.000002967 0.000004344 0.000002094 3 9 -0.000002889 -0.000002591 -0.000001332 4 8 -0.000000976 -0.000001414 -0.000000797 5 7 0.000004975 -0.000001352 0.000000243 6 7 0.000004581 -0.000003820 -0.000001192 7 7 0.000007929 -0.000003061 -0.000000315 8 7 -0.000001567 0.000001274 0.000000509 9 7 -0.000003679 -0.000007607 -0.000003398 10 6 0.000006412 -0.000004856 -0.000001126 11 6 0.000006510 -0.000001300 0.000000339 12 6 0.000003335 0.000000726 0.000000607 13 6 0.000000082 0.000000744 0.000000386 14 6 -0.000001138 0.000003334 0.000001009 15 6 -0.000004215 0.000003463 0.000000869 16 6 -0.000000676 0.000003174 0.000001375 17 6 -0.000000198 0.000004102 0.000001535 18 6 -0.000000949 0.000001914 0.000000421 19 6 -0.000003277 -0.000006032 -0.000002729 20 6 -0.000001646 -0.000000217 -0.000000315 21 6 -0.000000881 0.000000041 -0.000000189 22 6 -0.000001417 -0.000001897 -0.000000860 23 6 -0.000002647 -0.000004082 -0.000001917 24 6 -0.000003480 -0.000004287 -0.000002070 25 6 -0.000003117 -0.000002320 -0.000001280 26 6 0.000000175 0.000000789 0.000000443 27 6 -0.000001276 -0.000000970 -0.000000575 28 6 -0.000001501 -0.000000771 -0.000000479 29 6 -0.000000099 0.000000935 0.000000387 30 6 0.000001397 0.000002775 0.000001198 31 6 0.000001341 0.000002839 0.000001220 32 1 0.000006806 -0.000006930 -0.000001941 33 1 0.000007021 0.000000997 0.000001147 34 1 -0.000001415 -0.000001261 -0.000000562 35 1 -0.000000174 0.000004947 0.000001877 36 1 0.000000138 0.000005082 0.000001977 37 1 0.000000214 0.000001627 0.000000687 38 1 -0.000000759 -0.000001703 -0.000000722 39 1 -0.000004542 -0.000005973 -0.000002858 40 1 -0.000003598 -0.000002568 -0.000001388 41 1 -0.000002405 -0.000002400 -0.000001209 42 1 -0.000000264 0.000001003 0.000000377 43 1 0.000002470 0.000004222 0.000001950 44 1 0.000004155 0.000002450 0.000001408 45 1 0.000003216 0.000000064 0.000000398 46 1 -0.000005222 0.000001808 0.000000119 47 1 -0.000005202 0.000005188 0.000001441 48 1 -0.000004423 0.000003603 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007929 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000067 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= 1.50D-11 DEPred=-3.43D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-9.91010376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46523 0.53477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -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 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.280525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103429 6.707363 2 9 0 -1.697007 11.031334 3.033310 3 9 0 2.321691 9.168304 -0.073670 4 8 0 1.177106 8.315090 4.493236 5 7 0 1.079492 11.286956 4.980480 6 7 0 2.365764 11.070358 5.323376 7 7 0 2.157519 13.025856 4.211453 8 7 0 -0.480710 7.326353 6.511796 9 7 0 3.577540 4.015298 12.028154 10 6 0 2.968071 12.140460 4.841996 11 6 0 0.976239 12.449068 4.316285 12 6 0 0.046927 10.313923 5.241098 13 6 0 0.063433 9.133613 4.239870 14 6 0 -1.258352 8.319583 4.396129 15 6 0 -1.263073 7.089963 3.487266 16 6 0 -1.428187 7.895643 5.824561 17 6 0 -2.170578 7.374886 8.072488 18 6 0 -0.877305 7.027780 7.795509 19 6 0 2.820982 4.525290 11.312738 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209766 6.269760 10.078398 22 6 0 0.686063 5.658924 10.933820 23 6 0 1.889904 5.153171 10.432329 24 6 0 2.181774 5.265516 9.070254 25 6 0 1.276000 5.876097 8.223176 26 6 0 0.193142 9.629453 2.812232 27 6 0 1.221576 9.170874 1.995449 28 6 0 1.318257 9.627103 0.694059 29 6 0 0.425110 10.532913 0.153628 30 6 0 -0.603146 11.000359 0.960306 31 6 0 -0.697123 10.542547 2.259202 32 1 0 4.028928 12.289708 4.956925 33 1 0 0.036005 12.825306 3.949062 34 1 0 0.990443 7.853042 5.328561 35 1 0 -2.085187 8.975597 4.125575 36 1 0 -2.727371 7.232352 8.982257 37 1 0 -1.128305 6.670772 10.482292 38 1 0 0.463881 5.576428 11.987645 39 1 0 3.111338 4.873601 8.683842 40 1 0 1.495437 5.957822 7.169229 41 1 0 1.937470 8.463536 2.382138 42 1 0 0.535752 10.864236 -0.867928 43 1 0 -1.327373 11.713805 0.596286 44 1 0 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6.243973 9.474003 4.990192 5.952122 18 C 2.538353 6.275261 8.760103 4.096679 5.467542 19 C 8.171468 11.458174 12.306793 7.973112 9.426049 20 C 3.975386 7.547050 9.487651 4.770102 6.243074 21 C 4.688072 8.632365 10.856994 6.107439 7.267957 22 C 6.059509 9.846821 11.668585 6.984086 8.201938 23 C 6.748947 10.107631 11.255387 6.765991 8.246377 24 C 6.284005 9.205124 9.942972 5.590917 7.361998 25 C 4.971930 7.896198 8.987200 4.457681 6.311187 26 C 5.204319 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021821 4.602773 29 C 7.741321 3.611699 2.347519 4.931170 4.929026 30 C 6.834380 2.344107 3.602805 4.781377 4.367518 31 C 5.531721 1.355701 4.055130 3.669497 3.334045 32 H 8.284697 6.170100 6.161550 4.913805 3.115324 33 H 6.208079 2.657116 5.897491 4.684046 2.125844 34 H 4.137659 4.753115 5.717188 0.972676 3.452659 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442264 7.133295 10.547548 6.047196 6.851733 37 H 4.410330 8.650159 11.382815 6.624764 7.513551 38 H 6.752841 10.705398 12.721177 8.010937 9.060323 39 H 7.106807 9.641907 9.785808 5.757280 7.679480 40 H 4.915325 7.282723 7.965518 3.580361 5.776097 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888822 43 H 7.270604 2.557632 4.499343 5.745425 5.019598 44 H 3.696748 2.323966 6.411784 3.345492 2.051405 45 H 3.625290 3.890269 6.706596 2.568937 2.057891 46 H 4.223616 4.805386 5.409384 2.567834 5.214089 47 H 3.538183 4.576884 6.401153 3.903554 5.931368 48 H 4.648468 3.724714 4.678648 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851014 6.688510 0.000000 9 N 9.807972 12.012802 7.606752 0.000000 10 C 1.318946 1.355915 6.152882 10.864188 0.000000 11 C 2.201330 1.318749 5.760658 11.720416 2.083028 12 C 2.440485 3.587388 3.289171 9.909693 3.468228 13 C 3.197764 4.419905 2.953630 9.960093 4.223814 14 C 4.643357 5.818186 2.463185 10.008023 5.714941 15 C 5.690633 6.889102 3.133010 10.287461 6.726470 16 C 4.972331 6.463629 1.301575 8.865604 6.189588 17 C 6.464715 8.097745 2.300820 7.744352 7.717026 18 C 5.742071 7.617909 1.376355 6.843681 7.046251 19 C 8.883558 11.096308 6.464995 1.159436 9.994146 20 C 6.221872 8.289712 2.455755 5.377742 7.517188 21 C 7.231137 9.255804 3.729671 4.819526 8.484319 22 C 7.973839 10.081026 4.867851 3.501387 9.183038 23 C 7.832046 10.037434 5.070809 2.586412 9.013128 24 C 6.911523 9.155950 4.228662 3.501482 8.109334 25 C 6.047874 8.245608 2.849227 4.820530 7.316948 26 C 3.619715 4.165592 4.409663 11.309558 4.257385 27 C 3.999038 4.543958 5.166956 11.523268 4.468950 28 C 4.960930 4.962655 6.509669 12.847506 5.122912 29 C 5.548088 5.067737 7.178359 13.907605 5.570606 30 C 5.277850 4.721639 6.658255 13.739231 5.396382 31 C 4.364518 4.257592 5.336225 12.502405 4.760020 32 H 2.094568 2.144718 6.883993 10.893662 1.077452 33 H 3.224338 2.147066 6.088768 12.467174 3.140598 34 H 3.498951 5.419225 1.960035 8.142843 4.746547 35 H 5.062975 5.866219 3.314876 10.914293 6.005417 36 H 7.352397 8.954743 3.340584 7.705765 8.583085 37 H 7.627535 9.513525 4.076028 5.620161 8.860628 38 H 8.843807 10.900988 5.825754 3.483337 10.020868 39 H 7.088612 9.347262 4.861747 3.484027 8.221165 40 H 5.504786 7.690507 2.492038 5.631847 6.768285 41 H 3.953459 4.920324 4.918827 10.748129 4.542336 42 H 6.459386 5.753507 8.246826 14.915406 6.336257 43 H 6.033130 5.189931 7.413490 14.629176 6.054662 44 H 3.283956 3.899513 3.763501 10.633266 4.107162 45 H 2.619193 4.195461 2.695975 8.930528 3.815041 46 H 5.622615 7.075336 2.924497 9.531898 6.711382 47 H 6.651650 7.841267 3.442859 10.486667 7.717978 48 H 5.879073 6.795460 4.132715 11.228080 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892139 2.503747 1.499663 2.477768 17 C 7.053995 4.644571 4.772095 3.903873 4.682842 18 C 6.703058 4.263561 4.238170 3.656465 4.325927 19 C 10.730316 8.835635 8.880663 8.881279 9.192120 20 C 7.544533 5.242679 5.249535 4.912654 5.438132 21 C 8.531846 6.310357 6.508817 6.131027 6.724969 22 C 9.485886 7.381368 7.567701 7.321289 7.829315 23 C 9.564041 7.548430 7.584620 7.508222 7.869328 24 C 8.698101 6.686286 6.540807 6.558144 6.809210 25 C 7.652294 5.486138 5.286630 5.199986 5.509012 26 C 3.290235 2.527701 1.516850 2.516212 3.004204 27 C 4.024056 3.636015 2.525889 3.554997 3.567799 28 C 4.604452 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106205 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563235 33 H 1.077240 2.824274 3.703231 4.709221 5.898731 34 H 4.706204 2.637007 1.919493 2.478743 3.008486 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918469 5.584719 5.821823 4.936868 5.688530 37 H 8.708470 6.490287 6.815692 6.306891 7.008871 38 H 10.312393 8.254308 8.534749 8.253611 8.805089 39 H 9.001217 7.130231 6.869230 7.025203 7.145078 40 H 7.109510 4.979105 4.551640 4.566329 4.737929 41 H 4.533140 3.895092 2.722534 3.780233 3.653969 42 H 5.438913 6.153210 5.413662 6.115910 6.037269 43 H 4.436849 5.042088 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827998 7.187677 6.529844 10.533349 7.362479 28 C 6.071488 8.466739 7.874488 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135357 7.910534 12.681641 9.046930 31 C 4.500260 6.782289 6.560240 11.425889 7.714578 32 H 7.059795 8.502711 7.734117 10.106516 8.040414 33 H 5.473841 7.181833 7.017164 11.439846 8.010374 34 H 2.469333 4.213054 3.202402 7.087678 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721995 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580162 2.144446 41 H 4.847725 7.102205 6.268089 9.800306 6.919756 42 H 7.580172 9.971500 9.579679 13.920241 10.585969 43 H 6.474827 8.685091 8.601756 13.554554 9.808966 44 H 3.044473 4.662459 4.599493 9.534985 5.743873 45 H 2.632092 3.930148 3.455481 7.854062 4.314695 46 H 2.745148 4.782147 4.140265 8.473065 5.014232 47 H 2.699053 4.526413 4.395800 9.382499 5.560959 48 H 3.427902 5.713560 5.374888 10.150479 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015425 9.053633 8.998999 7.884254 6.673723 27 C 8.706278 9.618475 9.368540 8.137978 7.045787 28 C 10.083274 10.999946 10.732042 9.483130 8.411863 29 C 10.820286 11.833698 11.693543 10.504169 9.355617 30 C 10.279733 11.387009 11.407196 10.315787 9.085072 31 C 8.923791 10.050472 10.126109 9.084357 7.825468 32 H 8.968600 9.532330 9.245844 8.346900 7.705934 33 H 8.977992 10.028283 10.214272 9.379838 8.252099 34 H 5.148615 6.027084 5.843525 4.702641 3.516910 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704387 7.417407 6.422625 42 H 11.894833 12.899578 12.733648 11.524865 10.396041 43 H 10.990774 12.148256 12.253185 11.211721 9.951173 44 H 6.708162 7.877771 8.206334 7.444963 6.197153 45 H 5.311048 6.356362 6.568008 5.796241 4.630515 46 H 6.362423 7.338238 7.212568 6.061865 4.842149 47 H 6.749070 7.894655 8.044987 7.085651 5.785050 48 H 7.780550 8.868217 8.852703 7.736789 6.467249 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136019 5.710448 6.256636 6.252319 33 H 3.395667 4.310111 4.740012 4.451043 3.559721 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234964 8.256364 9.528702 9.938639 9.113831 37 H 8.326454 9.154178 10.513565 11.136002 10.473268 38 H 10.034367 10.646038 12.028425 12.830129 12.335306 39 H 8.099988 8.171436 9.468239 10.583393 10.535064 40 H 5.844679 6.096451 7.444652 8.443679 8.269338 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360041 3.611566 4.716426 5.485156 5.324313 47 H 3.995879 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038786 3.795161 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715403 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390223 5.247607 0.000000 35 H 2.804533 7.004061 4.398963 3.488094 0.000000 36 H 7.763941 9.350280 8.015637 5.249466 5.199872 37 H 9.099218 9.418024 9.050801 5.696297 6.829033 38 H 10.984210 10.354164 10.832734 7.057170 8.936679 39 H 9.376424 8.350480 9.752201 4.963183 8.037913 40 H 7.066498 7.169773 7.724103 2.689784 5.584950 41 H 3.358345 5.063923 5.009577 3.154516 4.414017 42 H 3.376745 6.939968 5.224838 6.904382 5.947381 43 H 2.129402 6.930858 3.786204 6.532395 4.530778 44 H 2.972311 5.153516 2.540638 3.533884 2.451021 45 H 4.130950 4.682949 3.704675 2.395968 3.255694 46 H 4.353309 7.438580 6.392975 2.552152 3.054041 47 H 4.500931 8.579362 6.691775 3.836274 2.508405 48 H 3.199534 7.594382 5.775814 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175460 8.844517 10.137683 7.346909 5.421277 42 H 10.993848 12.213997 13.900785 11.565365 9.465188 43 H 9.610824 11.099771 13.062888 11.484734 9.181677 44 H 5.522408 6.720060 8.685347 7.982320 5.776423 45 H 4.826694 5.504151 7.207114 6.317728 4.271507 46 H 5.799773 6.801715 8.358188 6.287594 3.971242 47 H 5.429602 6.936227 8.818148 7.500446 5.133904 48 H 6.718159 8.072205 9.856830 7.990615 5.625320 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371170 6.436793 6.187903 4.651743 4.332315 47 H 4.719873 6.816331 6.074716 4.766471 4.906617 48 H 3.315582 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841912017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443381204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000107 0.000005912 0.000002300 2 9 0.000002970 0.000004408 0.000002063 3 9 -0.000002878 -0.000002582 -0.000001352 4 8 -0.000001121 -0.000001407 -0.000000671 5 7 0.000004866 -0.000001208 -0.000000018 6 7 0.000004832 -0.000003876 -0.000000909 7 7 0.000007534 -0.000003194 -0.000000397 8 7 -0.000001524 0.000001305 0.000000401 9 7 -0.000003660 -0.000007653 -0.000003369 10 6 0.000006460 -0.000004931 -0.000001145 11 6 0.000006623 -0.000000965 0.000000376 12 6 0.000003207 0.000000553 0.000000607 13 6 0.000000269 0.000000829 0.000000323 14 6 -0.000001174 0.000003263 0.000001133 15 6 -0.000004194 0.000003461 0.000000864 16 6 -0.000000926 0.000003288 0.000001163 17 6 -0.000000152 0.000004176 0.000001614 18 6 -0.000001110 0.000001786 0.000000607 19 6 -0.000003343 -0.000005958 -0.000002814 20 6 -0.000001676 -0.000000185 -0.000000311 21 6 -0.000000812 0.000000016 -0.000000104 22 6 -0.000001347 -0.000001877 -0.000000891 23 6 -0.000002727 -0.000004054 -0.000001872 24 6 -0.000003525 -0.000004321 -0.000002073 25 6 -0.000003008 -0.000002402 -0.000001250 26 6 0.000000121 0.000000869 0.000000331 27 6 -0.000001376 -0.000000917 -0.000000492 28 6 -0.000001481 -0.000000809 -0.000000486 29 6 -0.000000114 0.000000982 0.000000369 30 6 0.000001366 0.000002765 0.000001260 31 6 0.000001510 0.000002627 0.000001213 32 1 0.000006819 -0.000006927 -0.000001925 33 1 0.000007122 0.000000883 0.000001183 34 1 -0.000001369 -0.000001218 -0.000000637 35 1 -0.000000141 0.000004904 0.000001906 36 1 0.000000156 0.000005069 0.000002001 37 1 0.000000204 0.000001694 0.000000691 38 1 -0.000000747 -0.000001670 -0.000000762 39 1 -0.000004562 -0.000006002 -0.000002869 40 1 -0.000003612 -0.000002594 -0.000001429 41 1 -0.000002405 -0.000002381 -0.000001212 42 1 -0.000000258 0.000001003 0.000000367 43 1 0.000002450 0.000004237 0.000001932 44 1 0.000004234 0.000002414 0.000001433 45 1 0.000003252 0.000000094 0.000000407 46 1 -0.000005252 0.000001814 0.000000102 47 1 -0.000005189 0.000005192 0.000001436 48 1 -0.000004416 0.000003583 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007653 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000019 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= -2.41D-11 DEPred=-3.28D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.12410035D-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= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 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2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.474224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103438 6.707366 2 9 0 -1.697009 11.031330 3.033306 3 9 0 2.321698 9.168307 -0.073667 4 8 0 1.177109 8.315094 4.493239 5 7 0 1.079486 11.286960 4.980480 6 7 0 2.365758 11.070368 5.323380 7 7 0 2.157509 13.025863 4.211453 8 7 0 -0.480709 7.326350 6.511795 9 7 0 3.577535 4.015283 12.028148 10 6 0 2.968062 12.140471 4.841999 11 6 0 0.976230 12.449071 4.316283 12 6 0 0.046923 10.313925 5.241098 13 6 0 0.063434 9.133614 4.239871 14 6 0 -1.258350 8.319581 4.396128 15 6 0 -1.263066 7.089959 3.487267 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170574 7.374896 8.072491 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820979 4.525279 11.312734 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209758 6.269774 10.078400 22 6 0 0.686071 5.658934 10.933822 23 6 0 1.889903 5.153164 10.432326 24 6 0 2.181765 5.265494 9.070249 25 6 0 1.275992 5.876080 8.223172 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221580 9.170876 1.995451 28 6 0 1.318262 9.627104 0.694061 29 6 0 0.425112 10.532912 0.153628 30 6 0 -0.603146 11.000355 0.960303 31 6 0 -0.697123 10.542544 2.259200 32 1 0 4.028919 12.289722 4.956931 33 1 0 0.035996 12.825305 3.949057 34 1 0 0.990445 7.853045 5.328563 35 1 0 -2.085185 8.975593 4.125573 36 1 0 -2.727365 7.232365 8.982262 37 1 0 -1.128289 6.670800 10.482297 38 1 0 0.463894 5.576449 11.987648 39 1 0 3.111322 4.873566 8.683834 40 1 0 1.495423 5.957794 7.169223 41 1 0 1.937475 8.463540 2.382141 42 1 0 0.535755 10.864233 -0.867928 43 1 0 -1.327374 11.713799 0.596282 44 1 0 -0.907543 10.831620 5.209928 45 1 0 0.199399 9.921307 6.243553 46 1 0 -0.412922 6.452162 3.721840 47 1 0 -2.178818 6.518865 3.627763 48 1 0 -1.198163 7.387793 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850248 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215435 4.784839 0.000000 5 N 5.382804 3.400847 5.619269 3.013125 0.000000 6 N 6.202782 4.663908 5.722577 3.113447 1.348698 7 N 7.487680 4.497055 5.768012 4.819952 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523888 9 N 9.328285 12.567932 13.213051 9.001404 10.430109 10 C 7.364973 5.124886 5.780599 4.238237 2.077108 11 C 6.296645 3.286674 5.643169 4.142636 1.342506 12 C 3.966906 2.903500 5.893536 2.414940 1.442534 13 C 3.993447 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752933 3.991089 5.463544 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243970 9.474002 4.990190 5.952115 18 C 2.538353 6.275260 8.760102 4.096678 5.467541 19 C 8.171468 11.458178 12.306791 7.973112 9.426058 20 C 3.975386 7.547051 9.487650 4.770101 6.243077 21 C 4.688072 8.632362 10.856990 6.107434 7.267950 22 C 6.059509 9.846819 11.668581 6.984082 8.201934 23 C 6.748946 10.107634 11.255386 6.765991 8.246384 24 C 6.284004 9.205130 9.942973 5.590922 7.362016 25 C 4.971929 7.896205 8.987202 4.457687 6.311204 26 C 5.204316 2.363644 3.615496 2.349790 2.869536 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602774 29 C 7.741319 3.611699 2.347519 4.931171 4.929027 30 C 6.834377 2.344107 3.602805 4.781377 4.367518 31 C 5.531717 1.355701 4.055129 3.669497 3.334046 32 H 8.284687 6.170100 6.161554 4.913807 3.115324 33 H 6.208068 2.657114 5.897489 4.684045 2.125843 34 H 4.137657 4.753115 5.717187 0.972676 3.452660 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442264 7.133291 10.547547 6.047193 6.851723 37 H 4.410330 8.650152 11.382809 6.624755 7.513534 38 H 6.752841 10.705394 12.721171 8.010931 9.060314 39 H 7.106806 9.641917 9.785813 5.757289 7.679506 40 H 4.915323 7.282733 7.965524 3.580374 5.776124 41 H 6.501102 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270601 2.557632 4.499343 5.745425 5.019598 44 H 3.696737 2.323967 6.411784 3.345492 2.051405 45 H 3.625280 3.890269 6.706596 2.568936 2.057890 46 H 4.223621 4.805386 5.409386 2.567834 5.214090 47 H 3.538192 4.576883 6.401154 3.903554 5.931368 48 H 4.648474 3.724715 4.678648 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688514 0.000000 9 N 9.807984 12.012816 7.606751 0.000000 10 C 1.318946 1.355915 6.152885 10.864201 0.000000 11 C 2.201330 1.318749 5.760661 11.720428 2.083028 12 C 2.440485 3.587388 3.289175 9.909700 3.468228 13 C 3.197765 4.419905 2.953631 9.960095 4.223815 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133007 10.287454 6.726471 16 C 4.972330 6.463627 1.301575 8.865604 6.189587 17 C 6.464707 8.097737 2.300820 7.744351 7.717018 18 C 5.742070 7.617907 1.376355 6.843681 7.046250 19 C 8.883568 11.096320 6.464995 1.159436 9.994158 20 C 6.221874 8.289715 2.455755 5.377741 7.517190 21 C 7.231127 9.255796 3.729670 4.819526 8.484310 22 C 7.973834 10.081022 4.867850 3.501386 9.183033 23 C 7.832054 10.037443 5.070809 2.586412 9.013137 24 C 6.911544 9.155971 4.228662 3.501482 8.109356 25 C 6.047893 8.245627 2.849227 4.820530 7.316968 26 C 3.619717 4.165592 4.409663 11.309559 4.257386 27 C 3.999040 4.543958 5.166956 11.523268 4.468952 28 C 4.960932 4.962655 6.509669 12.847505 5.122914 29 C 5.548090 5.067737 7.178360 13.907606 5.570608 30 C 5.277852 4.721639 6.658255 13.739233 5.396383 31 C 4.364519 4.257592 5.336226 12.502407 4.760021 32 H 2.094568 2.144718 6.883997 10.893678 1.077452 33 H 3.224338 2.147066 6.088770 12.467185 3.140598 34 H 3.498954 5.419227 1.960036 8.142844 4.746550 35 H 5.062975 5.866219 3.314876 10.914293 6.005417 36 H 7.352386 8.954732 3.340584 7.705765 8.583074 37 H 7.627515 9.513505 4.076026 5.620161 8.860607 38 H 8.843795 10.900978 5.825753 3.483337 10.020855 39 H 7.088644 9.347294 4.861747 3.484027 8.221199 40 H 5.504819 7.690537 2.492039 5.631847 6.768318 41 H 3.953462 4.920324 4.918827 10.748127 4.542338 42 H 6.459388 5.753508 8.246826 14.915406 6.336259 43 H 6.033132 5.189931 7.413491 14.629178 6.054663 44 H 3.283956 3.899513 3.763504 10.633273 4.107162 45 H 2.619192 4.195461 2.695979 8.930536 3.815041 46 H 5.622616 7.075336 2.924492 9.531888 6.711383 47 H 6.651651 7.841266 3.442855 10.486658 7.717979 48 H 5.879074 6.795460 4.132712 11.228072 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503746 1.499663 2.477768 17 C 7.053987 4.644564 4.772092 3.903874 4.682845 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730327 8.835642 8.880665 8.881277 9.192113 20 C 7.544536 5.242681 5.249535 4.912653 5.438129 21 C 8.531839 6.310351 6.508813 6.131025 6.724968 22 C 9.485883 7.381365 7.567698 7.321287 7.829313 23 C 9.564050 7.548435 7.584621 7.508221 7.869322 24 C 8.698120 6.686299 6.540813 6.558143 6.809201 25 C 7.652311 5.486150 5.286636 5.199986 5.509003 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024055 3.636015 2.525889 3.554998 3.567800 28 C 4.604451 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981935 4.383945 3.832051 4.406896 4.702365 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563236 33 H 1.077240 2.824274 3.703229 4.709220 5.898729 34 H 4.706205 2.637008 1.919494 2.478743 3.008484 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918459 5.584711 5.821819 4.936868 5.688534 37 H 8.708453 6.490274 6.815684 6.306889 7.008873 38 H 10.312384 8.254301 8.534744 8.253610 8.805088 39 H 9.001244 7.130250 6.869239 7.025203 7.145066 40 H 7.109537 4.979126 4.551652 4.566329 4.737917 41 H 4.533139 3.895092 2.722534 3.780233 3.653969 42 H 5.438913 6.153210 5.413662 6.115910 6.037270 43 H 4.436848 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686070 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257517 6.734457 27 C 4.827998 7.187675 6.529843 10.533348 7.362478 28 C 6.071488 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911737 8.507678 12.897964 9.517528 30 C 5.829316 8.135355 7.910533 12.681642 9.046930 31 C 4.500260 6.782286 6.560239 11.425891 7.714578 32 H 7.059795 8.502702 7.734116 10.106529 8.040416 33 H 5.473839 7.181826 7.017163 11.439856 8.010377 34 H 2.469332 4.213052 3.202400 7.087679 3.801854 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825421 2.718322 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800304 6.919755 42 H 7.580172 9.971499 9.579679 13.920242 10.585969 43 H 6.474827 8.685089 8.601755 13.554556 9.808966 44 H 3.044471 4.662452 4.599492 9.534991 5.743874 45 H 2.632090 3.930140 3.455480 7.854069 4.314698 46 H 2.745148 4.782149 4.140263 8.473055 5.014227 47 H 2.699054 4.526419 4.395800 9.382491 5.560955 48 H 3.427902 5.713563 5.374887 10.150472 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015421 9.053630 8.999000 7.884258 6.673728 27 C 8.706274 9.618471 9.368540 8.137981 7.045791 28 C 10.083270 10.999943 10.732042 9.483132 8.411866 29 C 10.820283 11.833695 11.693543 10.504173 9.355620 30 C 10.279730 11.387007 11.407197 10.315792 9.085077 31 C 8.923787 10.050469 10.126110 9.084362 7.825474 32 H 8.968590 9.532324 9.245854 8.346924 7.705955 33 H 8.977986 10.028281 10.214279 9.379855 8.252114 34 H 5.148611 6.027080 5.843525 4.702646 3.516915 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909716 4.235070 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086422 8.704386 7.417409 6.422628 42 H 11.894829 12.899575 12.733647 11.524868 10.396044 43 H 10.990771 12.148254 12.253186 11.211726 9.951178 44 H 6.708157 7.877769 8.206339 7.444975 6.197164 45 H 5.311041 6.356359 6.568015 5.796256 4.630530 46 H 6.362421 7.338234 7.212560 6.061853 4.842137 47 H 6.749071 7.894654 8.044980 7.085639 5.785039 48 H 7.780548 8.868214 8.852696 7.736780 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137114 5.136021 5.710451 6.256639 6.252321 33 H 3.395665 4.310109 4.740010 4.451041 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326447 9.154170 10.513558 11.135995 10.473261 38 H 10.034362 10.646033 12.028419 12.830124 12.335302 39 H 8.099996 8.171443 9.468245 10.583399 10.535072 40 H 5.844689 6.096459 7.444659 8.443687 8.269347 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360042 3.611568 4.716428 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912922 5.448104 48 H 2.664137 3.038786 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715405 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390226 5.247607 0.000000 35 H 2.804532 7.004062 4.398961 3.488094 0.000000 36 H 7.763938 9.350269 8.015628 5.249464 5.199872 37 H 9.099211 9.418002 9.050786 5.696290 6.829031 38 H 10.984205 10.354150 10.832727 7.057164 8.936678 39 H 9.376432 8.350519 9.752225 4.963191 8.037914 40 H 7.066507 7.169808 7.724125 2.689797 5.584951 41 H 3.358345 5.063926 5.009575 3.154516 4.414017 42 H 3.376745 6.939971 5.224836 6.904382 5.947381 43 H 2.129402 6.930860 3.786202 6.532395 4.530777 44 H 2.972311 5.153516 2.540638 3.533884 2.451021 45 H 4.130951 4.682949 3.704675 2.395970 3.255694 46 H 4.353311 7.438582 6.392974 2.552150 3.054041 47 H 4.500931 8.579364 6.691773 3.836272 2.508405 48 H 3.199535 7.594384 5.775812 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685994 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942338 2.465913 0.000000 41 H 8.175458 8.844510 10.137677 7.346915 5.421284 42 H 10.993847 12.213990 13.900780 11.565371 9.465195 43 H 9.610821 11.099764 13.062884 11.484743 9.181685 44 H 5.522399 6.720047 8.685341 7.982337 5.776440 45 H 4.826684 5.504135 7.207107 6.317750 4.271532 46 H 5.799777 6.801716 8.358186 6.287579 3.971225 47 H 5.429608 6.936234 8.818149 7.500430 5.133886 48 H 6.718163 8.072206 9.856829 7.990603 5.625309 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436795 6.187904 4.651742 4.332314 47 H 4.719874 6.816331 6.074716 4.766471 4.906617 48 H 3.315582 5.103893 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842146659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443615832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2189 1201. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 0.000005903 0.000002329 2 9 0.000002966 0.000004397 0.000002078 3 9 -0.000002902 -0.000002578 -0.000001331 4 8 -0.000001086 -0.000001402 -0.000000700 5 7 0.000004922 -0.000001344 0.000000111 6 7 0.000004704 -0.000003824 -0.000001031 7 7 0.000007728 -0.000003137 -0.000000375 8 7 -0.000001518 0.000001345 0.000000363 9 7 -0.000003658 -0.000007634 -0.000003369 10 6 0.000006417 -0.000004898 -0.000001152 11 6 0.000006623 -0.000001062 0.000000396 12 6 0.000003275 0.000000629 0.000000609 13 6 0.000000210 0.000000780 0.000000365 14 6 -0.000001169 0.000003289 0.000001109 15 6 -0.000004203 0.000003467 0.000000874 16 6 -0.000000842 0.000003242 0.000001224 17 6 -0.000000259 0.000004173 0.000001620 18 6 -0.000001081 0.000001832 0.000000503 19 6 -0.000003421 -0.000005921 -0.000002883 20 6 -0.000001655 -0.000000211 -0.000000287 21 6 -0.000000862 0.000000006 -0.000000052 22 6 -0.000001296 -0.000001930 -0.000000915 23 6 -0.000002636 -0.000004098 -0.000001849 24 6 -0.000003520 -0.000004308 -0.000001972 25 6 -0.000002962 -0.000002397 -0.000001281 26 6 0.000000152 0.000000824 0.000000380 27 6 -0.000001322 -0.000000949 -0.000000544 28 6 -0.000001462 -0.000000814 -0.000000503 29 6 -0.000000113 0.000000972 0.000000382 30 6 0.000001376 0.000002779 0.000001222 31 6 0.000001420 0.000002719 0.000001201 32 1 0.000006801 -0.000006930 -0.000001937 33 1 0.000007048 0.000000932 0.000001157 34 1 -0.000001384 -0.000001229 -0.000000620 35 1 -0.000000144 0.000004916 0.000001896 36 1 0.000000151 0.000005066 0.000001995 37 1 0.000000195 0.000001666 0.000000680 38 1 -0.000000772 -0.000001686 -0.000000758 39 1 -0.000004563 -0.000005965 -0.000002872 40 1 -0.000003610 -0.000002565 -0.000001428 41 1 -0.000002410 -0.000002387 -0.000001208 42 1 -0.000000258 0.000001004 0.000000368 43 1 0.000002461 0.000004232 0.000001944 44 1 0.000004200 0.000002426 0.000001426 45 1 0.000003237 0.000000081 0.000000403 46 1 -0.000005240 0.000001809 0.000000107 47 1 -0.000005191 0.000005192 0.000001437 48 1 -0.000004417 0.000003590 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007728 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000039 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 5.87D-11 DEPred=-1.47D-12 R=-3.98D+01 Trust test=-3.98D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.00755213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79844 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75155 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70919 0.00000 0.00000 0.00001 0.00001 1.70920 D18 -0.42943 0.00000 0.00000 0.00001 0.00001 -0.42942 D19 -2.47632 -0.00000 0.00000 0.00001 0.00001 -2.47631 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 0.00000 0.00000 -0.00000 -0.00000 3.13418 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 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0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.038032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103402 6.707355 2 9 0 -1.696998 11.031347 3.033323 3 9 0 2.321671 9.168296 -0.073682 4 8 0 1.177102 8.315078 4.493227 5 7 0 1.079510 11.286944 4.980478 6 7 0 2.365784 11.070334 5.323358 7 7 0 2.157543 13.025841 4.211451 8 7 0 -0.480710 7.326360 6.511799 9 7 0 3.577548 4.015335 12.028170 10 6 0 2.968094 12.140434 4.841978 11 6 0 0.976259 12.449061 4.316290 12 6 0 0.046940 10.313917 5.241100 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258356 8.319588 4.396130 15 6 0 -1.263090 7.089971 3.487262 16 6 0 -1.428190 7.895642 5.824561 17 6 0 -2.170590 7.374859 8.072479 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820988 4.525319 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209792 6.269720 10.078391 22 6 0 0.686041 5.658894 10.933817 23 6 0 1.889908 5.153190 10.432338 24 6 0 2.181800 5.265574 9.070272 25 6 0 1.276022 5.876146 8.223190 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221566 9.170869 1.995442 28 6 0 1.318244 9.627101 0.694054 29 6 0 0.425101 10.532919 0.153629 30 6 0 -0.603147 11.000370 0.960313 31 6 0 -0.697121 10.542555 2.259209 32 1 0 4.028954 12.289672 4.956897 33 1 0 0.036024 12.825310 3.949080 34 1 0 0.990441 7.853035 5.328555 35 1 0 -2.085188 8.975608 4.125583 36 1 0 -2.727388 7.232313 8.982244 37 1 0 -1.128351 6.670693 10.482278 38 1 0 0.463840 5.576366 11.987635 39 1 0 3.111383 4.873698 8.683869 40 1 0 1.495478 5.957900 7.169249 41 1 0 1.937457 8.463523 2.382125 42 1 0 0.535740 10.864243 -0.867926 43 1 0 -1.327371 11.713823 0.596299 44 1 0 -0.907521 10.831621 5.209938 45 1 0 0.199418 9.921295 6.243553 46 1 0 -0.412948 6.452166 3.721824 47 1 0 -2.178845 6.518883 3.627762 48 1 0 -1.198194 7.387810 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382843 3.400844 5.619267 3.013126 0.000000 6 N 6.202822 4.663902 5.722564 3.113441 1.348698 7 N 7.487720 4.497052 5.768011 4.819954 2.185708 8 N 2.551088 5.225522 7.390171 2.792944 4.523877 9 N 9.328286 12.567917 13.213064 9.001405 10.430074 10 C 7.365014 5.124880 5.780587 4.238234 2.077108 11 C 6.296683 3.286673 5.643174 4.142639 1.342506 12 C 3.966942 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752911 3.991088 5.463540 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955660 4.301391 17 C 1.711817 6.243980 9.474005 4.990200 5.952145 18 C 2.538354 6.275260 8.760107 4.096684 5.467547 19 C 8.171469 11.458164 12.306803 7.973113 9.426028 20 C 3.975386 7.547046 9.487657 4.770106 6.243070 21 C 4.688071 8.632373 10.857009 6.107456 7.267981 22 C 6.059508 9.846824 11.668601 6.984100 8.201952 23 C 6.748948 10.107623 11.255397 6.765993 8.246360 24 C 6.284006 9.205105 9.942972 5.590906 7.361953 25 C 4.971932 7.896181 8.987198 4.457667 6.311144 26 C 5.204326 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929023 30 C 6.834386 2.344107 3.602805 4.781377 4.367515 31 C 5.531729 1.355701 4.055130 3.669497 3.334042 32 H 8.284728 6.170093 6.161536 4.913802 3.115324 33 H 6.208105 2.657119 5.897504 4.684052 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452654 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133303 10.547550 6.047205 6.851761 37 H 4.410328 8.650178 11.382836 6.624790 7.513603 38 H 6.752839 10.705407 12.721198 8.010957 9.060353 39 H 7.106810 9.641880 9.785802 5.757258 7.679410 40 H 4.915329 7.282695 7.965506 3.580327 5.776024 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498088 2.587781 5.970892 5.888819 43 H 7.270611 2.557633 4.499343 5.745425 5.019594 44 H 3.696776 2.323965 6.411784 3.345492 2.051405 45 H 3.625322 3.890268 6.706596 2.568938 2.057891 46 H 4.223602 4.805384 5.409379 2.567832 5.214088 47 H 3.538156 4.576884 6.401151 3.903553 5.931368 48 H 4.648453 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688503 0.000000 9 N 9.807950 12.012773 7.606753 0.000000 10 C 1.318946 1.355915 6.152875 10.864162 0.000000 11 C 2.201330 1.318749 5.760650 11.720389 2.083028 12 C 2.440485 3.587388 3.289163 9.909674 3.468228 13 C 3.197760 4.419906 2.953627 9.960089 4.223811 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133021 10.287481 6.726466 16 C 4.972335 6.463633 1.301575 8.865605 6.189592 17 C 6.464742 8.097770 2.300819 7.744352 7.717054 18 C 5.742080 7.617914 1.376355 6.843681 7.046260 19 C 8.883539 11.096283 6.464996 1.159436 9.994124 20 C 6.221872 8.289708 2.455755 5.377742 7.517187 21 C 7.231170 9.255832 3.729673 4.819526 8.484353 22 C 7.973862 10.081044 4.867854 3.501386 9.183062 23 C 7.832032 10.037415 5.070811 2.586411 9.013112 24 C 6.911472 9.155898 4.228662 3.501481 8.109280 25 C 6.047826 8.245561 2.849226 4.820530 7.316899 26 C 3.619707 4.165591 4.409661 11.309556 4.257379 27 C 3.999028 4.543958 5.166957 11.523272 4.468943 28 C 4.960919 4.962654 6.509670 12.847512 5.122902 29 C 5.548077 5.067734 7.178359 13.907607 5.570596 30 C 5.277841 4.721635 6.658253 13.739228 5.396373 31 C 4.364510 4.257589 5.336223 12.502400 4.760013 32 H 2.094568 2.144718 6.883986 10.893637 1.077452 33 H 3.224338 2.147065 6.088760 12.467146 3.140598 34 H 3.498944 5.419222 1.960036 8.142844 4.746542 35 H 5.062972 5.866219 3.314875 10.914292 6.005415 36 H 7.352431 8.954774 3.340584 7.705766 8.583120 37 H 7.627599 9.513584 4.076032 5.620160 8.860694 38 H 8.843849 10.901025 5.825756 3.483337 10.020912 39 H 7.088530 9.347180 4.861746 3.484027 8.221077 40 H 5.504700 7.690428 2.492036 5.631846 6.768198 41 H 3.953451 4.920326 4.918829 10.748137 4.542330 42 H 6.459375 5.753504 8.246826 14.915409 6.336246 43 H 6.033122 5.189927 7.413488 14.629170 6.054652 44 H 3.283957 3.899512 3.763492 10.633245 4.107162 45 H 2.619196 4.195461 2.695964 8.930505 3.815043 46 H 5.622609 7.075335 2.924511 9.531924 6.711377 47 H 6.651647 7.841266 3.442869 10.486690 7.717976 48 H 5.879067 6.795459 4.132724 11.228102 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054016 4.644589 4.772103 3.903873 4.682834 18 C 6.703062 4.263564 4.238173 3.656467 4.325930 19 C 10.730292 8.835618 8.880659 8.881282 9.192138 20 C 7.544527 5.242674 5.249535 4.912656 5.438141 21 C 8.531868 6.310374 6.508829 6.131030 6.724970 22 C 9.485898 7.381377 7.567710 7.321293 7.829321 23 C 9.564022 7.548416 7.584617 7.508225 7.869345 24 C 8.698054 6.686251 6.540793 6.558146 6.809235 25 C 7.652250 5.486102 5.286614 5.199988 5.509036 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024060 3.636015 2.525889 3.554996 3.567797 28 C 4.604455 4.771117 3.793533 4.696150 4.571906 29 C 4.615530 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406895 4.702362 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118615 6.635637 7.563230 33 H 1.077240 2.824275 3.703236 4.709225 5.898736 34 H 4.706202 2.637003 1.919493 2.478745 3.008492 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918495 5.584741 5.821832 4.936867 5.688519 37 H 8.708520 6.490326 6.815715 6.306897 7.008865 38 H 10.312422 8.254328 8.534764 8.253616 8.805091 39 H 9.001146 7.130179 6.869205 7.025204 7.145110 40 H 7.109439 4.979046 4.551610 4.566329 4.737965 41 H 4.533145 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153209 5.413662 6.115909 6.037267 43 H 4.436848 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772264 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722556 10.257515 6.734458 27 C 4.827998 7.187681 6.529847 10.533353 7.362483 28 C 6.071488 8.466742 7.874491 11.876159 8.738691 29 C 6.522989 8.911742 8.507681 12.897966 9.517530 30 C 5.829317 8.135362 7.910536 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425885 7.714577 32 H 7.059799 8.502740 7.734127 10.106495 8.040415 33 H 5.473845 7.181851 7.017166 11.439821 8.010367 34 H 2.469335 4.213063 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800314 6.919762 42 H 7.580172 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685096 8.601757 13.554549 9.808965 44 H 3.044475 4.662477 4.599494 9.534965 5.743866 45 H 2.632097 3.930172 3.455486 7.854041 4.314689 46 H 2.745149 4.782140 4.140272 8.473090 5.014246 47 H 2.699051 4.526397 4.395801 9.382520 5.560967 48 H 3.427901 5.713552 5.374892 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998999 7.884243 6.673712 27 C 8.706292 9.618488 9.368545 8.137972 7.045780 28 C 10.083287 10.999959 10.732048 9.483126 8.411857 29 C 10.820298 11.833709 11.693545 10.504163 9.355609 30 C 10.279743 11.387017 11.407195 10.315776 9.085061 31 C 8.923801 10.050479 10.126106 9.084343 7.825455 32 H 8.968639 9.532359 9.245829 8.346843 7.705883 33 H 8.978008 10.028290 10.214251 9.379795 8.252060 34 H 5.148630 6.027096 5.843527 4.702631 3.516896 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086442 8.704395 7.417404 6.422621 42 H 11.894844 12.899589 12.733651 11.524860 10.396034 43 H 10.990783 12.148263 12.253181 11.211709 9.951161 44 H 6.708174 7.877776 8.206318 7.444929 6.197119 45 H 5.311067 6.356371 6.567991 5.796198 4.630472 46 H 6.362429 7.338249 7.212592 6.061898 4.842181 47 H 6.749064 7.894656 8.045006 7.085684 5.785082 48 H 7.780553 8.868225 8.852720 7.736814 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136008 5.710435 6.256622 6.252307 33 H 3.395676 4.310122 4.740024 4.451054 3.559730 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326476 9.154200 10.513587 11.136022 10.473287 38 H 10.034383 10.646057 12.028443 12.830145 12.335320 39 H 8.099968 8.171422 9.468228 10.583378 10.535044 40 H 5.844655 6.096431 7.444635 8.443662 8.269318 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715394 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390217 5.247607 0.000000 35 H 2.804533 7.004059 4.398965 3.488095 0.000000 36 H 7.763947 9.350318 8.015659 5.249475 5.199870 37 H 9.099238 9.418097 9.050842 5.696321 6.829036 38 H 10.984223 10.354216 10.832755 7.057187 8.936681 39 H 9.376402 8.350385 9.752138 4.963162 8.037910 40 H 7.066474 7.169682 7.724041 2.689750 5.584947 41 H 3.358345 5.063914 5.009588 3.154517 4.414017 42 H 3.376744 6.939953 5.224849 6.904383 5.947381 43 H 2.129402 6.930847 3.786211 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533880 2.451022 45 H 4.130950 4.682952 3.704673 2.395963 3.255695 46 H 4.353307 7.438574 6.392979 2.552160 3.054041 47 H 4.500931 8.579358 6.691780 3.836279 2.508405 48 H 3.199533 7.594376 5.775820 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844540 10.137704 7.346899 5.421259 42 H 10.993851 12.214016 13.900801 11.565352 9.465172 43 H 9.610829 11.099790 13.062900 11.484713 9.181655 44 H 5.522429 6.720093 8.685362 7.982271 5.776371 45 H 4.826722 5.504196 7.207136 6.317667 4.271438 46 H 5.799765 6.801712 8.358195 6.287636 3.971288 47 H 5.429581 6.936207 8.818141 7.500491 5.133954 48 H 6.718149 8.072201 9.856834 7.990647 5.625353 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436789 6.187900 4.651743 4.332317 47 H 4.719871 6.816330 6.074716 4.766472 4.906619 48 H 3.315582 5.103890 4.705186 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841266742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442735947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000004 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3100 1596. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000189 0.000005869 0.000002322 2 9 0.000002972 0.000004447 0.000002046 3 9 -0.000002924 -0.000002554 -0.000001326 4 8 -0.000001210 -0.000001374 -0.000000599 5 7 0.000004951 -0.000001398 -0.000000027 6 7 0.000004766 -0.000003785 -0.000000846 7 7 0.000007602 -0.000003269 -0.000000409 8 7 -0.000001440 0.000001330 0.000000313 9 7 -0.000003730 -0.000007614 -0.000003430 10 6 0.000006413 -0.000004920 -0.000001198 11 6 0.000006663 -0.000000799 0.000000449 12 6 0.000003251 0.000000574 0.000000599 13 6 0.000000372 0.000000783 0.000000348 14 6 -0.000001217 0.000003223 0.000001194 15 6 -0.000004189 0.000003496 0.000000887 16 6 -0.000001015 0.000003305 0.000001137 17 6 -0.000000274 0.000004270 0.000001673 18 6 -0.000001163 0.000001745 0.000000529 19 6 -0.000003195 -0.000006050 -0.000002679 20 6 -0.000001643 -0.000000213 -0.000000210 21 6 -0.000000873 0.000000040 -0.000000077 22 6 -0.000001404 -0.000001833 -0.000000894 23 6 -0.000002727 -0.000004054 -0.000001882 24 6 -0.000003547 -0.000004314 -0.000002156 25 6 -0.000002935 -0.000002430 -0.000001303 26 6 0.000000122 0.000000861 0.000000304 27 6 -0.000001352 -0.000000925 -0.000000522 28 6 -0.000001396 -0.000000878 -0.000000515 29 6 -0.000000151 0.000001028 0.000000379 30 6 0.000001360 0.000002774 0.000001240 31 6 0.000001474 0.000002613 0.000001186 32 1 0.000006792 -0.000006929 -0.000001924 33 1 0.000007042 0.000000863 0.000001149 34 1 -0.000001373 -0.000001191 -0.000000683 35 1 -0.000000113 0.000004891 0.000001907 36 1 0.000000178 0.000005050 0.000002011 37 1 0.000000222 0.000001719 0.000000679 38 1 -0.000000751 -0.000001667 -0.000000728 39 1 -0.000004548 -0.000006017 -0.000002876 40 1 -0.000003632 -0.000002599 -0.000001428 41 1 -0.000002413 -0.000002366 -0.000001202 42 1 -0.000000249 0.000001003 0.000000356 43 1 0.000002451 0.000004234 0.000001937 44 1 0.000004225 0.000002405 0.000001446 45 1 0.000003263 0.000000090 0.000000410 46 1 -0.000005251 0.000001800 0.000000097 47 1 -0.000005183 0.000005192 0.000001432 48 1 -0.000004407 0.000003573 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007614 RMS 0.000002882 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 0.000000035 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= -5.78D-11 DEPred=-2.04D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.04532412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 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 0.000210 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.455104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103432 6.707365 2 9 0 -1.697006 11.031334 3.033309 3 9 0 2.321693 9.168304 -0.073670 4 8 0 1.177108 8.315092 4.493238 5 7 0 1.079490 11.286958 4.980480 6 7 0 2.365762 11.070364 5.323376 7 7 0 2.157513 13.025861 4.211452 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577536 4.015290 12.028152 10 6 0 2.968067 12.140466 4.841995 11 6 0 0.976234 12.449070 4.316284 12 6 0 0.046927 10.313923 5.241099 13 6 0 0.063434 9.133614 4.239871 14 6 0 -1.258350 8.319583 4.396129 15 6 0 -1.263070 7.089962 3.487267 16 6 0 -1.428186 7.895643 5.824562 17 6 0 -2.170576 7.374890 8.072490 18 6 0 -0.877304 7.027781 7.795510 19 6 0 2.820980 4.525284 11.312737 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209763 6.269765 10.078399 22 6 0 0.686065 5.658927 10.933821 23 6 0 1.889903 5.153167 10.432328 24 6 0 2.181771 5.265507 9.070253 25 6 0 1.275997 5.876090 8.223175 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221578 9.170875 1.995449 28 6 0 1.318259 9.627103 0.694060 29 6 0 0.425111 10.532912 0.153628 30 6 0 -0.603145 11.000357 0.960305 31 6 0 -0.697122 10.542546 2.259202 32 1 0 4.028924 12.289716 4.956923 33 1 0 0.035999 12.825306 3.949061 34 1 0 0.990444 7.853043 5.328562 35 1 0 -2.085185 8.975596 4.125574 36 1 0 -2.727368 7.232357 8.982259 37 1 0 -1.128299 6.670783 10.482294 38 1 0 0.463885 5.576435 11.987646 39 1 0 3.111332 4.873587 8.683840 40 1 0 1.495433 5.957811 7.169227 41 1 0 1.937472 8.463537 2.382139 42 1 0 0.535753 10.864234 -0.867928 43 1 0 -1.327373 11.713803 0.596285 44 1 0 -0.907539 10.831619 5.209931 45 1 0 0.199404 9.921305 6.243553 46 1 0 -0.412926 6.452163 3.721837 47 1 0 -2.178823 6.518868 3.627763 48 1 0 -1.198168 7.387796 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850252 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646702 4.215435 4.784840 0.000000 5 N 5.382811 3.400845 5.619270 3.013125 0.000000 6 N 6.202790 4.663906 5.722576 3.113447 1.348698 7 N 7.487686 4.497052 5.768013 4.819952 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523887 9 N 9.328285 12.567930 13.213053 9.001404 10.430104 10 C 7.364980 5.124883 5.780597 4.238237 2.077108 11 C 6.296651 3.286672 5.643171 4.142637 1.342506 12 C 3.966912 2.903500 5.893536 2.414940 1.442534 13 C 3.993450 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752929 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301387 17 C 1.711817 6.243972 9.474003 4.990192 5.952120 18 C 2.538353 6.275261 8.760103 4.096679 5.467543 19 C 8.171468 11.458176 12.306794 7.973112 9.426054 20 C 3.975386 7.547051 9.487651 4.770102 6.243077 21 C 4.688071 8.632365 10.856993 6.107438 7.267956 22 C 6.059508 9.846820 11.668584 6.984085 8.201938 23 C 6.748947 10.107633 11.255388 6.765991 8.246382 24 C 6.284004 9.205127 9.942973 5.590920 7.362007 25 C 4.971930 7.896201 8.987201 4.457683 6.311195 26 C 5.204318 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834379 2.344107 3.602805 4.781377 4.367517 31 C 5.531720 1.355701 4.055129 3.669497 3.334045 32 H 8.284695 6.170097 6.161552 4.913807 3.115324 33 H 6.208073 2.657112 5.897493 4.684046 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452660 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133294 10.547548 6.047195 6.851730 37 H 4.410330 8.650157 11.382813 6.624760 7.513546 38 H 6.752841 10.705397 12.721176 8.010935 9.060322 39 H 7.106807 9.641912 9.785811 5.757284 7.679491 40 H 4.915324 7.282727 7.965521 3.580366 5.776109 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765268 4.498087 2.587781 5.970893 5.888822 43 H 7.270603 2.557632 4.499343 5.745425 5.019597 44 H 3.696743 2.323967 6.411785 3.345492 2.051405 45 H 3.625288 3.890270 6.706596 2.568936 2.057891 46 H 4.223617 4.805387 5.409384 2.567834 5.214090 47 H 3.538186 4.576884 6.401152 3.903554 5.931368 48 H 4.648470 3.724715 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688513 0.000000 9 N 9.807981 12.012812 7.606751 0.000000 10 C 1.318946 1.355915 6.152885 10.864198 0.000000 11 C 2.201330 1.318749 5.760659 11.720423 2.083028 12 C 2.440485 3.587388 3.289172 9.909696 3.468227 13 C 3.197764 4.419905 2.953630 9.960094 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133009 10.287458 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464714 8.097743 2.300820 7.744351 7.717025 18 C 5.742073 7.617909 1.376355 6.843681 7.046253 19 C 8.883565 11.096316 6.464995 1.159436 9.994155 20 C 6.221875 8.289715 2.455755 5.377741 7.517191 21 C 7.231136 9.255803 3.729671 4.819526 8.484319 22 C 7.973840 10.081028 4.867851 3.501386 9.183040 23 C 7.832053 10.037441 5.070809 2.586411 9.013136 24 C 6.911534 9.155961 4.228662 3.501481 8.109346 25 C 6.047884 8.245618 2.849227 4.820530 7.316959 26 C 3.619715 4.165591 4.409663 11.309559 4.257385 27 C 3.999039 4.543959 5.166956 11.523269 4.468951 28 C 4.960931 4.962656 6.509669 12.847507 5.122912 29 C 5.548088 5.067736 7.178360 13.907606 5.570605 30 C 5.277850 4.721637 6.658255 13.739232 5.396380 31 C 4.364517 4.257590 5.336225 12.502407 4.760019 32 H 2.094568 2.144718 6.883996 10.893675 1.077452 33 H 3.224338 2.147066 6.088768 12.467180 3.140598 34 H 3.498954 5.419227 1.960036 8.142844 4.746550 35 H 5.062975 5.866218 3.314876 10.914293 6.005416 36 H 7.352395 8.954739 3.340584 7.705764 8.583083 37 H 7.627530 9.513519 4.076027 5.620161 8.860623 38 H 8.843805 10.900987 5.825753 3.483337 10.020867 39 H 7.088627 9.347277 4.861747 3.484027 8.221182 40 H 5.504801 7.690521 2.492039 5.631846 6.768300 41 H 3.953461 4.920326 4.918827 10.748129 4.542337 42 H 6.459386 5.753506 8.246826 14.915407 6.336256 43 H 6.033129 5.189928 7.413491 14.629177 6.054659 44 H 3.283956 3.899513 3.763501 10.633268 4.107162 45 H 2.619193 4.195461 2.695977 8.930531 3.815041 46 H 5.622616 7.075336 2.924495 9.531894 6.711383 47 H 6.651651 7.841266 3.442857 10.486663 7.717979 48 H 5.879073 6.795459 4.132714 11.228077 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053992 4.644568 4.772094 3.903874 4.682843 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730322 8.835638 8.880664 8.881278 9.192117 20 C 7.544535 5.242680 5.249535 4.912653 5.438131 21 C 8.531844 6.310355 6.508815 6.131026 6.724968 22 C 9.485886 7.381367 7.567700 7.321288 7.829314 23 C 9.564046 7.548432 7.584621 7.508221 7.869326 24 C 8.698110 6.686291 6.540810 6.558144 6.809207 25 C 7.652302 5.486143 5.286633 5.199986 5.509009 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024057 3.636015 2.525889 3.554997 3.567799 28 C 4.604453 4.771118 3.793533 4.696151 4.571908 29 C 4.615529 5.106206 4.334308 5.072641 5.081044 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709220 5.898729 34 H 4.706205 2.637007 1.919494 2.478743 3.008485 35 H 4.633970 2.753437 2.157452 1.089591 2.153817 36 H 7.918465 5.584716 5.821822 4.936868 5.688531 37 H 8.708464 6.490282 6.815689 6.306890 7.008872 38 H 10.312391 8.254305 8.534747 8.253611 8.805089 39 H 9.001229 7.130239 6.869234 7.025203 7.145074 40 H 7.109522 4.979113 4.551645 4.566329 4.737925 41 H 4.533142 3.895093 2.722534 3.780233 3.653968 42 H 5.438914 6.153211 5.413663 6.115910 6.037269 43 H 4.436847 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753468 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529844 10.533349 7.362479 28 C 6.071487 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681642 9.046931 31 C 4.500260 6.782288 6.560240 11.425891 7.714578 32 H 7.059796 8.502710 7.734120 10.106527 8.040419 33 H 5.473839 7.181829 7.017163 11.439851 8.010375 34 H 2.469333 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718320 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971500 9.579679 13.920242 10.585970 43 H 6.474827 8.685091 8.601756 13.554556 9.808966 44 H 3.044471 4.662455 4.599491 9.534986 5.743872 45 H 2.632092 3.930146 3.455481 7.854064 4.314697 46 H 2.745148 4.782148 4.140265 8.473061 5.014230 47 H 2.699053 4.526416 4.395800 9.382496 5.560957 48 H 3.427902 5.713561 5.374888 10.150477 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053633 8.999000 7.884256 6.673726 27 C 8.706277 9.618474 9.368541 8.137980 7.045789 28 C 10.083273 10.999945 10.732043 9.483132 8.411865 29 C 10.820285 11.833698 11.693543 10.504172 9.355619 30 C 10.279732 11.387009 11.407197 10.315790 9.085074 31 C 8.923790 10.050471 10.126110 9.084360 7.825471 32 H 8.968601 9.532333 9.245853 8.346914 7.705946 33 H 8.977990 10.028282 10.214275 9.379846 8.252106 34 H 5.148614 6.027083 5.843526 4.702644 3.516913 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289224 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086425 8.704387 7.417408 6.422627 42 H 11.894832 12.899578 12.733648 11.524867 10.396043 43 H 10.990773 12.148256 12.253186 11.211724 9.951175 44 H 6.708159 7.877769 8.206335 7.444967 6.197156 45 H 5.311046 6.356361 6.568011 5.796246 4.630521 46 H 6.362422 7.338237 7.212565 6.061860 4.842145 47 H 6.749070 7.894655 8.044985 7.085646 5.785046 48 H 7.780549 8.868216 8.852700 7.736786 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137111 5.136019 5.710449 6.256635 6.252317 33 H 3.395666 4.310112 4.740013 4.451044 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234964 8.256364 9.528702 9.938638 9.113830 37 H 8.326452 9.154175 10.513563 11.135999 10.473265 38 H 10.034365 10.646037 12.028423 12.830127 12.335305 39 H 8.099992 8.171440 9.468242 10.583396 10.535068 40 H 5.844683 6.096454 7.444655 8.443683 8.269342 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443717 4.433325 5.668798 6.124720 5.451711 46 H 3.360041 3.611566 4.716427 5.485157 5.324314 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715401 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390226 5.247607 0.000000 35 H 2.804533 7.004061 4.398960 3.488094 0.000000 36 H 7.763940 9.350278 8.015633 5.249466 5.199872 37 H 9.099215 9.418019 9.050795 5.696295 6.829032 38 H 10.984208 10.354164 10.832731 7.057168 8.936679 39 H 9.376428 8.350500 9.752212 4.963186 8.037913 40 H 7.066502 7.169790 7.724112 2.689790 5.584951 41 H 3.358345 5.063925 5.009578 3.154516 4.414017 42 H 3.376745 6.939967 5.224839 6.904383 5.947381 43 H 2.129402 6.930856 3.786202 6.532395 4.530778 44 H 2.972312 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704675 2.395968 3.255695 46 H 4.353310 7.438582 6.392974 2.552151 3.054041 47 H 4.500931 8.579363 6.691773 3.836273 2.508405 48 H 3.199535 7.594382 5.775812 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263292 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844515 10.137682 7.346913 5.421280 42 H 10.993848 12.213994 13.900783 11.565368 9.465191 43 H 9.610823 11.099769 13.062887 11.484738 9.181680 44 H 5.522403 6.720053 8.685344 7.982326 5.776429 45 H 4.826691 5.504145 7.207111 6.317736 4.271516 46 H 5.799775 6.801715 8.358187 6.287588 3.971236 47 H 5.429604 6.936229 8.818148 7.500440 5.133898 48 H 6.718161 8.072205 9.856829 7.990611 5.625316 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371170 6.436794 6.187904 4.651742 4.332314 47 H 4.719872 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841501261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442970446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2397 2190. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 1778. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000005955 0.000002347 2 9 0.000002954 0.000004373 0.000002100 3 9 -0.000002921 -0.000002575 -0.000001315 4 8 -0.000001037 -0.000001397 -0.000000756 5 7 0.000005033 -0.000001384 0.000000216 6 7 0.000004587 -0.000003797 -0.000001158 7 7 0.000007841 -0.000003074 -0.000000346 8 7 -0.000001602 0.000001282 0.000000588 9 7 -0.000003747 -0.000007562 -0.000003459 10 6 0.000006430 -0.000004926 -0.000001107 11 6 0.000006504 -0.000001170 0.000000349 12 6 0.000003305 0.000000709 0.000000607 13 6 0.000000185 0.000000747 0.000000402 14 6 -0.000001165 0.000003315 0.000001004 15 6 -0.000004208 0.000003470 0.000000877 16 6 -0.000000656 0.000003167 0.000001347 17 6 -0.000000187 0.000004111 0.000001603 18 6 -0.000000925 0.000001903 0.000000289 19 6 -0.000003016 -0.000006206 -0.000002483 20 6 -0.000001677 -0.000000209 -0.000000293 21 6 -0.000000898 0.000000043 -0.000000205 22 6 -0.000001539 -0.000001843 -0.000000822 23 6 -0.000002747 -0.000004015 -0.000001995 24 6 -0.000003481 -0.000004254 -0.000002236 25 6 -0.000003110 -0.000002317 -0.000001285 26 6 0.000000163 0.000000786 0.000000429 27 6 -0.000001273 -0.000000968 -0.000000598 28 6 -0.000001474 -0.000000792 -0.000000501 29 6 -0.000000106 0.000000946 0.000000402 30 6 0.000001415 0.000002775 0.000001168 31 6 0.000001358 0.000002804 0.000001205 32 1 0.000006814 -0.000006922 -0.000001945 33 1 0.000007033 0.000000964 0.000001156 34 1 -0.000001408 -0.000001248 -0.000000592 35 1 -0.000000171 0.000004946 0.000001882 36 1 0.000000142 0.000005068 0.000001978 37 1 0.000000217 0.000001627 0.000000691 38 1 -0.000000755 -0.000001720 -0.000000701 39 1 -0.000004509 -0.000005979 -0.000002848 40 1 -0.000003596 -0.000002565 -0.000001377 41 1 -0.000002413 -0.000002395 -0.000001199 42 1 -0.000000261 0.000001001 0.000000380 43 1 0.000002464 0.000004229 0.000001954 44 1 0.000004164 0.000002443 0.000001415 45 1 0.000003224 0.000000064 0.000000395 46 1 -0.000005228 0.000001806 0.000000117 47 1 -0.000005202 0.000005189 0.000001440 48 1 -0.000004418 0.000003598 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007841 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000074 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -2.73D-12 DEPred=-1.46D-11 R= 1.88D-01 Trust test= 1.88D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.22416855D-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= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000070 0.000004 NO Predicted change in Energy=-5.879146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902710 8.103371 6.707345 2 9 0 -1.696989 11.031362 3.033338 3 9 0 2.321648 9.168287 -0.073696 4 8 0 1.177096 8.315063 4.493217 5 7 0 1.079530 11.286930 4.980475 6 7 0 2.365807 11.070305 5.323337 7 7 0 2.157570 13.025823 4.211448 8 7 0 -0.480711 7.326367 6.511802 9 7 0 3.577559 4.015380 12.028190 10 6 0 2.968121 12.140403 4.841958 11 6 0 0.976282 12.449053 4.316297 12 6 0 0.046955 10.313910 5.241102 13 6 0 0.063433 9.133606 4.239867 14 6 0 -1.258361 8.319594 4.396132 15 6 0 -1.263110 7.089981 3.487258 16 6 0 -1.428194 7.895641 5.824562 17 6 0 -2.170604 7.374827 8.072468 18 6 0 -0.877316 7.027764 7.795505 19 6 0 2.820996 4.525354 11.312767 20 6 0 0.069017 6.385151 8.712404 21 6 0 -0.209821 6.269676 10.078383 22 6 0 0.686015 5.658860 10.933814 23 6 0 1.889911 5.153213 10.432349 24 6 0 2.181829 5.265642 9.070292 25 6 0 1.276048 5.876202 8.223206 26 6 0 0.193136 9.629453 2.812230 27 6 0 1.221554 9.170862 1.995434 28 6 0 1.318229 9.627098 0.694047 29 6 0 0.425091 10.532926 0.153630 30 6 0 -0.603149 11.000383 0.960321 31 6 0 -0.697120 10.542565 2.259216 32 1 0 4.028984 12.289630 4.956865 33 1 0 0.036047 12.825314 3.949102 34 1 0 0.990439 7.853026 5.328547 35 1 0 -2.085190 8.975622 4.125592 36 1 0 -2.727407 7.232267 8.982227 37 1 0 -1.128404 6.670603 10.482260 38 1 0 0.463793 5.576297 11.987625 39 1 0 3.111436 4.873809 8.683899 40 1 0 1.495525 5.957990 7.169272 41 1 0 1.937441 8.463509 2.382111 42 1 0 0.535728 10.864253 -0.867924 43 1 0 -1.327368 11.713844 0.596314 44 1 0 -0.907503 10.831622 5.209947 45 1 0 0.199437 9.921285 6.243553 46 1 0 -0.412971 6.452169 3.721811 47 1 0 -2.178869 6.518899 3.627761 48 1 0 -1.198219 7.387825 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850281 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646719 4.215435 4.784838 0.000000 5 N 5.382877 3.400841 5.619266 3.013127 0.000000 6 N 6.202858 4.663895 5.722551 3.113437 1.348698 7 N 7.487755 4.497048 5.768012 4.819956 2.185708 8 N 2.551088 5.225517 7.390173 2.792943 4.523867 9 N 9.328287 12.567905 13.213077 9.001407 10.430047 10 C 7.365049 5.124874 5.780576 4.238233 2.077108 11 C 6.296716 3.286671 5.643180 4.142644 1.342506 12 C 3.966973 2.903498 5.893535 2.414941 1.442534 13 C 3.993474 2.855920 4.869042 1.405149 2.493543 14 C 2.844703 3.066478 5.789310 2.437396 3.822601 15 C 3.752893 3.991087 5.463537 2.909877 5.033094 16 C 1.731085 4.206653 7.104251 2.955661 4.301396 17 C 1.711817 6.243989 9.474008 4.990209 5.952172 18 C 2.538354 6.275261 8.760110 4.096689 5.467553 19 C 8.171470 11.458153 12.306816 7.973116 9.426003 20 C 3.975387 7.547042 9.487663 4.770110 6.243065 21 C 4.688069 8.632381 10.857025 6.107474 7.268008 22 C 6.059507 9.846828 11.668618 6.984116 8.201968 23 C 6.748949 10.107614 11.255407 6.765996 8.246341 24 C 6.284008 9.205084 9.942972 5.590893 7.361900 25 C 4.971935 7.896161 8.987195 4.457651 6.311094 26 C 5.204335 2.363643 3.615496 2.349790 2.869531 27 C 6.352259 3.613391 2.343398 2.640698 3.661746 28 C 7.503187 4.066421 1.344167 4.021821 4.602769 29 C 7.741328 3.611699 2.347519 4.931170 4.929020 30 C 6.834394 2.344108 3.602805 4.781377 4.367511 31 C 5.531740 1.355701 4.055130 3.669497 3.334039 32 H 8.284765 6.170086 6.161519 4.913798 3.115324 33 H 6.208135 2.657123 5.897519 4.684060 2.125844 34 H 4.137676 4.753112 5.717190 0.972675 3.452650 35 H 2.845103 2.360040 6.090267 3.348731 4.011038 36 H 2.442262 7.133314 10.547553 6.047215 6.851794 37 H 4.410325 8.650200 11.382860 6.624819 7.513661 38 H 6.752837 10.705418 12.721222 8.010980 9.060387 39 H 7.106812 9.641849 9.785795 5.757232 7.679330 40 H 4.915334 7.282664 7.965492 3.580288 5.775940 41 H 6.501108 4.497448 2.583663 2.248761 3.931820 42 H 8.765274 4.498088 2.587781 5.970892 5.888816 43 H 7.270620 2.557633 4.499343 5.745425 5.019590 44 H 3.696810 2.323965 6.411784 3.345493 2.051405 45 H 3.625359 3.890268 6.706595 2.568938 2.057892 46 H 4.223585 4.805383 5.409373 2.567831 5.214087 47 H 3.538126 4.576885 6.401148 3.903552 5.931367 48 H 4.648436 3.724710 4.678644 3.272336 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.850998 6.688494 0.000000 9 N 9.807924 12.012740 7.606755 0.000000 10 C 1.318946 1.355915 6.152866 10.864131 0.000000 11 C 2.201330 1.318749 5.760640 11.720357 2.083029 12 C 2.440485 3.587388 3.289152 9.909652 3.468228 13 C 3.197755 4.419906 2.953623 9.960085 4.223808 14 C 4.643351 5.818186 2.463189 10.008032 5.714936 15 C 5.690623 6.889101 3.133033 10.287505 6.726462 16 C 4.972339 6.463637 1.301574 8.865607 6.189596 17 C 6.464774 8.097798 2.300819 7.744353 7.717086 18 C 5.742090 7.617921 1.376355 6.843683 7.046269 19 C 8.883516 11.096254 6.464999 1.159436 9.994098 20 C 6.221872 8.289703 2.455756 5.377743 7.517186 21 C 7.231208 9.255863 3.729676 4.819527 8.484392 22 C 7.973889 10.081063 4.867856 3.501387 9.183089 23 C 7.832015 10.037392 5.070812 2.586412 9.013092 24 C 6.911414 9.155838 4.228662 3.501482 8.109217 25 C 6.047770 8.245506 2.849225 4.820531 7.316841 26 C 3.619697 4.165590 4.409660 11.309555 4.257371 27 C 3.999016 4.543959 5.166957 11.523278 4.468934 28 C 4.960906 4.962654 6.509671 12.847519 5.122891 29 C 5.548064 5.067731 7.178359 13.907610 5.570584 30 C 5.277830 4.721631 6.658252 13.739225 5.396362 31 C 4.364500 4.257585 5.336220 12.502395 4.760004 32 H 2.094568 2.144718 6.883978 10.893606 1.077452 33 H 3.224338 2.147065 6.088751 12.467113 3.140598 34 H 3.498936 5.419219 1.960036 8.142845 4.746536 35 H 5.062969 5.866218 3.314874 10.914293 6.005412 36 H 7.352471 8.954810 3.340584 7.705767 8.583162 37 H 7.627672 9.513650 4.076036 5.620160 8.860770 38 H 8.843897 10.901066 5.825759 3.483338 10.020963 39 H 7.088434 9.347085 4.861745 3.484028 8.220975 40 H 5.504601 7.690337 2.492034 5.631846 6.768098 41 H 3.953440 4.920329 4.918830 10.748148 4.542323 42 H 6.459362 5.753501 8.246826 14.915414 6.336234 43 H 6.033111 5.189921 7.413486 14.629164 6.054641 44 H 3.283958 3.899512 3.763481 10.633220 4.107163 45 H 2.619199 4.195461 2.695951 8.930479 3.815045 46 H 5.622603 7.075334 2.924527 9.531957 6.711373 47 H 6.651642 7.841266 3.442882 10.486719 7.717972 48 H 5.879060 6.795458 4.132735 11.228128 6.760457 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439669 1.547857 0.000000 14 C 4.696002 2.528858 1.560184 0.000000 15 C 5.867012 3.896916 2.550007 1.529059 0.000000 16 C 5.365624 2.892147 2.503750 1.499664 2.477767 17 C 7.054040 4.644612 4.772112 3.903872 4.682823 18 C 6.703065 4.263568 4.238176 3.656468 4.325933 19 C 10.730264 8.835599 8.880656 8.881287 9.192161 20 C 7.544520 5.242668 5.249535 4.912658 5.438152 21 C 8.531892 6.310393 6.508843 6.131035 6.724972 22 C 9.485911 7.381386 7.567720 7.321297 7.829329 23 C 9.564000 7.548399 7.584615 7.508229 7.869365 24 C 8.698000 6.686210 6.540776 6.558148 6.809265 25 C 7.652200 5.486061 5.286596 5.199989 5.509064 26 C 3.290240 2.527700 1.516850 2.516211 3.004202 27 C 4.024065 3.636015 2.525889 3.554995 3.567795 28 C 4.604460 4.771117 3.793533 4.696149 4.571903 29 C 4.615534 5.106204 4.334308 5.072639 5.081039 30 C 3.981937 4.383944 3.832050 4.406895 4.702361 31 C 3.265969 3.081813 2.546878 3.134167 3.707932 32 H 3.123257 4.454303 5.118610 6.635633 7.563223 33 H 1.077241 2.824276 3.703243 4.709229 5.898742 34 H 4.706200 2.636998 1.919492 2.478747 3.008499 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918527 5.584767 5.821843 4.936866 5.688506 37 H 8.708576 6.490370 6.815741 6.306902 7.008857 38 H 10.312453 8.254351 8.534781 8.253621 8.805094 39 H 9.001063 7.130119 6.869178 7.025205 7.145149 40 H 7.109358 4.978979 4.551575 4.566330 4.738006 41 H 4.533151 3.895093 2.722534 3.780230 3.653964 42 H 5.438918 6.153209 5.413662 6.115908 6.037264 43 H 4.436848 5.042087 4.676263 5.095519 5.453603 44 H 2.638814 1.086272 2.183353 2.663772 4.134487 45 H 3.272218 1.087342 2.157241 2.846674 4.213369 46 H 6.184339 4.175263 2.772263 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805493 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715883 6.598114 5.684250 0.000000 20 C 3.586482 2.530786 1.466015 4.218308 0.000000 21 C 4.714148 3.014918 2.496354 3.708397 1.398922 22 C 5.964690 4.392279 3.763893 2.446750 2.417199 23 C 6.305747 5.195421 4.257281 1.426976 2.791333 24 C 5.521225 4.938420 3.753469 2.446478 2.417719 25 C 4.140598 3.761384 2.479113 3.709049 1.398310 26 C 3.835225 6.191987 5.722558 10.257514 6.734460 27 C 4.827999 7.187686 6.529850 10.533359 7.362487 28 C 6.071488 8.466746 7.874494 11.876166 8.738696 29 C 6.522990 8.911746 8.507683 12.897969 9.517533 30 C 5.829318 8.135368 7.910537 12.681636 9.046931 31 C 4.500263 6.782302 6.560243 11.425881 7.714576 32 H 7.059804 8.502775 7.734139 10.106469 8.040416 33 H 5.473849 7.181871 7.017167 11.439792 8.010358 34 H 2.469338 4.213071 3.202412 7.087681 3.801863 35 H 2.117664 4.260009 4.326820 9.773998 5.691220 36 H 3.478343 1.076110 2.207480 6.598755 2.934347 37 H 4.825427 2.718310 2.721996 4.570514 2.155850 38 H 6.851447 5.050071 4.634566 2.667643 3.396640 39 H 6.157558 5.876129 4.619406 2.667719 3.397246 40 H 3.756444 4.032828 2.677118 4.580161 2.144447 41 H 4.847725 7.102213 6.268098 9.800324 6.919768 42 H 7.580172 9.971507 9.579684 13.920249 10.585975 43 H 6.474829 8.685102 8.601758 13.554545 9.808964 44 H 3.044479 4.662498 4.599495 9.534943 5.743857 45 H 2.632103 3.930200 3.455491 7.854017 4.314681 46 H 2.745150 4.782132 4.140278 8.473121 5.014262 47 H 2.699049 4.526379 4.395801 9.382547 5.560978 48 H 3.427901 5.713543 5.374895 10.150524 6.474993 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782584 2.404133 1.382309 0.000000 26 C 8.015451 9.053654 8.998999 7.884230 6.673698 27 C 8.706307 9.618503 9.368551 8.137966 7.045771 28 C 10.083302 10.999975 10.732054 9.483121 8.411851 29 C 10.820311 11.833721 11.693548 10.504155 9.355600 30 C 10.279754 11.387026 11.407193 10.315764 9.085048 31 C 8.923812 10.050487 10.126102 9.084328 7.825440 32 H 8.968683 9.532391 9.245811 8.346777 7.705823 33 H 8.978025 10.028296 10.214228 9.379745 8.252014 34 H 5.148647 6.027110 5.843529 4.702618 3.516881 35 H 6.802564 8.064266 8.377794 7.511422 6.139606 36 H 2.909705 4.235062 5.267347 5.289232 4.294494 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386485 3.862197 3.383915 2.136408 1.079646 41 H 8.285906 9.086460 8.704404 7.417401 6.422615 42 H 11.894857 12.899602 12.733655 11.524853 10.396027 43 H 10.990793 12.148270 12.253177 11.211694 9.951147 44 H 6.708188 7.877780 8.206299 7.444889 6.197081 45 H 5.311089 6.356381 6.567970 5.796149 4.630423 46 H 6.362435 7.338263 7.212619 6.061937 4.842218 47 H 6.749058 7.894659 8.045029 7.085724 5.785120 48 H 7.780557 8.868235 8.852741 7.736844 6.467299 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137094 5.135995 5.710419 6.256606 6.252293 33 H 3.395687 4.310136 4.740039 4.451068 3.559741 34 H 3.181703 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039188 36 H 7.234980 8.256375 9.528710 9.938647 9.113843 37 H 8.326501 9.154224 10.513610 11.136044 10.473309 38 H 10.034400 10.646078 12.028464 12.830164 12.335335 39 H 8.099945 8.171406 9.468214 10.583361 10.535022 40 H 5.844627 6.096409 7.444617 8.443642 8.269294 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176689 5.237496 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360035 3.611557 4.716416 5.485147 5.324307 47 H 3.995878 4.610887 5.522434 5.912918 5.448103 48 H 2.664135 3.038784 3.795157 4.214828 3.949800 31 32 33 34 35 31 C 0.000000 32 H 5.715383 0.000000 33 H 2.933291 4.152841 0.000000 34 H 4.416137 5.390210 5.247608 0.000000 35 H 2.804533 7.004055 4.398969 3.488096 0.000000 36 H 7.763956 9.350363 8.015684 5.249485 5.199869 37 H 9.099261 9.418180 9.050888 5.696348 6.829040 38 H 10.984238 10.354275 10.832777 7.057207 8.936682 39 H 9.376377 8.350274 9.752064 4.963139 8.037907 40 H 7.066446 7.169576 7.723970 2.689710 5.584945 41 H 3.358345 5.063903 5.009601 3.154519 4.414016 42 H 3.376744 6.939935 5.224863 6.904384 5.947381 43 H 2.129402 6.930833 3.786220 6.532395 4.530779 44 H 2.972310 5.153517 2.540635 3.533876 2.451022 45 H 4.130949 4.682954 3.704671 2.395958 3.255696 46 H 4.353305 7.438567 6.392985 2.552168 3.054041 47 H 4.500931 8.579353 6.691785 3.836284 2.508406 48 H 3.199531 7.594367 5.775827 3.651999 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263266 0.000000 38 H 4.685980 2.449229 0.000000 39 H 6.304237 4.943563 4.291632 0.000000 40 H 4.769041 4.285874 4.942337 2.465910 0.000000 41 H 8.175469 8.844565 10.137728 7.346887 5.421238 42 H 10.993855 12.214038 13.900820 11.565337 9.465154 43 H 9.610837 11.099811 13.062914 11.484689 9.181631 44 H 5.522454 6.720131 8.685379 7.982214 5.776312 45 H 4.826755 5.504247 7.207161 6.317597 4.271359 46 H 5.799754 6.801708 8.358202 6.287685 3.971342 47 H 5.429558 6.936184 8.818134 7.500545 5.134013 48 H 6.718136 8.072196 9.856839 7.990685 5.625390 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246959 4.715953 0.000000 45 H 4.478448 7.181601 6.118473 1.767023 0.000000 46 H 3.371160 6.436784 6.187897 4.651743 4.332319 47 H 4.719868 6.816328 6.074716 4.766473 4.906621 48 H 3.315581 5.103887 4.705184 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704167 0.0657470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839813369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441282609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 0.000005837 0.000002311 2 9 0.000002976 0.000004479 0.000002030 3 9 -0.000002937 -0.000002541 -0.000001322 4 8 -0.000001284 -0.000001354 -0.000000529 5 7 0.000004978 -0.000001419 -0.000000098 6 7 0.000004795 -0.000003780 -0.000000737 7 7 0.000007484 -0.000003316 -0.000000447 8 7 -0.000001430 0.000001374 0.000000240 9 7 -0.000003678 -0.000007656 -0.000003376 10 6 0.000006419 -0.000004947 -0.000001220 11 6 0.000006708 -0.000000637 0.000000475 12 6 0.000003229 0.000000535 0.000000601 13 6 0.000000457 0.000000776 0.000000325 14 6 -0.000001242 0.000003200 0.000001251 15 6 -0.000004189 0.000003502 0.000000894 16 6 -0.000001109 0.000003337 0.000001022 17 6 -0.000000325 0.000004322 0.000001739 18 6 -0.000001227 0.000001694 0.000000539 19 6 -0.000003470 -0.000005856 -0.000002943 20 6 -0.000001641 -0.000000216 -0.000000167 21 6 -0.000000828 0.000000004 0.000000010 22 6 -0.000001221 -0.000001900 -0.000000950 23 6 -0.000002703 -0.000004076 -0.000001835 24 6 -0.000003578 -0.000004350 -0.000001972 25 6 -0.000002830 -0.000002491 -0.000001269 26 6 0.000000099 0.000000892 0.000000264 27 6 -0.000001374 -0.000000910 -0.000000509 28 6 -0.000001361 -0.000000910 -0.000000537 29 6 -0.000000169 0.000001058 0.000000385 30 6 0.000001355 0.000002770 0.000001250 31 6 0.000001514 0.000002539 0.000001170 32 1 0.000006791 -0.000006926 -0.000001919 33 1 0.000007060 0.000000817 0.000001153 34 1 -0.000001349 -0.000001179 -0.000000718 35 1 -0.000000095 0.000004870 0.000001923 36 1 0.000000186 0.000005041 0.000002027 37 1 0.000000206 0.000001752 0.000000683 38 1 -0.000000753 -0.000001649 -0.000000771 39 1 -0.000004584 -0.000006011 -0.000002878 40 1 -0.000003639 -0.000002604 -0.000001461 41 1 -0.000002417 -0.000002358 -0.000001197 42 1 -0.000000244 0.000001003 0.000000350 43 1 0.000002445 0.000004238 0.000001934 44 1 0.000004242 0.000002391 0.000001458 45 1 0.000003276 0.000000097 0.000000415 46 1 -0.000005259 0.000001797 0.000000089 47 1 -0.000005173 0.000005196 0.000001429 48 1 -0.000004401 0.000003565 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007656 RMS 0.000002883 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 0.000000067 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= 1.60D-10 DEPred=-5.88D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.51573493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54286 0.45714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92503 0.00000 -0.00000 0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 0.00000 -0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 -0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 -0.00000 0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A8 1.95799 0.00000 -0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13900 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 0.00000 1.93288 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 0.00000 -0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90080 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 -0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24849 0.00000 -0.00000 -0.00000 -0.00000 2.24848 A45 1.98929 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 -0.00000 0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 0.00000 2.11557 A49 2.09203 0.00000 -0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A53 2.07601 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 -0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 0.00000 2.09348 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 -0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 -0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 0.00000 -0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 -0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A66 2.10375 -0.00000 -0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 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0.00000 0.00001 -0.84945 D7 -2.93284 -0.00000 0.00001 0.00000 0.00001 -2.93283 D8 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 0.00000 -0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 -0.00000 0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 -0.00000 -0.00000 -0.00000 0.08222 D14 -1.34610 -0.00000 -0.00001 -0.00000 -0.00001 -1.34611 D15 2.79846 -0.00000 -0.00001 -0.00000 -0.00001 2.79845 D16 0.75157 -0.00000 -0.00001 -0.00000 -0.00001 0.75156 D17 1.70921 -0.00000 -0.00001 0.00000 -0.00001 1.70920 D18 -0.42941 -0.00000 -0.00001 0.00000 -0.00001 -0.42942 D19 -2.47631 0.00000 -0.00001 0.00000 -0.00001 -2.47631 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.364831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902696 8.103399 6.707354 2 9 0 -1.696996 11.031350 3.033325 3 9 0 2.321668 9.168293 -0.073684 4 8 0 1.177102 8.315076 4.493226 5 7 0 1.079512 11.286943 4.980477 6 7 0 2.365786 11.070333 5.323353 7 7 0 2.157542 13.025841 4.211449 8 7 0 -0.480710 7.326360 6.511799 9 7 0 3.577548 4.015338 12.028173 10 6 0 2.968096 12.140433 4.841973 11 6 0 0.976259 12.449061 4.316291 12 6 0 0.046943 10.313916 5.241101 13 6 0 0.063434 9.133609 4.239869 14 6 0 -1.258356 8.319589 4.396131 15 6 0 -1.263092 7.089973 3.487262 16 6 0 -1.428190 7.895642 5.824562 17 6 0 -2.170591 7.374856 8.072478 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820988 4.525321 11.312754 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209795 6.269716 10.078390 22 6 0 0.686038 5.658890 10.933818 23 6 0 1.889907 5.153191 10.432340 24 6 0 2.181802 5.265579 9.070274 25 6 0 1.276025 5.876150 8.223192 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221565 9.170867 1.995441 28 6 0 1.318243 9.627099 0.694053 29 6 0 0.425100 10.532920 0.153629 30 6 0 -0.603147 11.000371 0.960314 31 6 0 -0.697120 10.542557 2.259209 32 1 0 4.028956 12.289671 4.956889 33 1 0 0.036023 12.825310 3.949084 34 1 0 0.990441 7.853034 5.328554 35 1 0 -2.085187 8.975610 4.125584 36 1 0 -2.727389 7.232308 8.982242 37 1 0 -1.128356 6.670685 10.482276 38 1 0 0.463835 5.576360 11.987635 39 1 0 3.111388 4.873707 8.683873 40 1 0 1.495483 5.957908 7.169252 41 1 0 1.937455 8.463521 2.382124 42 1 0 0.535740 10.864244 -0.867926 43 1 0 -1.327370 11.713826 0.596301 44 1 0 -0.907519 10.831620 5.209940 45 1 0 0.199423 9.921294 6.243553 46 1 0 -0.412951 6.452166 3.721823 47 1 0 -2.178848 6.518885 3.627762 48 1 0 -1.198195 7.387812 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850268 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382847 3.400842 5.619268 3.013126 0.000000 6 N 6.202827 4.663899 5.722562 3.113442 1.348698 7 N 7.487723 4.497048 5.768013 4.819955 2.185708 8 N 2.551088 5.225523 7.390172 2.792944 4.523876 9 N 9.328286 12.567917 13.213067 9.001406 10.430074 10 C 7.365018 5.124876 5.780586 4.238235 2.077108 11 C 6.296686 3.286670 5.643177 4.142641 1.342506 12 C 3.966946 2.903499 5.893536 2.414940 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752909 3.991088 5.463539 2.909878 5.033095 16 C 1.731085 4.206652 7.104251 2.955660 4.301392 17 C 1.711817 6.243982 9.474005 4.990201 5.952148 18 C 2.538354 6.275261 8.760107 4.096684 5.467549 19 C 8.171469 11.458164 12.306806 7.973114 9.426028 20 C 3.975386 7.547047 9.487657 4.770106 6.243071 21 C 4.688070 8.632374 10.857010 6.107457 7.267985 22 C 6.059507 9.846825 11.668603 6.984102 8.201955 23 C 6.748947 10.107623 11.255399 6.765994 8.246360 24 C 6.284007 9.205104 9.942973 5.590905 7.361950 25 C 4.971932 7.896180 8.987198 4.457666 6.311141 26 C 5.204328 2.363644 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640699 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741325 3.611699 2.347519 4.931170 4.929023 30 C 6.834387 2.344108 3.602805 4.781377 4.367513 31 C 5.531731 1.355701 4.055130 3.669497 3.334041 32 H 8.284734 6.170089 6.161534 4.913803 3.115324 33 H 6.208106 2.657116 5.897509 4.684054 2.125844 34 H 4.137668 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133305 10.547551 6.047206 6.851765 37 H 4.410327 8.650180 11.382838 6.624792 7.513608 38 H 6.752838 10.705409 12.721201 8.010960 9.060358 39 H 7.106810 9.641878 9.785803 5.757256 7.679405 40 H 4.915330 7.282694 7.965506 3.580324 5.776018 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970893 5.888818 43 H 7.270613 2.557633 4.499343 5.745425 5.019593 44 H 3.696779 2.323967 6.411786 3.345492 2.051405 45 H 3.625327 3.890269 6.706595 2.568937 2.057891 46 H 4.223600 4.805385 5.409378 2.567833 5.214089 47 H 3.538153 4.576885 6.401149 3.903553 5.931368 48 H 4.648452 3.724713 4.678644 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688503 0.000000 9 N 9.807952 12.012775 7.606754 0.000000 10 C 1.318946 1.355915 6.152876 10.864164 0.000000 11 C 2.201330 1.318749 5.760649 11.720389 2.083028 12 C 2.440485 3.587388 3.289161 9.909672 3.468227 13 C 3.197759 4.419906 2.953626 9.960089 4.223811 14 C 4.643355 5.818185 2.463187 10.008027 5.714938 15 C 5.690629 6.889101 3.133022 10.287484 6.726466 16 C 4.972337 6.463633 1.301575 8.865606 6.189593 17 C 6.464748 8.097773 2.300819 7.744352 7.717059 18 C 5.742084 7.617916 1.376355 6.843682 7.046263 19 C 8.883541 11.096284 6.464997 1.159436 9.994126 20 C 6.221875 8.289710 2.455756 5.377742 7.517190 21 C 7.231177 9.255837 3.729673 4.819526 8.484360 22 C 7.973868 10.081048 4.867854 3.501387 9.183069 23 C 7.832034 10.037416 5.070811 2.586412 9.013114 24 C 6.911471 9.155896 4.228662 3.501482 8.109279 25 C 6.047824 8.245559 2.849226 4.820530 7.316897 26 C 3.619705 4.165590 4.409661 11.309557 4.257377 27 C 3.999027 4.543959 5.166957 11.523274 4.468942 28 C 4.960917 4.962655 6.509670 12.847514 5.122901 29 C 5.548074 5.067733 7.178359 13.907609 5.570592 30 C 5.277838 4.721632 6.658253 13.739229 5.396369 31 C 4.364507 4.257586 5.336223 12.502400 4.760009 32 H 2.094568 2.144718 6.883988 10.893641 1.077452 33 H 3.224338 2.147066 6.088758 12.467144 3.140598 34 H 3.498945 5.419224 1.960036 8.142845 4.746543 35 H 5.062972 5.866217 3.314875 10.914293 6.005413 36 H 7.352437 8.954778 3.340584 7.705765 8.583127 37 H 7.627609 9.513591 4.076032 5.620160 8.860704 38 H 8.843857 10.901032 5.825757 3.483337 10.020921 39 H 7.088525 9.347175 4.861746 3.484027 8.221072 40 H 5.504694 7.690423 2.492036 5.631846 6.768193 41 H 3.953450 4.920329 4.918829 10.748140 4.542330 42 H 6.459372 5.753503 8.246826 14.915411 6.336242 43 H 6.033118 5.189922 7.413489 14.629171 6.054647 44 H 3.283957 3.899512 3.763489 10.633241 4.107162 45 H 2.619196 4.195461 2.695963 8.930502 3.815043 46 H 5.622610 7.075335 2.924513 9.531928 6.711378 47 H 6.651647 7.841266 3.442871 10.486694 7.717975 48 H 5.879066 6.795458 4.132725 11.228105 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503749 1.499663 2.477767 17 C 7.054018 4.644592 4.772104 3.903873 4.682833 18 C 6.703062 4.263565 4.238173 3.656466 4.325930 19 C 10.730292 8.835617 8.880660 8.881283 9.192141 20 C 7.544527 5.242674 5.249535 4.912656 5.438143 21 C 8.531870 6.310376 6.508830 6.131031 6.724971 22 C 9.485900 7.381377 7.567711 7.321293 7.829322 23 C 9.564022 7.548414 7.584618 7.508226 7.869347 24 C 8.698051 6.686247 6.540792 6.558146 6.809239 25 C 7.652247 5.486099 5.286613 5.199988 5.509039 26 C 3.290238 2.527701 1.516850 2.516212 3.004203 27 C 4.024062 3.636015 2.525889 3.554996 3.567796 28 C 4.604458 4.771118 3.793533 4.696150 4.571905 29 C 4.615532 5.106205 4.334308 5.072640 5.081041 30 C 3.981935 4.383945 3.832051 4.406896 4.702362 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635636 7.563229 33 H 1.077241 2.824275 3.703237 4.709224 5.898735 34 H 4.706203 2.637002 1.919493 2.478745 3.008493 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918498 5.584744 5.821833 4.936867 5.688518 37 H 8.708524 6.490329 6.815717 6.306897 7.008864 38 H 10.312425 8.254330 8.534765 8.253616 8.805092 39 H 9.001141 7.130174 6.869204 7.025205 7.145115 40 H 7.109434 4.979041 4.551607 4.566330 4.737969 41 H 4.533148 3.895093 2.722534 3.780231 3.653965 42 H 5.438917 6.153210 5.413662 6.115909 6.037266 43 H 4.436846 5.042088 4.676264 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257516 6.734459 27 C 4.827998 7.187682 6.529847 10.533355 7.362483 28 C 6.071488 8.466743 7.874491 11.876161 8.738692 29 C 6.522990 8.911742 8.507681 12.897968 9.517531 30 C 5.829318 8.135363 7.910536 12.681639 9.046931 31 C 4.500262 6.782296 6.560242 11.425886 7.714577 32 H 7.059801 8.502746 7.734132 10.106499 8.040419 33 H 5.473844 7.181851 7.017165 11.439819 8.010365 34 H 2.469335 4.213063 3.202407 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076111 2.207480 6.598753 2.934347 37 H 4.825424 2.718314 2.721996 4.570514 2.155850 38 H 6.851445 5.050073 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800316 6.919762 42 H 7.580172 9.971504 9.579682 13.920246 10.585973 43 H 6.474829 8.685097 8.601757 13.554550 9.808965 44 H 3.044475 4.662477 4.599493 9.534962 5.743863 45 H 2.632099 3.930176 3.455487 7.854038 4.314688 46 H 2.745149 4.782139 4.140272 8.473094 5.014247 47 H 2.699051 4.526396 4.395801 9.382524 5.560969 48 H 3.427902 5.713552 5.374892 10.150502 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053645 8.998999 7.884242 6.673711 27 C 8.706293 9.618490 9.368546 8.137973 7.045780 28 C 10.083289 10.999961 10.732050 9.483126 8.411857 29 C 10.820300 11.833711 11.693546 10.504163 9.355609 30 C 10.279744 11.387019 11.407195 10.315776 9.085060 31 C 8.923802 10.050480 10.126106 9.084343 7.825454 32 H 8.968648 9.532368 9.245833 8.346843 7.705882 33 H 8.978009 10.028290 10.214250 9.379791 8.252056 34 H 5.148632 6.027098 5.843528 4.702630 3.516896 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909709 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285891 9.086444 8.704397 7.417405 6.422621 42 H 11.894846 12.899591 12.733652 11.524860 10.396034 43 H 10.990784 12.148264 12.253181 11.211708 9.951160 44 H 6.708174 7.877774 8.206315 7.444924 6.197115 45 H 5.311069 6.356372 6.567988 5.796193 4.630467 46 H 6.362429 7.338251 7.212595 6.061902 4.842185 47 H 6.749064 7.894657 8.045009 7.085689 5.785087 48 H 7.780553 8.868226 8.852723 7.736818 6.467275 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137101 5.136006 5.710432 6.256617 6.252302 33 H 3.395678 4.310126 4.740029 4.451058 3.559732 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039188 36 H 7.234973 8.256370 9.528706 9.938643 9.113838 37 H 8.326478 9.154202 10.513589 11.136024 10.473289 38 H 10.034385 10.646059 12.028446 12.830147 12.335322 39 H 8.099967 8.171422 9.468228 10.583378 10.535044 40 H 5.844653 6.096430 7.444635 8.443661 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263853 45 H 3.443716 4.433325 5.668797 6.124720 5.451710 46 H 3.360038 3.611561 4.716421 5.485151 5.324310 47 H 3.995878 4.610888 5.522435 5.912919 5.448103 48 H 2.664135 3.038784 3.795158 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715390 0.000000 33 H 2.933282 4.152841 0.000000 34 H 4.416138 5.390219 5.247608 0.000000 35 H 2.804533 7.004057 4.398963 3.488095 0.000000 36 H 7.763949 9.350325 8.015660 5.249476 5.199870 37 H 9.099240 9.418109 9.050844 5.696323 6.829036 38 H 10.984225 10.354228 10.832756 7.057189 8.936681 39 H 9.376401 8.350381 9.752132 4.963161 8.037910 40 H 7.066472 7.169677 7.724035 2.689747 5.584948 41 H 3.358345 5.063913 5.009592 3.154518 4.414016 42 H 3.376744 6.939948 5.224853 6.904383 5.947381 43 H 2.129402 6.930841 3.786211 6.532395 4.530779 44 H 2.972312 5.153517 2.540636 3.533879 2.451021 45 H 4.130950 4.682952 3.704673 2.395962 3.255696 46 H 4.353307 7.438574 6.392980 2.552160 3.054041 47 H 4.500931 8.579358 6.691779 3.836279 2.508405 48 H 3.199533 7.594374 5.775820 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844542 10.137707 7.346899 5.421257 42 H 10.993852 12.214018 13.900804 11.565352 9.465171 43 H 9.610831 11.099792 13.062902 11.484712 9.181654 44 H 5.522430 6.720094 8.685362 7.982265 5.776365 45 H 4.826727 5.504201 7.207138 6.317660 4.271431 46 H 5.799763 6.801711 8.358196 6.287641 3.971294 47 H 5.429579 6.936205 8.818141 7.500498 5.133961 48 H 6.718148 8.072200 9.856835 7.990651 5.625357 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436788 6.187901 4.651742 4.332317 47 H 4.719870 6.816329 6.074716 4.766471 4.906620 48 H 3.315580 5.103889 4.705186 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840220730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441689948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3532 3334. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 0.000005835 0.000002319 2 9 0.000002997 0.000004390 0.000002045 3 9 -0.000002882 -0.000002579 -0.000001360 4 8 -0.000001130 -0.000001383 -0.000000671 5 7 0.000004837 -0.000001338 0.000000063 6 7 0.000004754 -0.000003865 -0.000000964 7 7 0.000007682 -0.000003294 -0.000000316 8 7 -0.000001433 0.000001368 0.000000178 9 7 -0.000003765 -0.000007564 -0.000003468 10 6 0.000006439 -0.000004750 -0.000001231 11 6 0.000006687 -0.000000922 0.000000379 12 6 0.000003248 0.000000593 0.000000604 13 6 0.000000233 0.000000762 0.000000283 14 6 -0.000001192 0.000003269 0.000001214 15 6 -0.000004209 0.000003505 0.000000895 16 6 -0.000001068 0.000003362 0.000001069 17 6 -0.000000355 0.000004240 0.000001590 18 6 -0.000001176 0.000001758 0.000000777 19 6 -0.000003011 -0.000006195 -0.000002493 20 6 -0.000001612 -0.000000236 -0.000000204 21 6 -0.000000886 0.000000031 -0.000000113 22 6 -0.000001542 -0.000001808 -0.000000862 23 6 -0.000002785 -0.000004007 -0.000001965 24 6 -0.000003471 -0.000004290 -0.000002235 25 6 -0.000002998 -0.000002376 -0.000001306 26 6 0.000000131 0.000000870 0.000000314 27 6 -0.000001396 -0.000000919 -0.000000472 28 6 -0.000001405 -0.000000875 -0.000000460 29 6 -0.000000149 0.000001021 0.000000343 30 6 0.000001330 0.000002785 0.000001290 31 6 0.000001489 0.000002635 0.000001251 32 1 0.000006781 -0.000006945 -0.000001928 33 1 0.000007063 0.000000891 0.000001173 34 1 -0.000001363 -0.000001224 -0.000000637 35 1 -0.000000102 0.000004880 0.000001912 36 1 0.000000185 0.000005050 0.000001989 37 1 0.000000228 0.000001666 0.000000676 38 1 -0.000000745 -0.000001700 -0.000000716 39 1 -0.000004522 -0.000005998 -0.000002857 40 1 -0.000003606 -0.000002575 -0.000001439 41 1 -0.000002409 -0.000002379 -0.000001213 42 1 -0.000000248 0.000001007 0.000000342 43 1 0.000002459 0.000004237 0.000001933 44 1 0.000004219 0.000002429 0.000001434 45 1 0.000003251 0.000000085 0.000000417 46 1 -0.000005240 0.000001794 0.000000096 47 1 -0.000005179 0.000005188 0.000001428 48 1 -0.000004410 0.000003573 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007682 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000039 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= -1.53D-10 DEPred=-3.36D-11 R= 4.55D+00 Trust test= 4.55D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.95321283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.577283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902706 8.103378 6.707347 2 9 0 -1.696988 11.031360 3.033336 3 9 0 2.321652 9.168288 -0.073694 4 8 0 1.177098 8.315065 4.493219 5 7 0 1.079526 11.286933 4.980475 6 7 0 2.365803 11.070313 5.323337 7 7 0 2.157560 13.025829 4.211447 8 7 0 -0.480711 7.326366 6.511801 9 7 0 3.577555 4.015369 12.028187 10 6 0 2.968114 12.140412 4.841958 11 6 0 0.976274 12.449056 4.316297 12 6 0 0.046954 10.313911 5.241102 13 6 0 0.063434 9.133606 4.239868 14 6 0 -1.258360 8.319593 4.396132 15 6 0 -1.263105 7.089979 3.487259 16 6 0 -1.428193 7.895641 5.824561 17 6 0 -2.170602 7.374835 8.072471 18 6 0 -0.877315 7.027765 7.795505 19 6 0 2.820993 4.525346 11.312765 20 6 0 0.069017 6.385151 8.712404 21 6 0 -0.209815 6.269685 10.078385 22 6 0 0.686019 5.658867 10.933815 23 6 0 1.889910 5.153207 10.432347 24 6 0 2.181823 5.265627 9.070288 25 6 0 1.276042 5.876189 8.223203 26 6 0 0.193138 9.629452 2.812231 27 6 0 1.221557 9.170863 1.995435 28 6 0 1.318232 9.627098 0.694048 29 6 0 0.425094 10.532925 0.153631 30 6 0 -0.603147 11.000381 0.960321 31 6 0 -0.697119 10.542563 2.259215 32 1 0 4.028977 12.289643 4.956864 33 1 0 0.036037 12.825314 3.949102 34 1 0 0.990440 7.853026 5.328549 35 1 0 -2.085188 8.975619 4.125590 36 1 0 -2.727403 7.232278 8.982231 37 1 0 -1.128394 6.670622 10.482264 38 1 0 0.463802 5.576311 11.987628 39 1 0 3.111424 4.873785 8.683894 40 1 0 1.495515 5.957971 7.169267 41 1 0 1.937444 8.463511 2.382113 42 1 0 0.535731 10.864252 -0.867924 43 1 0 -1.327367 11.713841 0.596312 44 1 0 -0.907506 10.831619 5.209948 45 1 0 0.199437 9.921285 6.243553 46 1 0 -0.412967 6.452167 3.721815 47 1 0 -2.178864 6.518896 3.627761 48 1 0 -1.198212 7.387821 2.442294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850278 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646717 4.215435 4.784839 0.000000 5 N 5.382870 3.400838 5.619267 3.013128 0.000000 6 N 6.202852 4.663893 5.722551 3.113439 1.348698 7 N 7.487746 4.497043 5.768014 4.819958 2.185708 8 N 2.551088 5.225518 7.390174 2.792944 4.523870 9 N 9.328287 12.567907 13.213076 9.001407 10.430054 10 C 7.365043 5.124870 5.780577 4.238235 2.077108 11 C 6.296707 3.286668 5.643182 4.142645 1.342506 12 C 3.966966 2.903498 5.893536 2.414941 1.442534 13 C 3.993471 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066478 5.789310 2.437397 3.822601 15 C 3.752897 3.991088 5.463537 2.909877 5.033094 16 C 1.731084 4.206652 7.104251 2.955661 4.301395 17 C 1.711817 6.243987 9.474008 4.990208 5.952166 18 C 2.538354 6.275260 8.760110 4.096688 5.467553 19 C 8.171470 11.458155 12.306815 7.973116 9.426010 20 C 3.975387 7.547043 9.487662 4.770109 6.243068 21 C 4.688069 8.632379 10.857023 6.107471 7.268003 22 C 6.059507 9.846826 11.668616 6.984113 8.201966 23 C 6.748948 10.107615 11.255406 6.765995 8.246346 24 C 6.284008 9.205088 9.942974 5.590895 7.361913 25 C 4.971934 7.896165 8.987197 4.457655 6.311105 26 C 5.204333 2.363643 3.615496 2.349790 2.869531 27 C 6.352258 3.613391 2.343398 2.640698 3.661747 28 C 7.503187 4.066421 1.344167 4.021821 4.602770 29 C 7.741327 3.611699 2.347519 4.931170 4.929020 30 C 6.834392 2.344108 3.602805 4.781377 4.367510 31 C 5.531737 1.355701 4.055130 3.669497 3.334038 32 H 8.284759 6.170082 6.161520 4.913801 3.115324 33 H 6.208124 2.657118 5.897522 4.684061 2.125844 34 H 4.137674 4.753113 5.717190 0.972675 3.452653 35 H 2.845103 2.360040 6.090267 3.348731 4.011037 36 H 2.442262 7.133312 10.547553 6.047213 6.851787 37 H 4.410326 8.650195 11.382856 6.624813 7.513649 38 H 6.752837 10.705415 12.721218 8.010976 9.060381 39 H 7.106812 9.641855 9.785798 5.757238 7.679348 40 H 4.915333 7.282670 7.965496 3.580296 5.775959 41 H 6.501107 4.497448 2.583663 2.248761 3.931821 42 H 8.765273 4.498088 2.587781 5.970892 5.888815 43 H 7.270618 2.557633 4.499343 5.745425 5.019588 44 H 3.696800 2.323966 6.411786 3.345492 2.051405 45 H 3.625353 3.890269 6.706595 2.568937 2.057892 46 H 4.223588 4.805384 5.409375 2.567832 5.214089 47 H 3.538132 4.576885 6.401148 3.903553 5.931368 48 H 4.648440 3.724712 4.678643 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851003 6.688497 0.000000 9 N 9.807935 12.012751 7.606755 0.000000 10 C 1.318946 1.355915 6.152871 10.864144 0.000000 11 C 2.201330 1.318749 5.760642 11.720366 2.083028 12 C 2.440485 3.587388 3.289154 9.909656 3.468228 13 C 3.197756 4.419907 2.953624 9.960086 4.223809 14 C 4.643353 5.818185 2.463188 10.008031 5.714937 15 C 5.690625 6.889101 3.133030 10.287501 6.726463 16 C 4.972340 6.463636 1.301575 8.865607 6.189597 17 C 6.464771 8.097792 2.300819 7.744353 7.717081 18 C 5.742092 7.617921 1.376355 6.843683 7.046271 19 C 8.883526 11.096264 6.464999 1.159436 9.994110 20 C 6.221876 8.289707 2.455756 5.377743 7.517190 21 C 7.231205 9.255859 3.729676 4.819527 8.484389 22 C 7.973888 10.081062 4.867856 3.501387 9.183089 23 C 7.832024 10.037401 5.070812 2.586412 9.013102 24 C 6.911430 9.155854 4.228662 3.501482 8.109236 25 C 6.047786 8.245520 2.849226 4.820531 7.316858 26 C 3.619697 4.165590 4.409660 11.309556 4.257371 27 C 3.999017 4.543960 5.166957 11.523278 4.468935 28 C 4.960906 4.962655 6.509671 12.847519 5.122891 29 C 5.548063 5.067730 7.178359 13.907611 5.570582 30 C 5.277828 4.721628 6.658252 13.739226 5.396359 31 C 4.364499 4.257583 5.336220 12.502396 4.760001 32 H 2.094568 2.144718 6.883984 10.893622 1.077452 33 H 3.224338 2.147066 6.088751 12.467120 3.140598 34 H 3.498940 5.419223 1.960036 8.142845 4.746541 35 H 5.062970 5.866216 3.314874 10.914293 6.005411 36 H 7.352466 8.954802 3.340584 7.705767 8.583155 37 H 7.627661 9.513637 4.076036 5.620160 8.860758 38 H 8.843892 10.901061 5.825759 3.483338 10.020958 39 H 7.088459 9.347110 4.861746 3.484028 8.221002 40 H 5.504625 7.690359 2.492034 5.631846 6.768124 41 H 3.953442 4.920332 4.918830 10.748147 4.542326 42 H 6.459360 5.753500 8.246826 14.915414 6.336231 43 H 6.033108 5.189916 7.413486 14.629166 6.054637 44 H 3.283958 3.899511 3.763480 10.633222 4.107162 45 H 2.619199 4.195461 2.695954 8.930482 3.815045 46 H 5.622606 7.075336 2.924523 9.531950 6.711375 47 H 6.651644 7.841266 3.442880 10.486714 7.717973 48 H 5.879061 6.795458 4.132732 11.228122 6.760457 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867012 3.896916 2.550007 1.529059 0.000000 16 C 5.365623 2.892146 2.503750 1.499663 2.477767 17 C 7.054033 4.644606 4.772111 3.903873 4.682826 18 C 6.703064 4.263566 4.238176 3.656467 4.325932 19 C 10.730271 8.835602 8.880657 8.881286 9.192157 20 C 7.544522 5.242669 5.249535 4.912657 5.438150 21 C 8.531887 6.310388 6.508840 6.131034 6.724972 22 C 9.485909 7.381383 7.567718 7.321296 7.829328 23 C 9.564005 7.548402 7.584615 7.508229 7.869361 24 C 8.698013 6.686217 6.540779 6.558148 6.809259 25 C 7.652212 5.486069 5.286600 5.199989 5.509058 26 C 3.290241 2.527701 1.516850 2.516211 3.004202 27 C 4.024067 3.636015 2.525889 3.554995 3.567795 28 C 4.604462 4.771118 3.793533 4.696150 4.571904 29 C 4.615534 5.106205 4.334308 5.072639 5.081041 30 C 3.981935 4.383944 3.832050 4.406895 4.702362 31 C 3.265968 3.081814 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118611 6.635634 7.563225 33 H 1.077241 2.824275 3.703242 4.709227 5.898740 34 H 4.706202 2.636999 1.919492 2.478747 3.008497 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918518 5.584761 5.821841 4.936866 5.688509 37 H 8.708563 6.490360 6.815736 6.306901 7.008859 38 H 10.312447 8.254345 8.534777 8.253620 8.805093 39 H 9.001083 7.130130 6.869184 7.025205 7.145141 40 H 7.109377 4.978992 4.551582 4.566330 4.737997 41 H 4.533154 3.895093 2.722534 3.780230 3.653964 42 H 5.438919 6.153209 5.413662 6.115909 6.037265 43 H 4.436845 5.042087 4.676263 5.095519 5.453605 44 H 2.638814 1.086271 2.183353 2.663771 4.134487 45 H 3.272218 1.087342 2.157241 2.846674 4.213369 46 H 6.184341 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715883 6.598114 5.684250 0.000000 20 C 3.586482 2.530786 1.466016 4.218308 0.000000 21 C 4.714149 3.014918 2.496354 3.708397 1.398922 22 C 5.964690 4.392280 3.763893 2.446750 2.417198 23 C 6.305747 5.195421 4.257281 1.426976 2.791333 24 C 5.521226 4.938420 3.753469 2.446478 2.417719 25 C 4.140598 3.761384 2.479113 3.709049 1.398310 26 C 3.835225 6.191986 5.722558 10.257515 6.734460 27 C 4.827999 7.187685 6.529850 10.533359 7.362487 28 C 6.071488 8.466745 7.874494 11.876166 8.738695 29 C 6.522990 8.911745 8.507683 12.897970 9.517533 30 C 5.829318 8.135366 7.910537 12.681637 9.046931 31 C 4.500262 6.782300 6.560243 11.425882 7.714576 32 H 7.059805 8.502771 7.734141 10.106484 8.040422 33 H 5.473846 7.181863 7.017165 11.439798 8.010358 34 H 2.469338 4.213070 3.202412 7.087681 3.801862 35 H 2.117664 4.260009 4.326820 9.773998 5.691221 36 H 3.478344 1.076110 2.207480 6.598755 2.934347 37 H 4.825427 2.718311 2.721996 4.570514 2.155850 38 H 6.851447 5.050072 4.634566 2.667643 3.396640 39 H 6.157558 5.876128 4.619406 2.667719 3.397246 40 H 3.756444 4.032827 2.677118 4.580161 2.144447 41 H 4.847725 7.102212 6.268098 9.800323 6.919767 42 H 7.580172 9.971506 9.579684 13.920249 10.585975 43 H 6.474829 8.685101 8.601758 13.554546 9.808964 44 H 3.044476 4.662490 4.599492 9.534944 5.743856 45 H 2.632103 3.930195 3.455490 7.854020 4.314682 46 H 2.745149 4.782134 4.140276 8.473114 5.014258 47 H 2.699049 4.526384 4.395802 9.382542 5.560976 48 H 3.427901 5.713546 5.374894 10.150519 6.474990 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421735 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015448 9.053652 8.998999 7.884233 6.673701 27 C 8.706305 9.618501 9.368550 8.137968 7.045774 28 C 10.083300 10.999972 10.732054 9.483123 8.411853 29 C 10.820309 11.833719 11.693548 10.504157 9.355602 30 C 10.279752 11.387024 11.407193 10.315766 9.085051 31 C 8.923809 10.050485 10.126103 9.084331 7.825443 32 H 8.968681 9.532392 9.245823 8.346798 7.705842 33 H 8.978019 10.028293 10.214232 9.379755 8.252023 34 H 5.148644 6.027107 5.843529 4.702621 3.516884 35 H 6.802564 8.064265 8.377794 7.511423 6.139607 36 H 2.909706 4.235063 5.267347 5.289231 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862197 3.383915 2.136408 1.079646 41 H 8.285903 9.086457 8.704403 7.417403 6.422617 42 H 11.894855 12.899600 12.733655 11.524855 10.396029 43 H 10.990790 12.148268 12.253178 11.211697 9.951150 44 H 6.708182 7.877776 8.206299 7.444894 6.197086 45 H 5.311084 6.356378 6.567973 5.796157 4.630431 46 H 6.362433 7.338259 7.212613 6.061929 4.842210 47 H 6.749060 7.894659 8.045025 7.085716 5.785113 48 H 7.780556 8.868233 8.852737 7.736837 6.467292 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137093 5.135996 5.710418 6.256603 6.252289 33 H 3.395687 4.310137 4.740041 4.451069 3.559740 34 H 3.181703 3.591622 4.973266 5.855019 5.614871 35 H 2.709830 3.938304 4.876800 4.950068 4.039187 36 H 7.234978 8.256374 9.528710 9.938646 9.113842 37 H 8.326496 9.154219 10.513606 11.136040 10.473304 38 H 10.034397 10.646074 12.028461 12.830160 12.335332 39 H 8.099950 8.171411 9.468218 10.583366 10.535027 40 H 5.844633 6.096414 7.444621 8.443647 8.269299 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360036 3.611559 4.716419 5.485150 5.324309 47 H 3.995878 4.610887 5.522434 5.912919 5.448103 48 H 2.664135 3.038783 3.795157 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715380 0.000000 33 H 2.933289 4.152841 0.000000 34 H 4.416137 5.390215 5.247609 0.000000 35 H 2.804533 7.004055 4.398965 3.488096 0.000000 36 H 7.763954 9.350357 8.015674 5.249484 5.199870 37 H 9.099256 9.418169 9.050875 5.696343 6.829039 38 H 10.984234 10.354271 10.832770 7.057203 8.936682 39 H 9.376382 8.350305 9.752080 4.963144 8.037908 40 H 7.066452 7.169604 7.723985 2.689718 5.584945 41 H 3.358345 5.063905 5.009604 3.154519 4.414016 42 H 3.376745 6.939932 5.224864 6.904384 5.947380 43 H 2.129402 6.930828 3.786218 6.532395 4.530778 44 H 2.972312 5.153517 2.540634 3.533876 2.451022 45 H 4.130950 4.682954 3.704671 2.395958 3.255697 46 H 4.353306 7.438570 6.392985 2.552166 3.054041 47 H 4.500931 8.579354 6.691783 3.836283 2.508405 48 H 3.199533 7.594367 5.775826 3.651996 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263269 0.000000 38 H 4.685982 2.449229 0.000000 39 H 6.304236 4.943563 4.291632 0.000000 40 H 4.769039 4.285874 4.942337 2.465910 0.000000 41 H 8.175468 8.844561 10.137724 7.346890 5.421243 42 H 10.993855 12.214034 13.900817 11.565341 9.465159 43 H 9.610835 11.099806 13.062911 11.484695 9.181636 44 H 5.522446 6.720120 8.685372 7.982223 5.776322 45 H 4.826749 5.504236 7.207155 6.317610 4.271373 46 H 5.799756 6.801708 8.358200 6.287675 3.971330 47 H 5.429564 6.936189 8.818136 7.500535 5.134001 48 H 6.718139 8.072197 9.856838 7.990677 5.625381 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118473 1.767023 0.000000 46 H 3.371162 6.436787 6.187900 4.651742 4.332318 47 H 4.719868 6.816328 6.074717 4.766472 4.906622 48 H 3.315579 5.103888 4.705186 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704167 0.0657470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839754329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441223560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000065 0.000005933 0.000002299 2 9 0.000002925 0.000004444 0.000002078 3 9 -0.000002919 -0.000002557 -0.000001318 4 8 -0.000001181 -0.000001388 -0.000000633 5 7 0.000004926 -0.000001267 -0.000000069 6 7 0.000004846 -0.000003840 -0.000000823 7 7 0.000007442 -0.000003193 -0.000000451 8 7 -0.000001463 0.000001241 0.000000501 9 7 -0.000003611 -0.000007696 -0.000003319 10 6 0.000006460 -0.000005026 -0.000001118 11 6 0.000006629 -0.000000822 0.000000381 12 6 0.000003191 0.000000536 0.000000615 13 6 0.000000406 0.000000818 0.000000374 14 6 -0.000001192 0.000003221 0.000001139 15 6 -0.000004192 0.000003465 0.000000857 16 6 -0.000000973 0.000003276 0.000001228 17 6 -0.000000119 0.000004219 0.000001627 18 6 -0.000001105 0.000001785 0.000000445 19 6 -0.000003572 -0.000005795 -0.000003032 20 6 -0.000001694 -0.000000161 -0.000000336 21 6 -0.000000797 0.000000009 -0.000000048 22 6 -0.000001146 -0.000001946 -0.000000930 23 6 -0.000002707 -0.000004074 -0.000001829 24 6 -0.000003584 -0.000004351 -0.000001914 25 6 -0.000002931 -0.000002457 -0.000001242 26 6 0.000000091 0.000000860 0.000000347 27 6 -0.000001334 -0.000000924 -0.000000553 28 6 -0.000001463 -0.000000809 -0.000000535 29 6 -0.000000130 0.000000990 0.000000408 30 6 0.000001399 0.000002755 0.000001206 31 6 0.000001528 0.000002608 0.000001157 32 1 0.000006830 -0.000006917 -0.000001919 33 1 0.000007111 0.000000849 0.000001172 34 1 -0.000001387 -0.000001187 -0.000000680 35 1 -0.000000144 0.000004912 0.000001895 36 1 0.000000153 0.000005058 0.000002020 37 1 0.000000188 0.000001743 0.000000692 38 1 -0.000000749 -0.000001643 -0.000000788 39 1 -0.000004596 -0.000006008 -0.000002877 40 1 -0.000003638 -0.000002607 -0.000001432 41 1 -0.000002402 -0.000002376 -0.000001196 42 1 -0.000000255 0.000000995 0.000000384 43 1 0.000002447 0.000004233 0.000001937 44 1 0.000004228 0.000002415 0.000001447 45 1 0.000003260 0.000000091 0.000000395 46 1 -0.000005251 0.000001811 0.000000105 47 1 -0.000005185 0.000005197 0.000001436 48 1 -0.000004408 0.000003579 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007696 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000061 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 1.76D-10 DEPred=-7.58D-12 R=-2.33D+01 Trust test=-2.33D+01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.75570472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000056 0.000004 NO Predicted change in Energy=-3.737875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103427 6.707363 2 9 0 -1.697003 11.031338 3.033313 3 9 0 2.321688 9.168300 -0.073673 4 8 0 1.177108 8.315089 4.493236 5 7 0 1.079494 11.286957 4.980479 6 7 0 2.365767 11.070360 5.323369 7 7 0 2.157516 13.025859 4.211449 8 7 0 -0.480708 7.326354 6.511797 9 7 0 3.577536 4.015297 12.028157 10 6 0 2.968071 12.140463 4.841988 11 6 0 0.976236 12.449070 4.316285 12 6 0 0.046931 10.313922 5.241099 13 6 0 0.063435 9.133613 4.239871 14 6 0 -1.258351 8.319584 4.396130 15 6 0 -1.263073 7.089964 3.487266 16 6 0 -1.428186 7.895643 5.824562 17 6 0 -2.170578 7.374884 8.072488 18 6 0 -0.877305 7.027779 7.795509 19 6 0 2.820980 4.525289 11.312740 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209769 6.269755 10.078397 22 6 0 0.686060 5.658919 10.933821 23 6 0 1.889903 5.153170 10.432331 24 6 0 2.181776 5.265519 9.070257 25 6 0 1.276002 5.876100 8.223179 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221575 9.170873 1.995447 28 6 0 1.318255 9.627101 0.694058 29 6 0 0.425109 10.532913 0.153628 30 6 0 -0.603145 11.000360 0.960307 31 6 0 -0.697121 10.542548 2.259203 32 1 0 4.028929 12.289711 4.956913 33 1 0 0.036001 12.825307 3.949066 34 1 0 0.990444 7.853042 5.328560 35 1 0 -2.085185 8.975599 4.125576 36 1 0 -2.727372 7.232348 8.982256 37 1 0 -1.128310 6.670765 10.482291 38 1 0 0.463875 5.576420 11.987644 39 1 0 3.111342 4.873608 8.683847 40 1 0 1.495442 5.957828 7.169232 41 1 0 1.937469 8.463533 2.382135 42 1 0 0.535750 10.864235 -0.867928 43 1 0 -1.327372 11.713808 0.596288 44 1 0 -0.907535 10.831619 5.209934 45 1 0 0.199410 9.921303 6.243553 46 1 0 -0.412930 6.452163 3.721836 47 1 0 -2.178827 6.518872 3.627763 48 1 0 -1.198171 7.387799 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646703 4.215436 4.784840 0.000000 5 N 5.382818 3.400843 5.619270 3.013126 0.000000 6 N 6.202798 4.663903 5.722573 3.113447 1.348698 7 N 7.487693 4.497048 5.768014 4.819954 2.185708 8 N 2.551088 5.225527 7.390170 2.792945 4.523886 9 N 9.328285 12.567928 13.213058 9.001406 10.430102 10 C 7.364988 5.124879 5.780595 4.238238 2.077108 11 C 6.296657 3.286669 5.643175 4.142639 1.342506 12 C 3.966919 2.903500 5.893537 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066479 5.789312 2.437398 3.822601 15 C 3.752925 3.991090 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955659 4.301388 17 C 1.711817 6.243974 9.474003 4.990194 5.952126 18 C 2.538353 6.275261 8.760104 4.096680 5.467545 19 C 8.171468 11.458174 12.306797 7.973113 9.426052 20 C 3.975386 7.547050 9.487652 4.770103 6.243077 21 C 4.688071 8.632366 10.856997 6.107442 7.267963 22 C 6.059508 9.846822 11.668588 6.984089 8.201943 23 C 6.748946 10.107631 11.255391 6.765992 8.246380 24 C 6.284005 9.205123 9.942975 5.590918 7.361999 25 C 4.971930 7.896198 8.987202 4.457681 6.311187 26 C 5.204320 2.363644 3.615496 2.349790 2.869535 27 C 6.352252 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741321 3.611699 2.347519 4.931171 4.929025 30 C 6.834380 2.344107 3.602805 4.781377 4.367516 31 C 5.531722 1.355701 4.055129 3.669497 3.334043 32 H 8.284703 6.170093 6.161548 4.913807 3.115323 33 H 6.208077 2.657110 5.897499 4.684049 2.125844 34 H 4.137660 4.753115 5.717188 0.972676 3.452660 35 H 2.845103 2.360040 6.090267 3.348731 4.011038 36 H 2.442264 7.133296 10.547548 6.047197 6.851737 37 H 4.410329 8.650161 11.382818 6.624766 7.513558 38 H 6.752840 10.705399 12.721181 8.010940 9.060330 39 H 7.106808 9.641906 9.785811 5.757280 7.679478 40 H 4.915325 7.282722 7.965519 3.580359 5.776094 41 H 6.501103 4.497448 2.583664 2.248762 3.931823 42 H 8.765268 4.498087 2.587781 5.970893 5.888821 43 H 7.270605 2.557632 4.499343 5.745425 5.019595 44 H 3.696748 2.323968 6.411787 3.345492 2.051405 45 H 3.625297 3.890270 6.706596 2.568935 2.057891 46 H 4.223614 4.805387 5.409383 2.567834 5.214090 47 H 3.538180 4.576884 6.401151 3.903554 5.931368 48 H 4.648467 3.724715 4.678644 3.272332 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688512 0.000000 9 N 9.807980 12.012810 7.606752 0.000000 10 C 1.318946 1.355915 6.152885 10.864198 0.000000 11 C 2.201330 1.318749 5.760658 11.720420 2.083028 12 C 2.440485 3.587388 3.289171 9.909693 3.468227 13 C 3.197763 4.419905 2.953630 9.960094 4.223813 14 C 4.643358 5.818185 2.463186 10.008023 5.714940 15 C 5.690633 6.889102 3.133011 10.287462 6.726469 16 C 4.972334 6.463629 1.301575 8.865604 6.189590 17 C 6.464722 8.097749 2.300820 7.744351 7.717033 18 C 5.742077 7.617912 1.376355 6.843681 7.046257 19 C 8.883566 11.096315 6.464995 1.159436 9.994155 20 C 6.221879 8.289716 2.455755 5.377741 7.517195 21 C 7.231147 9.255812 3.729671 4.819526 8.484330 22 C 7.973849 10.081035 4.867851 3.501386 9.183050 23 C 7.832054 10.037440 5.070809 2.586412 9.013137 24 C 6.911527 9.155953 4.228662 3.501481 8.109339 25 C 6.047877 8.245610 2.849227 4.820530 7.316952 26 C 3.619713 4.165590 4.409663 11.309560 4.257382 27 C 3.999037 4.543960 5.166956 11.523271 4.468949 28 C 4.960928 4.962656 6.509670 12.847509 5.122909 29 C 5.548084 5.067734 7.178360 13.907608 5.570601 30 C 5.277846 4.721634 6.658255 13.739233 5.396376 31 C 4.364514 4.257587 5.336225 12.502406 4.760015 32 H 2.094568 2.144718 6.883997 10.893676 1.077452 33 H 3.224338 2.147066 6.088765 12.467175 3.140598 34 H 3.498954 5.419228 1.960036 8.142845 4.746551 35 H 5.062974 5.866216 3.314876 10.914293 6.005415 36 H 7.352405 8.954747 3.340584 7.705764 8.583093 37 H 7.627548 9.513534 4.076028 5.620161 8.860641 38 H 8.843819 10.900999 5.825754 3.483337 10.020882 39 H 7.088613 9.347263 4.861747 3.484027 8.221167 40 H 5.504785 7.690506 2.492038 5.631846 6.768285 41 H 3.953460 4.920328 4.918828 10.748133 4.542337 42 H 6.459382 5.753505 8.246826 14.915409 6.336251 43 H 6.033125 5.189924 7.413490 14.629177 6.054654 44 H 3.283957 3.899512 3.763498 10.633263 4.107162 45 H 2.619194 4.195461 2.695975 8.930526 3.815041 46 H 5.622616 7.075337 2.924498 9.531899 6.711383 47 H 6.651651 7.841265 3.442860 10.486669 7.717978 48 H 5.879071 6.795458 4.132715 11.228081 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892140 2.503747 1.499663 2.477768 17 C 7.053996 4.644573 4.772096 3.903873 4.682841 18 C 6.703059 4.263562 4.238171 3.656465 4.325926 19 C 10.730320 8.835635 8.880664 8.881279 9.192121 20 C 7.544535 5.242679 5.249535 4.912654 5.438133 21 C 8.531850 6.310359 6.508818 6.131027 6.724968 22 C 9.485891 7.381369 7.567703 7.321289 7.829315 23 C 9.564044 7.548430 7.584620 7.508222 7.869329 24 C 8.698102 6.686284 6.540807 6.558144 6.809212 25 C 7.652294 5.486135 5.286629 5.199987 5.509014 26 C 3.290235 2.527701 1.516850 2.516212 3.004204 27 C 4.024059 3.636016 2.525889 3.554997 3.567798 28 C 4.604456 4.771119 3.793533 4.696151 4.571907 29 C 4.615530 5.106206 4.334308 5.072641 5.081044 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118617 6.635639 7.563234 33 H 1.077240 2.824274 3.703231 4.709219 5.898730 34 H 4.706206 2.637006 1.919493 2.478743 3.008486 35 H 4.633969 2.753438 2.157452 1.089591 2.153817 36 H 7.918471 5.584721 5.821824 4.936868 5.688529 37 H 8.708475 6.490291 6.815694 6.306891 7.008870 38 H 10.312399 8.254310 8.534751 8.253612 8.805089 39 H 9.001216 7.130228 6.869229 7.025203 7.145081 40 H 7.109508 4.979100 4.551639 4.566329 4.737933 41 H 4.533145 3.895093 2.722534 3.780232 3.653967 42 H 5.438915 6.153211 5.413663 6.115910 6.037268 43 H 4.436845 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663769 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184338 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014922 2.496354 3.708396 1.398922 22 C 5.964687 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191975 5.722554 10.257517 6.734458 27 C 4.827998 7.187677 6.529844 10.533351 7.362480 28 C 6.071487 8.466739 7.874489 11.876156 8.738689 29 C 6.522989 8.911739 8.507679 12.897966 9.517529 30 C 5.829317 8.135358 7.910534 12.681642 9.046931 31 C 4.500261 6.782290 6.560240 11.425891 7.714578 32 H 7.059798 8.502719 7.734125 10.106530 8.040423 33 H 5.473839 7.181832 7.017163 11.439847 8.010373 34 H 2.469333 4.213056 3.202402 7.087680 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718319 2.721995 4.570514 2.155849 38 H 6.851443 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756444 4.032818 2.677115 4.580161 2.144446 41 H 4.847725 7.102205 6.268090 9.800309 6.919758 42 H 7.580172 9.971501 9.579680 13.920244 10.585970 43 H 6.474828 8.685092 8.601756 13.554555 9.808966 44 H 3.044470 4.662458 4.599490 9.534981 5.743870 45 H 2.632094 3.930152 3.455483 7.854060 4.314696 46 H 2.745148 4.782145 4.140265 8.473066 5.014232 47 H 2.699053 4.526412 4.395800 9.382500 5.560959 48 H 3.427902 5.713559 5.374888 10.150480 6.474973 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.999000 7.884254 6.673724 27 C 8.706280 9.618478 9.368543 8.137980 7.045788 28 C 10.083276 10.999949 10.732045 9.483132 8.411864 29 C 10.820288 11.833701 11.693545 10.504171 9.355618 30 C 10.279734 11.387011 11.407197 10.315788 9.085072 31 C 8.923792 10.050473 10.126110 9.084357 7.825468 32 H 8.968614 9.532345 9.245856 8.346907 7.705940 33 H 8.977993 10.028284 10.214272 9.379837 8.252097 34 H 5.148617 6.027086 5.843527 4.702642 3.516910 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909713 4.235067 5.267344 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285876 9.086430 8.704390 7.417409 6.422627 42 H 11.894834 12.899581 12.733650 11.524867 10.396042 43 H 10.990775 12.148258 12.253185 11.211722 9.951173 44 H 6.708160 7.877769 8.206331 7.444959 6.197148 45 H 5.311051 6.356363 6.568007 5.796237 4.630511 46 H 6.362422 7.338238 7.212570 6.061867 4.842151 47 H 6.749069 7.894655 8.044989 7.085654 5.785054 48 H 7.780549 8.868217 8.852704 7.736791 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137108 5.136016 5.710444 6.256629 6.252311 33 H 3.395669 4.310116 4.740018 4.451048 3.559722 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234966 8.256365 9.528703 9.938639 9.113832 37 H 8.326457 9.154180 10.513568 11.136004 10.473269 38 H 10.034369 10.646042 12.028428 12.830132 12.335308 39 H 8.099988 8.171438 9.468241 10.583394 10.535064 40 H 5.844678 6.096451 7.444652 8.443680 8.269338 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899254 4.198108 5.176692 5.237499 4.263855 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360041 3.611566 4.716426 5.485156 5.324314 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038783 3.795159 4.214831 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715397 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390227 5.247608 0.000000 35 H 2.804532 7.004060 4.398959 3.488094 0.000000 36 H 7.763942 9.350290 8.015636 5.249468 5.199872 37 H 9.099220 9.418040 9.050803 5.696300 6.829032 38 H 10.984212 10.354182 10.832736 7.057172 8.936679 39 H 9.376424 8.350485 9.752199 4.963183 8.037913 40 H 7.066497 7.169774 7.724099 2.689783 5.584950 41 H 3.358345 5.063924 5.009583 3.154516 4.414016 42 H 3.376744 6.939960 5.224843 6.904383 5.947381 43 H 2.129402 6.930849 3.786203 6.532395 4.530778 44 H 2.972313 5.153516 2.540637 3.533882 2.451021 45 H 4.130951 4.682950 3.704674 2.395966 3.255696 46 H 4.353310 7.438582 6.392975 2.552153 3.054041 47 H 4.500931 8.579362 6.691773 3.836274 2.508405 48 H 3.199534 7.594380 5.775813 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175460 8.844520 10.137687 7.346912 5.421277 42 H 10.993848 12.213998 13.900788 11.565366 9.465188 43 H 9.610825 11.099773 13.062890 11.484734 9.181676 44 H 5.522407 6.720059 8.685346 7.982314 5.776416 45 H 4.826699 5.504156 7.207117 6.317722 4.271501 46 H 5.799771 6.801713 8.358188 6.287597 3.971246 47 H 5.429599 6.936224 8.818146 7.500451 5.133909 48 H 6.718158 8.072204 9.856830 7.990618 5.625323 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246963 4.715957 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371169 6.436793 6.187904 4.651742 4.332315 47 H 4.719871 6.816329 6.074716 4.766470 4.906619 48 H 3.315579 5.103891 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840796174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442265364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 0.000022 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2751 392. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000186 0.000005850 0.000002393 2 9 0.000003006 0.000004330 0.000002071 3 9 -0.000002917 -0.000002575 -0.000001320 4 8 -0.000000970 -0.000001395 -0.000000782 5 7 0.000004979 -0.000001554 0.000000384 6 7 0.000004488 -0.000003787 -0.000001258 7 7 0.000008139 -0.000003152 -0.000000215 8 7 -0.000001537 0.000001426 0.000000075 9 7 -0.000003732 -0.000007566 -0.000003447 10 6 0.000006305 -0.000004661 -0.000001250 11 6 0.000006641 -0.000001247 0.000000331 12 6 0.000003374 0.000000767 0.000000600 13 6 -0.000000008 0.000000686 0.000000366 14 6 -0.000001171 0.000003328 0.000001112 15 6 -0.000004218 0.000003491 0.000000907 16 6 -0.000000777 0.000003228 0.000001246 17 6 -0.000000516 0.000004195 0.000001571 18 6 -0.000001129 0.000001908 0.000000616 19 6 -0.000003222 -0.000006071 -0.000002671 20 6 -0.000001530 -0.000000310 -0.000000150 21 6 -0.000000957 0.000000042 -0.000000041 22 6 -0.000001486 -0.000001864 -0.000000895 23 6 -0.000002549 -0.000004134 -0.000001889 24 6 -0.000003468 -0.000004282 -0.000002078 25 6 -0.000002968 -0.000002367 -0.000001352 26 6 0.000000255 0.000000754 0.000000428 27 6 -0.000001261 -0.000000980 -0.000000584 28 6 -0.000001394 -0.000000870 -0.000000444 29 6 -0.000000106 0.000000964 0.000000346 30 6 0.000001355 0.000002818 0.000001180 31 6 0.000001222 0.000002898 0.000001295 32 1 0.000006760 -0.000006946 -0.000001942 33 1 0.000006923 0.000001021 0.000001119 34 1 -0.000001382 -0.000001286 -0.000000543 35 1 -0.000000137 0.000004926 0.000001888 36 1 0.000000183 0.000005071 0.000001963 37 1 0.000000236 0.000001613 0.000000660 38 1 -0.000000777 -0.000001706 -0.000000706 39 1 -0.000004548 -0.000005956 -0.000002866 40 1 -0.000003607 -0.000002546 -0.000001421 41 1 -0.000002426 -0.000002383 -0.000001215 42 1 -0.000000258 0.000001013 0.000000345 43 1 0.000002471 0.000004223 0.000001954 44 1 0.000004143 0.000002447 0.000001397 45 1 0.000003215 0.000000061 0.000000410 46 1 -0.000005223 0.000001796 0.000000108 47 1 -0.000005191 0.000005186 0.000001432 48 1 -0.000004419 0.000003597 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008139 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000087 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -1.28D-10 DEPred=-3.74D-11 R= 3.43D+00 Trust test= 3.43D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.57904336D-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: 0.41673 0.58327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 0.00000 -0.00000 2.62876 R44 2.62676 0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60861 0.00000 -0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 0.00000 1.56211 A2 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 -0.00000 0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 0.00000 1.95799 A9 2.01145 0.00000 -0.00000 0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 -0.00000 0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 0.00000 -0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 -0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 -0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 0.00000 -0.00000 0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 0.00000 -0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 -0.00000 0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 0.00000 2.09203 A50 2.07559 0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 -0.00000 0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 0.00000 2.09489 A59 2.09453 -0.00000 -0.00000 0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 -0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 0.00000 2.08222 A65 2.09263 0.00000 -0.00000 0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 -0.00000 0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 -0.00000 0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 0.00000 2.09047 A71 2.10334 0.00000 -0.00000 0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 -0.00000 0.00000 2.14027 A75 2.06257 0.00000 -0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 0.00000 2.10004 A77 2.12056 -0.00000 -0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 -0.00000 0.00000 -0.00000 2.07785 A79 2.12169 0.00000 -0.00000 0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 0.00000 2.08365 A81 2.07377 -0.00000 -0.00000 0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 -0.00001 -0.00000 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 -0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 -0.00001 0.00000 -0.00001 1.24524 D6 -0.84945 -0.00000 -0.00001 0.00000 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-0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 -0.00000 0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.910315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103398 6.707354 2 9 0 -1.696996 11.031351 3.033325 3 9 0 2.321667 9.168293 -0.073685 4 8 0 1.177101 8.315076 4.493226 5 7 0 1.079512 11.286943 4.980477 6 7 0 2.365787 11.070332 5.323353 7 7 0 2.157544 13.025840 4.211449 8 7 0 -0.480710 7.326361 6.511799 9 7 0 3.577549 4.015341 12.028173 10 6 0 2.968097 12.140432 4.841974 11 6 0 0.976260 12.449061 4.316292 12 6 0 0.046943 10.313916 5.241101 13 6 0 0.063434 9.133609 4.239869 14 6 0 -1.258357 8.319589 4.396131 15 6 0 -1.263093 7.089973 3.487262 16 6 0 -1.428191 7.895642 5.824562 17 6 0 -2.170592 7.374855 8.072478 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820989 4.525323 11.312753 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209796 6.269714 10.078390 22 6 0 0.686037 5.658889 10.933817 23 6 0 1.889908 5.153193 10.432340 24 6 0 2.181804 5.265583 9.070275 25 6 0 1.276026 5.876153 8.223192 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221564 9.170867 1.995441 28 6 0 1.318242 9.627099 0.694053 29 6 0 0.425100 10.532920 0.153629 30 6 0 -0.603147 11.000372 0.960314 31 6 0 -0.697120 10.542557 2.259210 32 1 0 4.028957 12.289669 4.956889 33 1 0 0.036025 12.825310 3.949085 34 1 0 0.990441 7.853033 5.328554 35 1 0 -2.085188 8.975611 4.125584 36 1 0 -2.727390 7.232306 8.982242 37 1 0 -1.128359 6.670681 10.482275 38 1 0 0.463833 5.576356 11.987634 39 1 0 3.111391 4.873713 8.683873 40 1 0 1.495485 5.957912 7.169252 41 1 0 1.937454 8.463520 2.382123 42 1 0 0.535740 10.864244 -0.867926 43 1 0 -1.327369 11.713826 0.596301 44 1 0 -0.907519 10.831621 5.209941 45 1 0 0.199423 9.921294 6.243553 46 1 0 -0.412952 6.452166 3.721823 47 1 0 -2.178849 6.518886 3.627762 48 1 0 -1.198196 7.387813 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850269 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382848 3.400842 5.619268 3.013126 0.000000 6 N 6.202828 4.663899 5.722562 3.113442 1.348698 7 N 7.487725 4.497048 5.768013 4.819955 2.185708 8 N 2.551088 5.225522 7.390171 2.792944 4.523876 9 N 9.328286 12.567916 13.213066 9.001405 10.430072 10 C 7.365019 5.124876 5.780586 4.238235 2.077108 11 C 6.296688 3.286670 5.643177 4.142641 1.342506 12 C 3.966947 2.903499 5.893536 2.414940 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752909 3.991088 5.463539 2.909877 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301392 17 C 1.711817 6.243982 9.474005 4.990201 5.952149 18 C 2.538354 6.275261 8.760107 4.096684 5.467549 19 C 8.171469 11.458163 12.306805 7.973113 9.426026 20 C 3.975386 7.547046 9.487657 4.770106 6.243071 21 C 4.688070 8.632374 10.857011 6.107458 7.267986 22 C 6.059507 9.846825 11.668603 6.984102 8.201955 23 C 6.748948 10.107622 11.255398 6.765993 8.246359 24 C 6.284007 9.205103 9.942972 5.590904 7.361947 25 C 4.971932 7.896179 8.987197 4.457665 6.311138 26 C 5.204328 2.363644 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741325 3.611699 2.347519 4.931170 4.929023 30 C 6.834388 2.344108 3.602805 4.781377 4.367514 31 C 5.531731 1.355701 4.055130 3.669497 3.334041 32 H 8.284735 6.170089 6.161534 4.913803 3.115324 33 H 6.208107 2.657116 5.897509 4.684054 2.125844 34 H 4.137668 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360040 6.090267 3.348731 4.011038 36 H 2.442263 7.133306 10.547551 6.047206 6.851766 37 H 4.410327 8.650182 11.382839 6.624793 7.513611 38 H 6.752839 10.705410 12.721201 8.010960 9.060359 39 H 7.106810 9.641876 9.785801 5.757254 7.679400 40 H 4.915330 7.282692 7.965504 3.580321 5.776014 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970893 5.888818 43 H 7.270613 2.557633 4.499343 5.745425 5.019593 44 H 3.696780 2.323967 6.411786 3.345492 2.051405 45 H 3.625328 3.890269 6.706596 2.568937 2.057891 46 H 4.223599 4.805385 5.409378 2.567833 5.214089 47 H 3.538152 4.576885 6.401149 3.903553 5.931368 48 H 4.648452 3.724713 4.678644 3.272334 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688502 0.000000 9 N 9.807949 12.012772 7.606754 0.000000 10 C 1.318946 1.355915 6.152875 10.864161 0.000000 11 C 2.201330 1.318749 5.760649 11.720386 2.083028 12 C 2.440485 3.587388 3.289161 9.909671 3.468228 13 C 3.197759 4.419906 2.953626 9.960088 4.223811 14 C 4.643355 5.818185 2.463187 10.008027 5.714938 15 C 5.690628 6.889101 3.133022 10.287484 6.726466 16 C 4.972337 6.463634 1.301575 8.865606 6.189593 17 C 6.464748 8.097774 2.300820 7.744352 7.717060 18 C 5.742084 7.617916 1.376355 6.843682 7.046263 19 C 8.883538 11.096282 6.464997 1.159436 9.994124 20 C 6.221874 8.289709 2.455756 5.377742 7.517189 21 C 7.231178 9.255838 3.729674 4.819526 8.484361 22 C 7.973868 10.081048 4.867854 3.501386 9.183069 23 C 7.832032 10.037414 5.070811 2.586412 9.013112 24 C 6.911467 9.155892 4.228662 3.501482 8.109274 25 C 6.047821 8.245555 2.849226 4.820530 7.316894 26 C 3.619705 4.165591 4.409661 11.309556 4.257377 27 C 3.999027 4.543960 5.166956 11.523273 4.468942 28 C 4.960917 4.962655 6.509670 12.847513 5.122901 29 C 5.548074 5.067733 7.178359 13.907608 5.570593 30 C 5.277838 4.721632 6.658253 13.739228 5.396369 31 C 4.364507 4.257586 5.336222 12.502399 4.760009 32 H 2.094568 2.144718 6.883987 10.893637 1.077452 33 H 3.224338 2.147066 6.088758 12.467142 3.140598 34 H 3.498945 5.419224 1.960035 8.142844 4.746543 35 H 5.062972 5.866217 3.314875 10.914292 6.005414 36 H 7.352439 8.954779 3.340584 7.705766 8.583128 37 H 7.627611 9.513594 4.076033 5.620160 8.860707 38 H 8.843858 10.901033 5.825757 3.483337 10.020922 39 H 7.088519 9.347170 4.861746 3.484027 8.221066 40 H 5.504689 7.690418 2.492036 5.631846 6.768187 41 H 3.953450 4.920329 4.918828 10.748139 4.542331 42 H 6.459372 5.753503 8.246826 14.915410 6.336243 43 H 6.033118 5.189923 7.413488 14.629170 6.054648 44 H 3.283957 3.899512 3.763489 10.633240 4.107162 45 H 2.619196 4.195461 2.695963 8.930501 3.815043 46 H 5.622610 7.075335 2.924513 9.531929 6.711378 47 H 6.651647 7.841266 3.442872 10.486695 7.717975 48 H 5.879066 6.795458 4.132725 11.228105 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528858 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892144 2.503749 1.499663 2.477767 17 C 7.054019 4.644593 4.772104 3.903873 4.682832 18 C 6.703062 4.263565 4.238174 3.656466 4.325930 19 C 10.730290 8.835615 8.880659 8.881283 9.192141 20 C 7.544527 5.242673 5.249535 4.912656 5.438143 21 C 8.531872 6.310377 6.508831 6.131031 6.724970 22 C 9.485901 7.381378 7.567712 7.321293 7.829322 23 C 9.564020 7.548413 7.584617 7.508226 7.869348 24 C 8.698048 6.686245 6.540790 6.558146 6.809239 25 C 7.652245 5.486097 5.286612 5.199988 5.509040 26 C 3.290238 2.527701 1.516850 2.516212 3.004203 27 C 4.024062 3.636015 2.525889 3.554996 3.567796 28 C 4.604458 4.771118 3.793533 4.696150 4.571905 29 C 4.615532 5.106205 4.334308 5.072640 5.081041 30 C 3.981935 4.383945 3.832051 4.406896 4.702362 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635636 7.563229 33 H 1.077241 2.824275 3.703237 4.709225 5.898735 34 H 4.706203 2.637002 1.919492 2.478745 3.008493 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918500 5.584745 5.821834 4.936867 5.688517 37 H 8.708527 6.490332 6.815718 6.306897 7.008863 38 H 10.312427 8.254331 8.534766 8.253617 8.805091 39 H 9.001136 7.130171 6.869202 7.025204 7.145116 40 H 7.109429 4.979037 4.551605 4.566329 4.737970 41 H 4.533148 3.895093 2.722534 3.780231 3.653965 42 H 5.438917 6.153210 5.413662 6.115909 6.037266 43 H 4.436847 5.042088 4.676264 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686072 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191982 5.722556 10.257515 6.734458 27 C 4.827998 7.187682 6.529847 10.533354 7.362483 28 C 6.071488 8.466743 7.874491 11.876160 8.738692 29 C 6.522990 8.911743 8.507681 12.897967 9.517531 30 C 5.829318 8.135363 7.910536 12.681638 9.046931 31 C 4.500262 6.782296 6.560242 11.425885 7.714577 32 H 7.059801 8.502747 7.734131 10.106496 8.040418 33 H 5.473844 7.181852 7.017165 11.439818 8.010365 34 H 2.469335 4.213063 3.202407 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598753 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847724 7.102209 6.268094 9.800315 6.919762 42 H 7.580172 9.971504 9.579682 13.920245 10.585972 43 H 6.474829 8.685098 8.601758 13.554549 9.808965 44 H 3.044475 4.662479 4.599493 9.534961 5.743863 45 H 2.632099 3.930177 3.455487 7.854037 4.314688 46 H 2.745149 4.782139 4.140272 8.473094 5.014247 47 H 2.699051 4.526395 4.395801 9.382525 5.560969 48 H 3.427901 5.713551 5.374892 10.150503 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053645 8.998999 7.884241 6.673710 27 C 8.706294 9.618490 9.368546 8.137971 7.045778 28 C 10.083289 10.999962 10.732049 9.483125 8.411856 29 C 10.820300 11.833711 11.693546 10.504161 9.355608 30 C 10.279745 11.387019 11.407195 10.315775 9.085059 31 C 8.923803 10.050480 10.126105 9.084342 7.825453 32 H 8.968649 9.532368 9.245831 8.346838 7.705878 33 H 8.978010 10.028290 10.214248 9.379789 8.252054 34 H 5.148632 6.027098 5.843527 4.702629 3.516894 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909709 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285891 9.086444 8.704396 7.417404 6.422619 42 H 11.894846 12.899591 12.733652 11.524859 10.396033 43 H 10.990785 12.148264 12.253181 11.211707 9.951159 44 H 6.708175 7.877775 8.206314 7.444922 6.197113 45 H 5.311070 6.356372 6.567987 5.796191 4.630465 46 H 6.362429 7.338251 7.212595 6.061903 4.842186 47 H 6.749064 7.894657 8.045010 7.085690 5.785088 48 H 7.780553 8.868226 8.852723 7.736818 6.467275 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137101 5.136006 5.710432 6.256617 6.252302 33 H 3.395678 4.310126 4.740029 4.451058 3.559732 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039188 36 H 7.234973 8.256370 9.528707 9.938644 9.113838 37 H 8.326480 9.154203 10.513589 11.136025 10.473290 38 H 10.034385 10.646060 12.028446 12.830148 12.335322 39 H 8.099965 8.171420 9.468226 10.583376 10.535042 40 H 5.844651 6.096428 7.444633 8.443659 8.269314 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360038 3.611561 4.716421 5.485152 5.324310 47 H 3.995878 4.610888 5.522434 5.912919 5.448103 48 H 2.664135 3.038783 3.795158 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715390 0.000000 33 H 2.933282 4.152841 0.000000 34 H 4.416138 5.390219 5.247608 0.000000 35 H 2.804533 7.004057 4.398964 3.488095 0.000000 36 H 7.763950 9.350327 8.015661 5.249476 5.199871 37 H 9.099241 9.418112 9.050847 5.696324 6.829037 38 H 10.984225 10.354229 10.832758 7.057189 8.936681 39 H 9.376399 8.350374 9.752128 4.963159 8.037910 40 H 7.066470 7.169671 7.724031 2.689744 5.584947 41 H 3.358345 5.063913 5.009592 3.154518 4.414016 42 H 3.376745 6.939948 5.224853 6.904383 5.947381 43 H 2.129402 6.930841 3.786212 6.532395 4.530779 44 H 2.972312 5.153517 2.540636 3.533879 2.451021 45 H 4.130950 4.682952 3.704673 2.395962 3.255696 46 H 4.353307 7.438574 6.392980 2.552160 3.054041 47 H 4.500931 8.579357 6.691779 3.836279 2.508405 48 H 3.199533 7.594373 5.775820 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263277 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844543 10.137707 7.346897 5.421255 42 H 10.993852 12.214019 13.900804 11.565350 9.465170 43 H 9.610832 11.099793 13.062902 11.484710 9.181652 44 H 5.522432 6.720097 8.685364 7.982262 5.776362 45 H 4.826728 5.504203 7.207140 6.317657 4.271427 46 H 5.799762 6.801710 8.358195 6.287643 3.971295 47 H 5.429579 6.936204 8.818140 7.500500 5.133963 48 H 6.718147 8.072200 9.856835 7.990652 5.625357 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371164 6.436788 6.187901 4.651743 4.332317 47 H 4.719869 6.816328 6.074716 4.766472 4.906620 48 H 3.315580 5.103889 4.705187 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840416045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441885264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3533 1026. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000099 0.000005925 0.000002304 2 9 0.000002938 0.000004417 0.000002084 3 9 -0.000002897 -0.000002572 -0.000001329 4 8 -0.000001126 -0.000001399 -0.000000668 5 7 0.000004901 -0.000001235 -0.000000000 6 7 0.000004854 -0.000003868 -0.000000897 7 7 0.000007505 -0.000003196 -0.000000409 8 7 -0.000001530 0.000001274 0.000000452 9 7 -0.000003684 -0.000007641 -0.000003391 10 6 0.000006452 -0.000004964 -0.000001119 11 6 0.000006612 -0.000000899 0.000000331 12 6 0.000003189 0.000000532 0.000000605 13 6 0.000000304 0.000000817 0.000000364 14 6 -0.000001178 0.000003251 0.000001117 15 6 -0.000004203 0.000003457 0.000000866 16 6 -0.000000931 0.000003288 0.000001157 17 6 -0.000000128 0.000004178 0.000001616 18 6 -0.000001109 0.000001795 0.000000576 19 6 -0.000003242 -0.000006022 -0.000002717 20 6 -0.000001701 -0.000000166 -0.000000340 21 6 -0.000000821 0.000000027 -0.000000081 22 6 -0.000001355 -0.000001863 -0.000000882 23 6 -0.000002774 -0.000004029 -0.000001901 24 6 -0.000003537 -0.000004323 -0.000002107 25 6 -0.000002994 -0.000002414 -0.000001268 26 6 0.000000103 0.000000859 0.000000375 27 6 -0.000001322 -0.000000930 -0.000000555 28 6 -0.000001512 -0.000000768 -0.000000520 29 6 -0.000000105 0.000000959 0.000000408 30 6 0.000001416 0.000002747 0.000001202 31 6 0.000001500 0.000002653 0.000001168 32 1 0.000006821 -0.000006920 -0.000001922 33 1 0.000007123 0.000000874 0.000001183 34 1 -0.000001373 -0.000001215 -0.000000645 35 1 -0.000000148 0.000004913 0.000001904 36 1 0.000000161 0.000005070 0.000002000 37 1 0.000000204 0.000001714 0.000000692 38 1 -0.000000746 -0.000001656 -0.000000755 39 1 -0.000004560 -0.000006019 -0.000002877 40 1 -0.000003622 -0.000002604 -0.000001431 41 1 -0.000002404 -0.000002383 -0.000001195 42 1 -0.000000262 0.000000998 0.000000388 43 1 0.000002444 0.000004234 0.000001941 44 1 0.000004223 0.000002421 0.000001430 45 1 0.000003255 0.000000094 0.000000405 46 1 -0.000005245 0.000001812 0.000000105 47 1 -0.000005185 0.000005195 0.000001435 48 1 -0.000004413 0.000003584 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007641 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000036 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= -3.77D-11 DEPred=-4.91D-11 R= 7.69D-01 Trust test= 7.69D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.24850858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67881 0.32119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 0.00000 -0.00000 2.49207 R13 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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=-7.902679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103407 6.707357 2 9 0 -1.696999 11.031346 3.033320 3 9 0 2.321675 9.168295 -0.073680 4 8 0 1.177103 8.315080 4.493230 5 7 0 1.079506 11.286947 4.980478 6 7 0 2.365780 11.070340 5.323361 7 7 0 2.157537 13.025845 4.211450 8 7 0 -0.480710 7.326358 6.511799 9 7 0 3.577547 4.015328 12.028167 10 6 0 2.968089 12.140440 4.841981 11 6 0 0.976254 12.449063 4.316289 12 6 0 0.046938 10.313919 5.241100 13 6 0 0.063433 9.133611 4.239870 14 6 0 -1.258355 8.319588 4.396130 15 6 0 -1.263087 7.089970 3.487263 16 6 0 -1.428190 7.895643 5.824562 17 6 0 -2.170588 7.374864 8.072481 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820987 4.525313 11.312749 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209787 6.269727 10.078392 22 6 0 0.686045 5.658899 10.933818 23 6 0 1.889907 5.153186 10.432336 24 6 0 2.181795 5.265563 9.070268 25 6 0 1.276018 5.876137 8.223187 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221568 9.170869 1.995443 28 6 0 1.318247 9.627100 0.694055 29 6 0 0.425103 10.532917 0.153629 30 6 0 -0.603146 11.000367 0.960311 31 6 0 -0.697121 10.542554 2.259207 32 1 0 4.028949 12.289680 4.956900 33 1 0 0.036019 12.825309 3.949077 34 1 0 0.990441 7.853036 5.328556 35 1 0 -2.085188 8.975607 4.125582 36 1 0 -2.727384 7.232320 8.982246 37 1 0 -1.128343 6.670707 10.482280 38 1 0 0.463848 5.576377 11.987637 39 1 0 3.111375 4.873680 8.683864 40 1 0 1.495471 5.957886 7.169245 41 1 0 1.937459 8.463525 2.382128 42 1 0 0.535744 10.864241 -0.867927 43 1 0 -1.327370 11.713820 0.596296 44 1 0 -0.907525 10.831621 5.209937 45 1 0 0.199416 9.921297 6.243553 46 1 0 -0.412945 6.452166 3.721827 47 1 0 -2.178842 6.518881 3.627762 48 1 0 -1.198189 7.387808 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382838 3.400844 5.619269 3.013126 0.000000 6 N 6.202818 4.663902 5.722566 3.113443 1.348698 7 N 7.487715 4.497051 5.768013 4.819954 2.185708 8 N 2.551088 5.225524 7.390170 2.792944 4.523879 9 N 9.328286 12.567920 13.213061 9.001404 10.430080 10 C 7.365009 5.124880 5.780590 4.238235 2.077108 11 C 6.296679 3.286672 5.643175 4.142639 1.342506 12 C 3.966938 2.903500 5.893536 2.414940 1.442534 13 C 3.993460 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752914 3.991088 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301391 17 C 1.711817 6.243980 9.474005 4.990199 5.952142 18 C 2.538353 6.275262 8.760105 4.096682 5.467547 19 C 8.171469 11.458167 12.306801 7.973113 9.426033 20 C 3.975386 7.547048 9.487655 4.770104 6.243072 21 C 4.688071 8.632372 10.857005 6.107452 7.267978 22 C 6.059508 9.846824 11.668597 6.984097 8.201951 23 C 6.748947 10.107626 11.255394 6.765992 8.246364 24 C 6.284006 9.205109 9.942971 5.590907 7.361962 25 C 4.971932 7.896185 8.987197 4.457669 6.311153 26 C 5.204325 2.363644 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602773 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834386 2.344108 3.602805 4.781377 4.367515 31 C 5.531729 1.355701 4.055130 3.669497 3.334043 32 H 8.284723 6.170093 6.161539 4.913803 3.115324 33 H 6.208099 2.657116 5.897503 4.684051 2.125844 34 H 4.137665 4.753114 5.717189 0.972676 3.452656 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133303 10.547550 6.047203 6.851757 37 H 4.410328 8.650176 11.382832 6.624784 7.513594 38 H 6.752839 10.705407 12.721194 8.010953 9.060349 39 H 7.106809 9.641886 9.785802 5.757262 7.679424 40 H 4.915328 7.282701 7.965507 3.580333 5.776038 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970893 5.888820 43 H 7.270611 2.557632 4.499343 5.745425 5.019594 44 H 3.696771 2.323966 6.411785 3.345492 2.051405 45 H 3.625317 3.890269 6.706596 2.568937 2.057891 46 H 4.223604 4.805385 5.409379 2.567833 5.214089 47 H 3.538161 4.576884 6.401150 3.903554 5.931368 48 H 4.648457 3.724713 4.678645 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688505 0.000000 9 N 9.807956 12.012781 7.606753 0.000000 10 C 1.318946 1.355915 6.152877 10.864169 0.000000 11 C 2.201330 1.318749 5.760652 11.720396 2.083028 12 C 2.440485 3.587388 3.289164 9.909678 3.468228 13 C 3.197760 4.419905 2.953627 9.960090 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690630 6.889102 3.133019 10.287477 6.726467 16 C 4.972335 6.463632 1.301575 8.865605 6.189591 17 C 6.464738 8.097766 2.300820 7.744352 7.717050 18 C 5.742080 7.617914 1.376355 6.843682 7.046259 19 C 8.883544 11.096290 6.464996 1.159436 9.994130 20 C 6.221873 8.289710 2.455755 5.377742 7.517189 21 C 7.231165 9.255828 3.729673 4.819526 8.484349 22 C 7.973860 10.081042 4.867853 3.501386 9.183060 23 C 7.832036 10.037420 5.070810 2.586412 9.013117 24 C 6.911483 9.155909 4.228662 3.501482 8.109292 25 C 6.047836 8.245571 2.849226 4.820530 7.316909 26 C 3.619708 4.165591 4.409662 11.309557 4.257380 27 C 3.999030 4.543959 5.166956 11.523271 4.468945 28 C 4.960921 4.962655 6.509670 12.847510 5.122904 29 C 5.548079 5.067734 7.178359 13.907607 5.570597 30 C 5.277842 4.721635 6.658254 13.739229 5.396373 31 C 4.364511 4.257588 5.336223 12.502401 4.760013 32 H 2.094568 2.144718 6.883988 10.893645 1.077452 33 H 3.224338 2.147066 6.088761 12.467152 3.140598 34 H 3.498947 5.419224 1.960035 8.142844 4.746544 35 H 5.062973 5.866218 3.314875 10.914292 6.005414 36 H 7.352426 8.954769 3.340584 7.705765 8.583115 37 H 7.627589 9.513574 4.076031 5.620160 8.860683 38 H 8.843843 10.901020 5.825756 3.483337 10.020906 39 H 7.088546 9.347197 4.861746 3.484027 8.221095 40 H 5.504718 7.690444 2.492036 5.631846 6.768216 41 H 3.953453 4.920327 4.918828 10.748135 4.542332 42 H 6.459377 5.753505 8.246826 14.915408 6.336247 43 H 6.033122 5.189926 7.413489 14.629172 6.054652 44 H 3.283957 3.899512 3.763493 10.633249 4.107162 45 H 2.619195 4.195461 2.695967 8.930510 3.815043 46 H 5.622611 7.075335 2.924508 9.531919 6.711379 47 H 6.651648 7.841266 3.442868 10.486686 7.717976 48 H 5.879068 6.795458 4.132722 11.228097 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054012 4.644586 4.772102 3.903873 4.682835 18 C 6.703061 4.263564 4.238173 3.656466 4.325929 19 C 10.730298 8.835622 8.880660 8.881281 9.192135 20 C 7.544529 5.242676 5.249535 4.912655 5.438140 21 C 8.531865 6.310371 6.508827 6.131030 6.724970 22 C 9.485897 7.381375 7.567708 7.321292 7.829320 23 C 9.564027 7.548419 7.584618 7.508225 7.869342 24 C 8.698064 6.686258 6.540795 6.558145 6.809230 25 C 7.652259 5.486109 5.286617 5.199987 5.509031 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024060 3.636015 2.525889 3.554996 3.567797 28 C 4.604456 4.771118 3.793533 4.696151 4.571906 29 C 4.615531 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383945 3.832051 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118615 6.635637 7.563231 33 H 1.077241 2.824274 3.703235 4.709224 5.898734 34 H 4.706203 2.637004 1.919493 2.478744 3.008491 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918491 5.584737 5.821830 4.936867 5.688521 37 H 8.708511 6.490319 6.815711 6.306895 7.008866 38 H 10.312417 8.254325 8.534761 8.253615 8.805091 39 H 9.001160 7.130189 6.869210 7.025204 7.145105 40 H 7.109453 4.979058 4.551615 4.566329 4.737958 41 H 4.533146 3.895093 2.722534 3.780232 3.653966 42 H 5.438916 6.153210 5.413662 6.115909 6.037267 43 H 4.436848 5.042088 4.676264 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257515 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071488 8.466741 7.874490 11.876157 8.738690 29 C 6.522990 8.911741 8.507680 12.897966 9.517530 30 C 5.829318 8.135362 7.910536 12.681639 9.046931 31 C 4.500262 6.782295 6.560242 11.425886 7.714578 32 H 7.059799 8.502736 7.734127 10.106502 8.040417 33 H 5.473844 7.181847 7.017166 11.439827 8.010368 34 H 2.469334 4.213060 3.202405 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102207 6.268092 9.800312 6.919760 42 H 7.580172 9.971503 9.579681 13.920244 10.585971 43 H 6.474829 8.685096 8.601757 13.554551 9.808966 44 H 3.044475 4.662474 4.599494 9.534969 5.743867 45 H 2.632097 3.930168 3.455485 7.854045 4.314691 46 H 2.745149 4.782141 4.140270 8.473085 5.014242 47 H 2.699052 4.526401 4.395801 9.382517 5.560966 48 H 3.427902 5.713554 5.374891 10.150495 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053641 8.998999 7.884244 6.673714 27 C 8.706289 9.618485 9.368544 8.137973 7.045781 28 C 10.083285 10.999957 10.732047 9.483126 8.411858 29 C 10.820296 11.833707 11.693544 10.504163 9.355610 30 C 10.279742 11.387016 11.407195 10.315778 9.085063 31 C 8.923800 10.050478 10.126107 9.084346 7.825458 32 H 8.968634 9.532356 9.245834 8.346856 7.705894 33 H 8.978005 10.028289 10.214256 9.379804 8.252067 34 H 5.148627 6.027093 5.843526 4.702632 3.516899 35 H 6.802563 8.064265 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285885 9.086438 8.704393 7.417404 6.422621 42 H 11.894842 12.899587 12.733650 11.524860 10.396035 43 H 10.990782 12.148262 12.253182 11.211711 9.951163 44 H 6.708172 7.877775 8.206321 7.444935 6.197126 45 H 5.311064 6.356370 6.567994 5.796206 4.630481 46 H 6.362427 7.338247 7.212587 6.061891 4.842174 47 H 6.749066 7.894656 8.045003 7.085679 5.785077 48 H 7.780552 8.868223 8.852717 7.736809 6.467267 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390020 2.373280 2.710990 2.385988 1.380418 32 H 5.137105 5.136010 5.710437 6.256623 6.252308 33 H 3.395674 4.310121 4.740023 4.451053 3.559728 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234970 8.256368 9.528705 9.938642 9.113837 37 H 8.326472 9.154195 10.513582 11.136018 10.473284 38 H 10.034380 10.646053 12.028439 12.830142 12.335318 39 H 8.099972 8.171424 9.468229 10.583380 10.535048 40 H 5.844659 6.096434 7.444638 8.443665 8.269321 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360038 3.611562 4.716422 5.485152 5.324311 47 H 3.995879 4.610888 5.522435 5.912919 5.448103 48 H 2.664135 3.038784 3.795158 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715394 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390220 5.247607 0.000000 35 H 2.804533 7.004058 4.398963 3.488095 0.000000 36 H 7.763947 9.350313 8.015655 5.249473 5.199871 37 H 9.099235 9.418086 9.050834 5.696316 6.829036 38 H 10.984221 10.354209 10.832751 7.057183 8.936681 39 H 9.376406 8.350405 9.752150 4.963166 8.037911 40 H 7.066478 7.169700 7.724053 2.689756 5.584948 41 H 3.358345 5.063917 5.009587 3.154517 4.414017 42 H 3.376744 6.939955 5.224848 6.904383 5.947381 43 H 2.129402 6.930847 3.786209 6.532395 4.530779 44 H 2.972311 5.153516 2.540637 3.533881 2.451021 45 H 4.130950 4.682951 3.704673 2.395964 3.255695 46 H 4.353308 7.438576 6.392978 2.552158 3.054041 47 H 4.500931 8.579359 6.691778 3.836278 2.508405 48 H 3.199533 7.594376 5.775818 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844535 10.137700 7.346900 5.421261 42 H 10.993851 12.214012 13.900798 11.565354 9.465174 43 H 9.610830 11.099787 13.062899 11.484717 9.181659 44 H 5.522425 6.720087 8.685360 7.982280 5.776381 45 H 4.826718 5.504188 7.207133 6.317679 4.271451 46 H 5.799765 6.801712 8.358193 6.287628 3.971279 47 H 5.429585 6.936211 8.818142 7.500484 5.133945 48 H 6.718151 8.072201 9.856833 7.990641 5.625346 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371166 6.436789 6.187901 4.651743 4.332316 47 H 4.719870 6.816329 6.074716 4.766471 4.906619 48 H 3.315580 5.103889 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840616133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442085347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1711 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1098 588. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000156 0.000005892 0.000002287 2 9 0.000003005 0.000004394 0.000002038 3 9 -0.000002847 -0.000002595 -0.000001383 4 8 -0.000001134 -0.000001402 -0.000000662 5 7 0.000004851 -0.000001189 -0.000000023 6 7 0.000004789 -0.000003886 -0.000000922 7 7 0.000007551 -0.000003206 -0.000000380 8 7 -0.000001510 0.000001352 0.000000317 9 7 -0.000003662 -0.000007642 -0.000003369 10 6 0.000006494 -0.000004885 -0.000001169 11 6 0.000006610 -0.000001005 0.000000403 12 6 0.000003218 0.000000558 0.000000603 13 6 0.000000244 0.000000838 0.000000266 14 6 -0.000001171 0.000003278 0.000001167 15 6 -0.000004202 0.000003474 0.000000874 16 6 -0.000000966 0.000003298 0.000001123 17 6 -0.000000219 0.000004194 0.000001601 18 6 -0.000001112 0.000001758 0.000000679 19 6 -0.000003385 -0.000005936 -0.000002854 20 6 -0.000001668 -0.000000188 -0.000000304 21 6 -0.000000824 0.000000002 -0.000000062 22 6 -0.000001298 -0.000001908 -0.000000924 23 6 -0.000002709 -0.000004065 -0.000001856 24 6 -0.000003527 -0.000004319 -0.000001998 25 6 -0.000002969 -0.000002408 -0.000001265 26 6 0.000000105 0.000000902 0.000000295 27 6 -0.000001432 -0.000000902 -0.000000429 28 6 -0.000001464 -0.000000834 -0.000000458 29 6 -0.000000133 0.000001009 0.000000341 30 6 0.000001332 0.000002769 0.000001324 31 6 0.000001551 0.000002578 0.000001246 32 1 0.000006810 -0.000006930 -0.000001927 33 1 0.000007134 0.000000882 0.000001192 34 1 -0.000001358 -0.000001219 -0.000000639 35 1 -0.000000122 0.000004884 0.000001916 36 1 0.000000156 0.000005062 0.000002015 37 1 0.000000192 0.000001688 0.000000685 38 1 -0.000000761 -0.000001675 -0.000000768 39 1 -0.000004562 -0.000005985 -0.000002877 40 1 -0.000003610 -0.000002581 -0.000001442 41 1 -0.000002405 -0.000002382 -0.000001219 42 1 -0.000000253 0.000001008 0.000000348 43 1 0.000002452 0.000004241 0.000001927 44 1 0.000004250 0.000002409 0.000001435 45 1 0.000003253 0.000000098 0.000000409 46 1 -0.000005252 0.000001810 0.000000098 47 1 -0.000005184 0.000005188 0.000001431 48 1 -0.000004415 0.000003577 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007642 RMS 0.000002881 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 0.000000025 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= 9.55D-12 DEPred=-7.90D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.89271037D-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= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 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D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.739449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103397 6.707353 2 9 0 -1.696995 11.031351 3.033327 3 9 0 2.321667 9.168294 -0.073686 4 8 0 1.177102 8.315074 4.493225 5 7 0 1.079513 11.286942 4.980476 6 7 0 2.365789 11.070331 5.323349 7 7 0 2.157542 13.025841 4.211449 8 7 0 -0.480710 7.326361 6.511799 9 7 0 3.577548 4.015341 12.028175 10 6 0 2.968097 12.140432 4.841970 11 6 0 0.976259 12.449061 4.316293 12 6 0 0.046944 10.313915 5.241101 13 6 0 0.063435 9.133609 4.239869 14 6 0 -1.258356 8.319589 4.396131 15 6 0 -1.263092 7.089973 3.487262 16 6 0 -1.428190 7.895642 5.824561 17 6 0 -2.170592 7.374854 8.072478 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820987 4.525324 11.312755 20 6 0 0.069019 6.385151 8.712403 21 6 0 -0.209796 6.269714 10.078390 22 6 0 0.686036 5.658888 10.933818 23 6 0 1.889907 5.153193 10.432341 24 6 0 2.181804 5.265583 9.070276 25 6 0 1.276026 5.876153 8.223193 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221564 9.170867 1.995440 28 6 0 1.318242 9.627100 0.694052 29 6 0 0.425100 10.532921 0.153630 30 6 0 -0.603146 11.000373 0.960315 31 6 0 -0.697120 10.542557 2.259211 32 1 0 4.028958 12.289669 4.956883 33 1 0 0.036023 12.825312 3.949089 34 1 0 0.990442 7.853032 5.328553 35 1 0 -2.085187 8.975610 4.125584 36 1 0 -2.727390 7.232306 8.982241 37 1 0 -1.128360 6.670680 10.482275 38 1 0 0.463832 5.576356 11.987634 39 1 0 3.111391 4.873713 8.683875 40 1 0 1.495486 5.957913 7.169253 41 1 0 1.937454 8.463520 2.382122 42 1 0 0.535739 10.864246 -0.867925 43 1 0 -1.327369 11.713828 0.596303 44 1 0 -0.907517 10.831619 5.209942 45 1 0 0.199426 9.921292 6.243553 46 1 0 -0.412952 6.452165 3.721823 47 1 0 -2.178849 6.518886 3.627761 48 1 0 -1.198196 7.387812 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850268 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646712 4.215435 4.784839 0.000000 5 N 5.382849 3.400840 5.619268 3.013127 0.000000 6 N 6.202830 4.663896 5.722558 3.113442 1.348698 7 N 7.487724 4.497046 5.768014 4.819957 2.185708 8 N 2.551088 5.225521 7.390172 2.792944 4.523876 9 N 9.328286 12.567915 13.213068 9.001406 10.430073 10 C 7.365020 5.124874 5.780583 4.238236 2.077108 11 C 6.296686 3.286669 5.643179 4.142643 1.342506 12 C 3.966947 2.903499 5.893536 2.414941 1.442534 13 C 3.993463 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752908 3.991089 5.463539 2.909877 5.033095 16 C 1.731084 4.206651 7.104251 2.955660 4.301392 17 C 1.711817 6.243981 9.474006 4.990202 5.952150 18 C 2.538354 6.275260 8.760108 4.096685 5.467549 19 C 8.171469 11.458162 12.306808 7.973114 9.426026 20 C 3.975386 7.547045 9.487659 4.770107 6.243071 21 C 4.688070 8.632373 10.857012 6.107459 7.267987 22 C 6.059507 9.846824 11.668605 6.984103 8.201956 23 C 6.748948 10.107621 11.255400 6.765994 8.246359 24 C 6.284007 9.205102 9.942974 5.590905 7.361947 25 C 4.971933 7.896178 8.987199 4.457666 6.311138 26 C 5.204328 2.363643 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741325 3.611699 2.347519 4.931170 4.929022 30 C 6.834387 2.344107 3.602805 4.781377 4.367512 31 C 5.531731 1.355701 4.055130 3.669497 3.334040 32 H 8.284736 6.170086 6.161529 4.913803 3.115324 33 H 6.208105 2.657116 5.897514 4.684057 2.125844 34 H 4.137669 4.753113 5.717189 0.972675 3.452656 35 H 2.845103 2.360040 6.090267 3.348731 4.011038 36 H 2.442263 7.133305 10.547551 6.047207 6.851767 37 H 4.410327 8.650180 11.382840 6.624795 7.513612 38 H 6.752838 10.705408 12.721203 8.010961 9.060360 39 H 7.106810 9.641875 9.785803 5.757255 7.679400 40 H 4.915330 7.282691 7.965506 3.580322 5.776013 41 H 6.501105 4.497448 2.583663 2.248761 3.931822 42 H 8.765271 4.498088 2.587781 5.970893 5.888817 43 H 7.270612 2.557633 4.499343 5.745425 5.019591 44 H 3.696779 2.323967 6.411786 3.345492 2.051405 45 H 3.625330 3.890269 6.706595 2.568936 2.057891 46 H 4.223598 4.805386 5.409379 2.567832 5.214089 47 H 3.538152 4.576885 6.401149 3.903553 5.931368 48 H 4.648451 3.724714 4.678644 3.272333 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688503 0.000000 9 N 9.807952 12.012774 7.606754 0.000000 10 C 1.318946 1.355915 6.152876 10.864165 0.000000 11 C 2.201330 1.318749 5.760648 11.720387 2.083028 12 C 2.440485 3.587388 3.289160 9.909670 3.468228 13 C 3.197758 4.419906 2.953626 9.960088 4.223811 14 C 4.643354 5.818185 2.463187 10.008027 5.714938 15 C 5.690628 6.889102 3.133022 10.287485 6.726465 16 C 4.972338 6.463633 1.301575 8.865606 6.189594 17 C 6.464751 8.097774 2.300819 7.744352 7.717062 18 C 5.742086 7.617917 1.376355 6.843682 7.046265 19 C 8.883541 11.096283 6.464997 1.159436 9.994127 20 C 6.221877 8.289710 2.455756 5.377742 7.517192 21 C 7.231181 9.255839 3.729674 4.819526 8.484365 22 C 7.973872 10.081050 4.867854 3.501386 9.183073 23 C 7.832035 10.037416 5.070811 2.586411 9.013116 24 C 6.911469 9.155894 4.228662 3.501481 8.109277 25 C 6.047823 8.245556 2.849226 4.820530 7.316896 26 C 3.619702 4.165590 4.409661 11.309557 4.257375 27 C 3.999024 4.543960 5.166957 11.523275 4.468940 28 C 4.960913 4.962655 6.509671 12.847515 5.122898 29 C 5.548070 5.067732 7.178359 13.907609 5.570589 30 C 5.277834 4.721630 6.658253 13.739228 5.396365 31 C 4.364504 4.257585 5.336222 12.502399 4.760006 32 H 2.094568 2.144718 6.883989 10.893643 1.077452 33 H 3.224338 2.147066 6.088757 12.467141 3.140598 34 H 3.498945 5.419225 1.960036 8.142845 4.746544 35 H 5.062971 5.866216 3.314875 10.914292 6.005413 36 H 7.352442 8.954779 3.340584 7.705765 8.583130 37 H 7.627615 9.513595 4.076033 5.620160 8.860710 38 H 8.843862 10.901034 5.825757 3.483337 10.020926 39 H 7.088521 9.347171 4.861746 3.484027 8.221069 40 H 5.504690 7.690419 2.492036 5.631846 6.768189 41 H 3.953448 4.920330 4.918829 10.748141 4.542329 42 H 6.459368 5.753502 8.246826 14.915411 6.336239 43 H 6.033114 5.189920 7.413488 14.629170 6.054643 44 H 3.283957 3.899512 3.763487 10.633238 4.107162 45 H 2.619197 4.195461 2.695962 8.930499 3.815044 46 H 5.622610 7.075337 2.924513 9.531929 6.711378 47 H 6.651646 7.841266 3.442872 10.486695 7.717975 48 H 5.879064 6.795458 4.132725 11.228105 6.760460 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696000 2.528858 1.560185 0.000000 15 C 5.867011 3.896916 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503749 1.499663 2.477767 17 C 7.054018 4.644592 4.772105 3.903873 4.682832 18 C 6.703062 4.263564 4.238174 3.656467 4.325930 19 C 10.730290 8.835614 8.880659 8.881283 9.192142 20 C 7.544527 5.242673 5.249535 4.912656 5.438143 21 C 8.531871 6.310376 6.508831 6.131031 6.724971 22 C 9.485900 7.381377 7.567712 7.321293 7.829323 23 C 9.564020 7.548412 7.584617 7.508226 7.869348 24 C 8.698048 6.686244 6.540790 6.558146 6.809240 25 C 7.652245 5.486095 5.286612 5.199988 5.509040 26 C 3.290239 2.527701 1.516850 2.516212 3.004203 27 C 4.024064 3.636015 2.525889 3.554996 3.567797 28 C 4.604460 4.771118 3.793533 4.696150 4.571906 29 C 4.615532 5.106205 4.334308 5.072640 5.081042 30 C 3.981935 4.383944 3.832050 4.406896 4.702363 31 C 3.265967 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118613 6.635636 7.563228 33 H 1.077240 2.824275 3.703239 4.709225 5.898737 34 H 4.706204 2.637002 1.919493 2.478745 3.008493 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918499 5.584745 5.821834 4.936867 5.688517 37 H 8.708527 6.490332 6.815719 6.306897 7.008863 38 H 10.312426 8.254331 8.534766 8.253617 8.805091 39 H 9.001136 7.130169 6.869202 7.025204 7.145117 40 H 7.109429 4.979036 4.551605 4.566330 4.737971 41 H 4.533151 3.895093 2.722534 3.780231 3.653965 42 H 5.438917 6.153210 5.413662 6.115909 6.037267 43 H 4.436846 5.042087 4.676263 5.095519 5.453606 44 H 2.638814 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846674 4.213368 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686072 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191982 5.722556 10.257515 6.734459 27 C 4.827999 7.187682 6.529848 10.533356 7.362484 28 C 6.071488 8.466743 7.874492 11.876161 8.738693 29 C 6.522990 8.911742 8.507681 12.897968 9.517531 30 C 5.829317 8.135362 7.910536 12.681639 9.046931 31 C 4.500261 6.782296 6.560241 11.425885 7.714577 32 H 7.059802 8.502750 7.734134 10.106501 8.040422 33 H 5.473843 7.181850 7.017163 11.439816 8.010363 34 H 2.469336 4.213064 3.202408 7.087680 3.801860 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598753 2.934347 37 H 4.825425 2.718314 2.721996 4.570514 2.155850 38 H 6.851445 5.050073 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032824 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800317 6.919764 42 H 7.580172 9.971504 9.579682 13.920247 10.585973 43 H 6.474828 8.685097 8.601757 13.554549 9.808965 44 H 3.044474 4.662477 4.599491 9.534958 5.743861 45 H 2.632099 3.930178 3.455487 7.854035 4.314687 46 H 2.745149 4.782138 4.140272 8.473094 5.014248 47 H 2.699051 4.526395 4.395801 9.382525 5.560970 48 H 3.427901 5.713551 5.374892 10.150503 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015440 9.053645 8.998999 7.884241 6.673710 27 C 8.706295 9.618491 9.368547 8.137973 7.045780 28 C 10.083290 10.999963 10.732050 9.483126 8.411857 29 C 10.820300 11.833712 11.693547 10.504163 9.355609 30 C 10.279745 11.387019 11.407195 10.315775 9.085060 31 C 8.923802 10.050480 10.126105 9.084342 7.825453 32 H 8.968653 9.532373 9.245836 8.346842 7.705881 33 H 8.978008 10.028288 10.214247 9.379788 8.252053 34 H 5.148633 6.027099 5.843528 4.702629 3.516895 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909709 4.235065 5.267346 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285892 9.086446 8.704398 7.417406 6.422621 42 H 11.894847 12.899592 12.733653 11.524860 10.396034 43 H 10.990784 12.148263 12.253181 11.211707 9.951159 44 H 6.708173 7.877773 8.206312 7.444920 6.197111 45 H 5.311070 6.356371 6.567986 5.796189 4.630463 46 H 6.362429 7.338251 7.212595 6.061904 4.842186 47 H 6.749064 7.894658 8.045010 7.085691 5.785089 48 H 7.780553 8.868226 8.852723 7.736819 6.467276 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137099 5.136003 5.710427 6.256612 6.252298 33 H 3.395681 4.310130 4.740033 4.451062 3.559735 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234973 8.256370 9.528707 9.938643 9.113837 37 H 8.326480 9.154204 10.513590 11.136025 10.473290 38 H 10.034385 10.646061 12.028447 12.830148 12.335322 39 H 8.099966 8.171422 9.468227 10.583377 10.535042 40 H 5.844651 6.096429 7.444634 8.443660 8.269315 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611562 4.716422 5.485153 5.324311 47 H 3.995879 4.610888 5.522435 5.912919 5.448104 48 H 2.664136 3.038783 3.795158 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715386 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390220 5.247609 0.000000 35 H 2.804533 7.004057 4.398964 3.488095 0.000000 36 H 7.763949 9.350330 8.015658 5.249477 5.199870 37 H 9.099241 9.418117 9.050845 5.696326 6.829037 38 H 10.984225 10.354234 10.832755 7.057190 8.936681 39 H 9.376399 8.350377 9.752128 4.963159 8.037910 40 H 7.066470 7.169673 7.724031 2.689744 5.584947 41 H 3.358345 5.063911 5.009596 3.154518 4.414016 42 H 3.376744 6.939942 5.224857 6.904383 5.947380 43 H 2.129402 6.930836 3.786213 6.532395 4.530778 44 H 2.972312 5.153517 2.540635 3.533879 2.451021 45 H 4.130950 4.682953 3.704672 2.395961 3.255697 46 H 4.353308 7.438574 6.392982 2.552160 3.054041 47 H 4.500931 8.579357 6.691780 3.836280 2.508405 48 H 3.199534 7.594372 5.775822 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263277 0.000000 38 H 4.685985 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844544 10.137709 7.346899 5.421257 42 H 10.993852 12.214019 13.900805 11.565351 9.465171 43 H 9.610830 11.099792 13.062902 11.484711 9.181652 44 H 5.522430 6.720095 8.685361 7.982260 5.776360 45 H 4.826729 5.504204 7.207139 6.317655 4.271425 46 H 5.799762 6.801710 8.358195 6.287643 3.971296 47 H 5.429578 6.936204 8.818141 7.500501 5.133964 48 H 6.718147 8.072200 9.856835 7.990653 5.625358 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436790 6.187902 4.651742 4.332317 47 H 4.719870 6.816329 6.074717 4.766471 4.906621 48 H 3.315579 5.103890 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840759523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442228729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000000 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000126 0.000005909 0.000002332 2 9 0.000002949 0.000004415 0.000002064 3 9 -0.000002902 -0.000002564 -0.000001327 4 8 -0.000001127 -0.000001387 -0.000000655 5 7 0.000004896 -0.000001344 0.000000025 6 7 0.000004764 -0.000003824 -0.000000905 7 7 0.000007632 -0.000003214 -0.000000407 8 7 -0.000001457 0.000001279 0.000000365 9 7 -0.000003722 -0.000007610 -0.000003429 10 6 0.000006413 -0.000004880 -0.000001161 11 6 0.000006684 -0.000000935 0.000000396 12 6 0.000003277 0.000000589 0.000000619 13 6 0.000000279 0.000000755 0.000000344 14 6 -0.000001190 0.000003263 0.000001147 15 6 -0.000004207 0.000003481 0.000000866 16 6 -0.000000952 0.000003286 0.000001187 17 6 -0.000000232 0.000004219 0.000001633 18 6 -0.000001109 0.000001793 0.000000552 19 6 -0.000003132 -0.000006099 -0.000002611 20 6 -0.000001660 -0.000000205 -0.000000263 21 6 -0.000000871 0.000000060 -0.000000128 22 6 -0.000001460 -0.000001815 -0.000000858 23 6 -0.000002739 -0.000004045 -0.000001921 24 6 -0.000003515 -0.000004320 -0.000002194 25 6 -0.000003021 -0.000002393 -0.000001300 26 6 0.000000135 0.000000842 0.000000343 27 6 -0.000001337 -0.000000933 -0.000000531 28 6 -0.000001427 -0.000000846 -0.000000500 29 6 -0.000000136 0.000001002 0.000000376 30 6 0.000001350 0.000002777 0.000001240 31 6 0.000001464 0.000002667 0.000001189 32 1 0.000006793 -0.000006930 -0.000001920 33 1 0.000007054 0.000000893 0.000001144 34 1 -0.000001389 -0.000001211 -0.000000651 35 1 -0.000000129 0.000004903 0.000001896 36 1 0.000000168 0.000005069 0.000001994 37 1 0.000000237 0.000001709 0.000000685 38 1 -0.000000739 -0.000001661 -0.000000714 39 1 -0.000004549 -0.000006031 -0.000002871 40 1 -0.000003627 -0.000002609 -0.000001418 41 1 -0.000002402 -0.000002374 -0.000001207 42 1 -0.000000252 0.000001002 0.000000361 43 1 0.000002458 0.000004225 0.000001936 44 1 0.000004191 0.000002431 0.000001438 45 1 0.000003245 0.000000082 0.000000409 46 1 -0.000005235 0.000001801 0.000000106 47 1 -0.000005182 0.000005197 0.000001436 48 1 -0.000004411 0.000003581 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007632 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000042 Search for a local minimum. Step number 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= 3.91D-11 DEPred=-1.74D-12 R=-2.25D+01 Trust test=-2.25D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.78566024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 -0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 -0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 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-3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00002 -0.00002 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00002 -0.00002 2.79844 D16 0.75156 -0.00000 0.00000 -0.00002 -0.00002 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70919 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 -0.00000 0.00000 -0.00001 -0.00001 -2.47633 D20 -0.00290 -0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 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3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.550413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103438 6.707367 2 9 0 -1.697010 11.031331 3.033305 3 9 0 2.321697 9.168303 -0.073667 4 8 0 1.177108 8.315096 4.493241 5 7 0 1.079486 11.286961 4.980481 6 7 0 2.365756 11.070370 5.323386 7 7 0 2.157513 13.025861 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577536 4.015282 12.028147 10 6 0 2.968063 12.140471 4.842005 11 6 0 0.976233 12.449070 4.316279 12 6 0 0.046922 10.313927 5.241098 13 6 0 0.063433 9.133616 4.239871 14 6 0 -1.258350 8.319583 4.396129 15 6 0 -1.263067 7.089961 3.487268 16 6 0 -1.428186 7.895644 5.824562 17 6 0 -2.170574 7.374895 8.072492 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820980 4.525278 11.312733 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209758 6.269771 10.078399 22 6 0 0.686070 5.658931 10.933821 23 6 0 1.889903 5.153163 10.432325 24 6 0 2.181767 5.265497 9.070248 25 6 0 1.275993 5.876082 8.223172 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995451 28 6 0 1.318261 9.627102 0.694061 29 6 0 0.425112 10.532909 0.153626 30 6 0 -0.603146 11.000353 0.960302 31 6 0 -0.697123 10.542544 2.259199 32 1 0 4.028920 12.289722 4.956939 33 1 0 0.036001 12.825303 3.949048 34 1 0 0.990443 7.853047 5.328564 35 1 0 -2.085186 8.975594 4.125573 36 1 0 -2.727365 7.232364 8.982262 37 1 0 -1.128291 6.670795 10.482297 38 1 0 0.463893 5.576443 11.987647 39 1 0 3.111324 4.873571 8.683834 40 1 0 1.495425 5.957798 7.169223 41 1 0 1.937474 8.463539 2.382142 42 1 0 0.535754 10.864229 -0.867930 43 1 0 -1.327375 11.713797 0.596280 44 1 0 -0.907543 10.831622 5.209926 45 1 0 0.199397 9.921310 6.243553 46 1 0 -0.412922 6.452164 3.721840 47 1 0 -2.178819 6.518866 3.627764 48 1 0 -1.198164 7.387794 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382806 3.400849 5.619271 3.013124 0.000000 6 N 6.202782 4.663911 5.722585 3.113448 1.348698 7 N 7.487682 4.497057 5.768011 4.819949 2.185708 8 N 2.551088 5.225530 7.390168 2.792945 4.523888 9 N 9.328285 12.567934 13.213049 9.001403 10.430108 10 C 7.364973 5.124889 5.780605 4.238236 2.077108 11 C 6.296648 3.286675 5.643166 4.142632 1.342506 12 C 3.966908 2.903501 5.893537 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066479 5.789312 2.437398 3.822601 15 C 3.752932 3.991088 5.463542 2.909878 5.033096 16 C 1.731084 4.206651 7.104251 2.955658 4.301386 17 C 1.711817 6.243973 9.474002 4.990190 5.952116 18 C 2.538353 6.275262 8.760101 4.096677 5.467542 19 C 8.171468 11.458180 12.306789 7.973111 9.426058 20 C 3.975386 7.547053 9.487648 4.770100 6.243077 21 C 4.688072 8.632365 10.856989 6.107434 7.267952 22 C 6.059509 9.846822 11.668580 6.984082 8.201936 23 C 6.748946 10.107636 11.255384 6.765990 8.246384 24 C 6.284004 9.205131 9.942971 5.590921 7.362014 25 C 4.971929 7.896206 8.987199 4.457685 6.311202 26 C 5.204317 2.363644 3.615496 2.349790 2.869537 27 C 6.352250 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602776 29 C 7.741320 3.611699 2.347519 4.931171 4.929029 30 C 6.834379 2.344107 3.602805 4.781377 4.367521 31 C 5.531719 1.355701 4.055129 3.669497 3.334048 32 H 8.284687 6.170104 6.161563 4.913806 3.115323 33 H 6.208073 2.657112 5.897482 4.684040 2.125843 34 H 4.137656 4.753116 5.717187 0.972676 3.452660 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133294 10.547547 6.047192 6.851725 37 H 4.410330 8.650156 11.382808 6.624755 7.513537 38 H 6.752841 10.705398 12.721170 8.010931 9.060317 39 H 7.106807 9.641917 9.785809 5.757288 7.679503 40 H 4.915323 7.282733 7.965520 3.580371 5.776121 41 H 6.501102 4.497448 2.583664 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888825 43 H 7.270603 2.557632 4.499343 5.745425 5.019601 44 H 3.696740 2.323967 6.411784 3.345492 2.051406 45 H 3.625280 3.890270 6.706597 2.568936 2.057890 46 H 4.223620 4.805386 5.409383 2.567835 5.214089 47 H 3.538191 4.576884 6.401152 3.903555 5.931368 48 H 4.648473 3.724714 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688513 0.000000 9 N 9.807981 12.012815 7.606751 0.000000 10 C 1.318946 1.355915 6.152884 10.864197 0.000000 11 C 2.201330 1.318749 5.760661 11.720429 2.083028 12 C 2.440485 3.587388 3.289175 9.909702 3.468227 13 C 3.197767 4.419904 2.953631 9.960095 4.223815 14 C 4.643359 5.818185 2.463185 10.008022 5.714942 15 C 5.690636 6.889101 3.133007 10.287453 6.726472 16 C 4.972329 6.463628 1.301575 8.865604 6.189586 17 C 6.464705 8.097739 2.300820 7.744351 7.717017 18 C 5.742067 7.617908 1.376355 6.843681 7.046248 19 C 8.883565 11.096319 6.464995 1.159436 9.994154 20 C 6.221871 8.289715 2.455755 5.377741 7.517188 21 C 7.231126 9.255798 3.729670 4.819526 8.484309 22 C 7.973832 10.081024 4.867851 3.501386 9.183032 23 C 7.832051 10.037442 5.070809 2.586412 9.013134 24 C 6.911540 9.155968 4.228662 3.501482 8.109351 25 C 6.047889 8.245624 2.849227 4.820530 7.316964 26 C 3.619722 4.165591 4.409663 11.309559 4.257390 27 C 3.999047 4.543957 5.166955 11.523266 4.468956 28 C 4.960940 4.962656 6.509669 12.847504 5.122920 29 C 5.548097 5.067739 7.178359 13.907605 5.570615 30 C 5.277859 4.721642 6.658255 13.739233 5.396390 31 C 4.364525 4.257594 5.336226 12.502408 4.760026 32 H 2.094568 2.144718 6.883994 10.893671 1.077452 33 H 3.224338 2.147066 6.088771 12.467188 3.140598 34 H 3.498954 5.419225 1.960035 8.142844 4.746549 35 H 5.062976 5.866219 3.314876 10.914293 6.005418 36 H 7.352384 8.954735 3.340584 7.705764 8.583074 37 H 7.627514 9.513509 4.076027 5.620161 8.860607 38 H 8.843793 10.900981 5.825753 3.483337 10.020855 39 H 7.088639 9.347288 4.861747 3.484027 8.221193 40 H 5.504814 7.690532 2.492038 5.631847 6.768312 41 H 3.953468 4.920322 4.918826 10.748125 4.542341 42 H 6.459396 5.753510 8.246825 14.915405 6.336266 43 H 6.033138 5.189935 7.413491 14.629179 6.054669 44 H 3.283956 3.899513 3.763506 10.633276 4.107162 45 H 2.619191 4.195461 2.695980 8.930538 3.815040 46 H 5.622618 7.075334 2.924492 9.531888 6.711384 47 H 6.651653 7.841266 3.442855 10.486658 7.717980 48 H 5.879077 6.795459 4.132712 11.228072 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053990 4.644566 4.772092 3.903874 4.682845 18 C 6.703059 4.263561 4.238170 3.656465 4.325925 19 C 10.730327 8.835643 8.880665 8.881277 9.192112 20 C 7.544537 5.242683 5.249535 4.912653 5.438128 21 C 8.531843 6.310354 6.508814 6.131025 6.724967 22 C 9.485886 7.381368 7.567699 7.321287 7.829312 23 C 9.564051 7.548437 7.584621 7.508221 7.869322 24 C 8.698118 6.686299 6.540812 6.558143 6.809201 25 C 7.652309 5.486151 5.286635 5.199986 5.509003 26 C 3.290232 2.527702 1.516850 2.516212 3.004204 27 C 4.024052 3.636016 2.525889 3.554997 3.567799 28 C 4.604449 4.771119 3.793533 4.696151 4.571908 29 C 4.615527 5.106207 4.334308 5.072641 5.081043 30 C 3.981935 4.383946 3.832051 4.406896 4.702363 31 C 3.265967 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563238 33 H 1.077241 2.824273 3.703226 4.709218 5.898725 34 H 4.706203 2.637008 1.919494 2.478742 3.008484 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918464 5.584713 5.821820 4.936868 5.688533 37 H 8.708458 6.490277 6.815685 6.306889 7.008872 38 H 10.312389 8.254304 8.534745 8.253610 8.805087 39 H 9.001241 7.130250 6.869238 7.025202 7.145067 40 H 7.109533 4.979125 4.551650 4.566328 4.737917 41 H 4.533136 3.895093 2.722534 3.780233 3.653968 42 H 5.438912 6.153211 5.413663 6.115910 6.037268 43 H 4.436849 5.042089 4.676264 5.095519 5.453605 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187675 6.529842 10.533347 7.362477 28 C 6.071487 8.466738 7.874487 11.876151 8.738686 29 C 6.522989 8.911737 8.507678 12.897964 9.517527 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500261 6.782288 6.560240 11.425892 7.714579 32 H 7.059794 8.502700 7.734113 10.106523 8.040413 33 H 5.473840 7.181831 7.017167 11.439859 8.010380 34 H 2.469331 4.213051 3.202399 7.087678 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847724 7.102203 6.268087 9.800302 6.919753 42 H 7.580172 9.971500 9.579679 13.920240 10.585969 43 H 6.474828 8.685091 8.601756 13.554557 9.808967 44 H 3.044473 4.662455 4.599495 9.534994 5.743878 45 H 2.632090 3.930140 3.455481 7.854071 4.314700 46 H 2.745148 4.782148 4.140263 8.473055 5.014226 47 H 2.699054 4.526418 4.395799 9.382490 5.560954 48 H 3.427902 5.713562 5.374887 10.150472 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999000 7.884257 6.673727 27 C 8.706273 9.618471 9.368539 8.137979 7.045789 28 C 10.083270 10.999942 10.732040 9.483130 8.411864 29 C 10.820283 11.833695 11.693542 10.504171 9.355619 30 C 10.279731 11.387008 11.407197 10.315791 9.085076 31 C 8.923789 10.050471 10.126111 9.084362 7.825473 32 H 8.968587 9.532321 9.245848 8.346917 7.705949 33 H 8.977992 10.028286 10.214282 9.379854 8.252114 34 H 5.148610 6.027080 5.843525 4.702645 3.516914 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909716 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285868 9.086421 8.704384 7.417406 6.422626 42 H 11.894829 12.899575 12.733647 11.524867 10.396043 43 H 10.990773 12.148256 12.253187 11.211726 9.951177 44 H 6.708161 7.877773 8.206342 7.444977 6.197166 45 H 5.311044 6.356362 6.568017 5.796257 4.630531 46 H 6.362420 7.338233 7.212560 6.061853 4.842137 47 H 6.749070 7.894653 8.044980 7.085639 5.785039 48 H 7.780548 8.868214 8.852696 7.736780 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137118 5.136028 5.710460 6.256648 6.252329 33 H 3.395659 4.310102 4.740003 4.451034 3.559713 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234963 8.256363 9.528701 9.938638 9.113830 37 H 8.326448 9.154171 10.513559 11.135996 10.473263 38 H 10.034363 10.646033 12.028419 12.830124 12.335303 39 H 8.099995 8.171440 9.468242 10.583397 10.535070 40 H 5.844687 6.096456 7.444656 8.443684 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360041 3.611566 4.716426 5.485156 5.324313 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715410 0.000000 33 H 2.933266 4.152841 0.000000 34 H 4.416138 5.390225 5.247605 0.000000 35 H 2.804533 7.004063 4.398960 3.488093 0.000000 36 H 7.763939 9.350266 8.015635 5.249463 5.199873 37 H 9.099213 9.418000 9.050794 5.696290 6.829032 38 H 10.984207 10.354148 10.832734 7.057164 8.936679 39 H 9.376431 8.350510 9.752223 4.963190 8.037914 40 H 7.066505 7.169801 7.724122 2.689795 5.584950 41 H 3.358345 5.063931 5.009568 3.154515 4.414017 42 H 3.376745 6.939981 5.224829 6.904382 5.947381 43 H 2.129402 6.930868 3.786198 6.532395 4.530778 44 H 2.972311 5.153516 2.540640 3.533885 2.451021 45 H 4.130951 4.682948 3.704676 2.395970 3.255692 46 H 4.353309 7.438583 6.392969 2.552150 3.054041 47 H 4.500931 8.579365 6.691771 3.836272 2.508405 48 H 3.199533 7.594387 5.775807 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685994 2.449232 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942338 2.465913 0.000000 41 H 8.175457 8.844509 10.137676 7.346912 5.421281 42 H 10.993847 12.213991 13.900780 11.565368 9.465192 43 H 9.610823 11.099767 13.062886 11.484741 9.181683 44 H 5.522403 6.720052 8.685346 7.982337 5.776440 45 H 4.826686 5.504139 7.207110 6.317750 4.271531 46 H 5.799776 6.801715 8.358185 6.287579 3.971226 47 H 5.429607 6.936232 8.818148 7.500430 5.133887 48 H 6.718162 8.072205 9.856828 7.990604 5.625309 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371170 6.436793 6.187903 4.651743 4.332314 47 H 4.719872 6.816330 6.074715 4.766471 4.906616 48 H 3.315581 5.103891 4.705188 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840929639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442398841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 0.000018 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2320 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000102 0.000005911 0.000002320 2 9 0.000002989 0.000004355 0.000002068 3 9 -0.000002853 -0.000002600 -0.000001369 4 8 -0.000001023 -0.000001403 -0.000000748 5 7 0.000004888 -0.000001237 0.000000140 6 7 0.000004732 -0.000003882 -0.000001091 7 7 0.000007751 -0.000003149 -0.000000272 8 7 -0.000001581 0.000001348 0.000000320 9 7 -0.000003700 -0.000007602 -0.000003411 10 6 0.000006453 -0.000004837 -0.000001176 11 6 0.000006553 -0.000001167 0.000000307 12 6 0.000003252 0.000000624 0.000000601 13 6 0.000000115 0.000000766 0.000000298 14 6 -0.000001158 0.000003328 0.000001109 15 6 -0.000004218 0.000003472 0.000000884 16 6 -0.000000830 0.000003247 0.000001186 17 6 -0.000000261 0.000004140 0.000001553 18 6 -0.000001060 0.000001846 0.000000659 19 6 -0.000003254 -0.000006038 -0.000002715 20 6 -0.000001639 -0.000000215 -0.000000293 21 6 -0.000000847 0.000000015 -0.000000103 22 6 -0.000001394 -0.000001883 -0.000000892 23 6 -0.000002705 -0.000004055 -0.000001918 24 6 -0.000003487 -0.000004304 -0.000002051 25 6 -0.000003033 -0.000002366 -0.000001275 26 6 0.000000150 0.000000856 0.000000383 27 6 -0.000001345 -0.000000938 -0.000000499 28 6 -0.000001503 -0.000000792 -0.000000433 29 6 -0.000000101 0.000000963 0.000000345 30 6 0.000001371 0.000002772 0.000001259 31 6 0.000001431 0.000002733 0.000001256 32 1 0.000006801 -0.000006931 -0.000001934 33 1 0.000007086 0.000000947 0.000001181 34 1 -0.000001367 -0.000001262 -0.000000574 35 1 -0.000000150 0.000004910 0.000001904 36 1 0.000000157 0.000005080 0.000001988 37 1 0.000000208 0.000001649 0.000000690 38 1 -0.000000754 -0.000001689 -0.000000743 39 1 -0.000004552 -0.000005984 -0.000002865 40 1 -0.000003596 -0.000002577 -0.000001426 41 1 -0.000002408 -0.000002390 -0.000001220 42 1 -0.000000262 0.000001006 0.000000363 43 1 0.000002459 0.000004231 0.000001937 44 1 0.000004189 0.000002434 0.000001407 45 1 0.000003236 0.000000086 0.000000413 46 1 -0.000005233 0.000001806 0.000000107 47 1 -0.000005189 0.000005184 0.000001431 48 1 -0.000004421 0.000003589 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007751 RMS 0.000002881 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 0.000000037 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= -5.46D-11 DEPred=-2.55D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.59979097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.798524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103403 6.707355 2 9 0 -1.696999 11.031346 3.033323 3 9 0 2.321673 9.168298 -0.073681 4 8 0 1.177102 8.315077 4.493227 5 7 0 1.079509 11.286944 4.980478 6 7 0 2.365783 11.070334 5.323356 7 7 0 2.157540 13.025843 4.211452 8 7 0 -0.480711 7.326358 6.511798 9 7 0 3.577548 4.015335 12.028170 10 6 0 2.968092 12.140435 4.841978 11 6 0 0.976256 12.449062 4.316292 12 6 0 0.046940 10.313916 5.241100 13 6 0 0.063433 9.133609 4.239869 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263089 7.089970 3.487262 16 6 0 -1.428190 7.895641 5.824561 17 6 0 -2.170590 7.374861 8.072479 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820988 4.525319 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209790 6.269724 10.078392 22 6 0 0.686043 5.658898 10.933818 23 6 0 1.889907 5.153190 10.432338 24 6 0 2.181798 5.265570 9.070271 25 6 0 1.276020 5.876142 8.223189 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221567 9.170869 1.995442 28 6 0 1.318246 9.627102 0.694054 29 6 0 0.425102 10.532920 0.153630 30 6 0 -0.603147 11.000370 0.960313 31 6 0 -0.697121 10.542555 2.259209 32 1 0 4.028952 12.289674 4.956895 33 1 0 0.036021 12.825311 3.949084 34 1 0 0.990441 7.853034 5.328554 35 1 0 -2.085188 8.975607 4.125582 36 1 0 -2.727387 7.232316 8.982244 37 1 0 -1.128348 6.670701 10.482279 38 1 0 0.463844 5.576373 11.987637 39 1 0 3.111380 4.873690 8.683867 40 1 0 1.495475 5.957893 7.169247 41 1 0 1.937458 8.463524 2.382126 42 1 0 0.535742 10.864245 -0.867925 43 1 0 -1.327370 11.713823 0.596299 44 1 0 -0.907522 10.831620 5.209938 45 1 0 0.199418 9.921294 6.243553 46 1 0 -0.412948 6.452165 3.721825 47 1 0 -2.178845 6.518882 3.627761 48 1 0 -1.198192 7.387809 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382841 3.400843 5.619267 3.013126 0.000000 6 N 6.202821 4.663900 5.722561 3.113441 1.348698 7 N 7.487717 4.497051 5.768012 4.819955 2.185708 8 N 2.551088 5.225522 7.390172 2.792944 4.523877 9 N 9.328286 12.567917 13.213064 9.001405 10.430075 10 C 7.365012 5.124879 5.780585 4.238235 2.077108 11 C 6.296681 3.286673 5.643175 4.142641 1.342506 12 C 3.966940 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752912 3.991088 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243979 9.474005 4.990200 5.952143 18 C 2.538354 6.275260 8.760107 4.096683 5.467547 19 C 8.171469 11.458164 12.306803 7.973113 9.426028 20 C 3.975386 7.547046 9.487657 4.770105 6.243070 21 C 4.688071 8.632371 10.857008 6.107454 7.267978 22 C 6.059508 9.846823 11.668600 6.984099 8.201950 23 C 6.748948 10.107623 11.255396 6.765993 8.246360 24 C 6.284006 9.205106 9.942973 5.590907 7.361956 25 C 4.971932 7.896182 8.987199 4.457668 6.311147 26 C 5.204326 2.363643 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929022 30 C 6.834385 2.344107 3.602805 4.781377 4.367514 31 C 5.531729 1.355701 4.055130 3.669497 3.334042 32 H 8.284727 6.170092 6.161533 4.913803 3.115324 33 H 6.208101 2.657120 5.897507 4.684054 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133302 10.547550 6.047204 6.851758 37 H 4.410328 8.650176 11.382835 6.624787 7.513597 38 H 6.752839 10.705405 12.721197 8.010955 9.060349 39 H 7.106810 9.641882 9.785803 5.757260 7.679415 40 H 4.915329 7.282698 7.965508 3.580330 5.776030 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888818 43 H 7.270611 2.557633 4.499343 5.745425 5.019593 44 H 3.696774 2.323966 6.411784 3.345492 2.051405 45 H 3.625320 3.890269 6.706595 2.568937 2.057891 46 H 4.223602 4.805385 5.409381 2.567833 5.214089 47 H 3.538159 4.576884 6.401152 3.903553 5.931368 48 H 4.648455 3.724713 4.678647 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688503 0.000000 9 N 9.807951 12.012774 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864163 0.000000 11 C 2.201330 1.318749 5.760650 11.720389 2.083028 12 C 2.440485 3.587388 3.289163 9.909674 3.468228 13 C 3.197759 4.419906 2.953627 9.960089 4.223811 14 C 4.643354 5.818186 2.463187 10.008027 5.714939 15 C 5.690628 6.889103 3.133020 10.287481 6.726466 16 C 4.972335 6.463632 1.301575 8.865605 6.189592 17 C 6.464741 8.097767 2.300819 7.744352 7.717052 18 C 5.742080 7.617913 1.376355 6.843682 7.046259 19 C 8.883540 11.096283 6.464997 1.159436 9.994125 20 C 6.221872 8.289708 2.455755 5.377742 7.517187 21 C 7.231168 9.255828 3.729673 4.819526 8.484351 22 C 7.973861 10.081041 4.867853 3.501387 9.183060 23 C 7.832033 10.037415 5.070811 2.586412 9.013113 24 C 6.911476 9.155902 4.228662 3.501482 8.109284 25 C 6.047830 8.245564 2.849226 4.820530 7.316903 26 C 3.619705 4.165592 4.409661 11.309556 4.257378 27 C 3.999026 4.543959 5.166957 11.523272 4.468942 28 C 4.960916 4.962655 6.509670 12.847511 5.122901 29 C 5.548074 5.067734 7.178359 13.907607 5.570594 30 C 5.277839 4.721635 6.658253 13.739227 5.396371 31 C 4.364508 4.257589 5.336223 12.502400 4.760011 32 H 2.094568 2.144718 6.883987 10.893639 1.077452 33 H 3.224338 2.147066 6.088760 12.467145 3.140598 34 H 3.498945 5.419224 1.960036 8.142844 4.746543 35 H 5.062972 5.866218 3.314875 10.914292 6.005414 36 H 7.352430 8.954770 3.340584 7.705766 8.583118 37 H 7.627595 9.513577 4.076032 5.620160 8.860689 38 H 8.843846 10.901020 5.825756 3.483337 10.020908 39 H 7.088536 9.347186 4.861746 3.484027 8.221084 40 H 5.504707 7.690435 2.492036 5.631846 6.768206 41 H 3.953449 4.920328 4.918829 10.748137 4.542329 42 H 6.459372 5.753504 8.246826 14.915409 6.336244 43 H 6.033119 5.189925 7.413488 14.629170 6.054650 44 H 3.283957 3.899512 3.763491 10.633244 4.107162 45 H 2.619197 4.195461 2.695964 8.930504 3.815043 46 H 5.622609 7.075336 2.924510 9.531924 6.711378 47 H 6.651647 7.841267 3.442869 10.486690 7.717976 48 H 5.879066 6.795460 4.132723 11.228101 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892142 2.503748 1.499663 2.477767 17 C 7.054013 4.644587 4.772102 3.903873 4.682834 18 C 6.703060 4.263563 4.238173 3.656466 4.325930 19 C 10.730292 8.835618 8.880659 8.881282 9.192138 20 C 7.544526 5.242673 5.249535 4.912655 5.438141 21 C 8.531864 6.310371 6.508827 6.131030 6.724971 22 C 9.485895 7.381374 7.567709 7.321293 7.829322 23 C 9.564022 7.548415 7.584617 7.508225 7.869344 24 C 8.698057 6.686252 6.540793 6.558146 6.809234 25 C 7.652253 5.486104 5.286615 5.199988 5.509034 26 C 3.290238 2.527700 1.516850 2.516212 3.004204 27 C 4.024061 3.636014 2.525889 3.554997 3.567798 28 C 4.604457 4.771117 3.793533 4.696151 4.571907 29 C 4.615531 5.106205 4.334308 5.072640 5.081043 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824275 3.703238 4.709226 5.898737 34 H 4.706203 2.637003 1.919493 2.478745 3.008492 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918492 5.584739 5.821831 4.936867 5.688520 37 H 8.708513 6.490321 6.815713 6.306896 7.008866 38 H 10.312416 8.254325 8.534762 8.253616 8.805092 39 H 9.001151 7.130182 6.869207 7.025204 7.145109 40 H 7.109445 4.979050 4.551612 4.566330 4.737963 41 H 4.533147 3.895092 2.722534 3.780232 3.653967 42 H 5.438916 6.153209 5.413662 6.115909 6.037268 43 H 4.436848 5.042087 4.676263 5.095519 5.453606 44 H 2.638815 1.086272 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846672 4.213367 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827999 7.187681 6.529847 10.533353 7.362483 28 C 6.071488 8.466742 7.874491 11.876158 8.738691 29 C 6.522990 8.911742 8.507680 12.897966 9.517530 30 C 5.829318 8.135361 7.910535 12.681638 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714577 32 H 7.059800 8.502739 7.734128 10.106497 8.040416 33 H 5.473844 7.181847 7.017164 11.439821 8.010365 34 H 2.469335 4.213062 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677117 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800314 6.919762 42 H 7.580172 9.971503 9.579682 13.920245 10.585972 43 H 6.474828 8.685096 8.601757 13.554549 9.808965 44 H 3.044475 4.662474 4.599493 9.534964 5.743864 45 H 2.632097 3.930170 3.455484 7.854040 4.314688 46 H 2.745149 4.782140 4.140271 8.473089 5.014245 47 H 2.699052 4.526399 4.395801 9.382521 5.560968 48 H 3.427901 5.713553 5.374891 10.150499 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998998 7.884243 6.673712 27 C 8.706290 9.618487 9.368545 8.137973 7.045781 28 C 10.083286 10.999958 10.732048 9.483126 8.411858 29 C 10.820297 11.833708 11.693545 10.504163 9.355610 30 C 10.279742 11.387016 11.407194 10.315777 9.085062 31 C 8.923799 10.050477 10.126105 9.084344 7.825456 32 H 8.968637 9.532357 9.245831 8.346848 7.705887 33 H 8.978004 10.028286 10.214250 9.379797 8.252062 34 H 5.148629 6.027095 5.843527 4.702631 3.516897 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285888 9.086441 8.704395 7.417405 6.422621 42 H 11.894843 12.899588 12.733651 11.524860 10.396035 43 H 10.990781 12.148261 12.253181 11.211709 9.951162 44 H 6.708171 7.877773 8.206317 7.444930 6.197121 45 H 5.311064 6.356368 6.567990 5.796200 4.630474 46 H 6.362429 7.338249 7.212590 6.061896 4.842179 47 H 6.749066 7.894658 8.045006 7.085683 5.785081 48 H 7.780553 8.868225 8.852720 7.736813 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137102 5.136006 5.710432 6.256619 6.252305 33 H 3.395678 4.310125 4.740027 4.451057 3.559732 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326474 9.154198 10.513585 11.136020 10.473285 38 H 10.034381 10.646055 12.028441 12.830143 12.335318 39 H 8.099970 8.171424 9.468229 10.583380 10.535046 40 H 5.844657 6.096433 7.444637 8.443664 8.269320 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360039 3.611563 4.716424 5.485154 5.324312 47 H 3.995879 4.610889 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715392 0.000000 33 H 2.933283 4.152841 0.000000 34 H 4.416138 5.390219 5.247608 0.000000 35 H 2.804533 7.004058 4.398965 3.488095 0.000000 36 H 7.763947 9.350316 8.015654 5.249475 5.199871 37 H 9.099236 9.418092 9.050835 5.696319 6.829036 38 H 10.984221 10.354213 10.832749 7.057185 8.936680 39 H 9.376403 8.350393 9.752142 4.963164 8.037910 40 H 7.066476 7.169690 7.724046 2.689752 5.584948 41 H 3.358345 5.063913 5.009591 3.154517 4.414017 42 H 3.376745 6.939950 5.224852 6.904383 5.947381 43 H 2.129402 6.930844 3.786213 6.532395 4.530778 44 H 2.972311 5.153517 2.540636 3.533880 2.451022 45 H 4.130950 4.682952 3.704672 2.395964 3.255695 46 H 4.353308 7.438574 6.392981 2.552159 3.054041 47 H 4.500932 8.579358 6.691780 3.836278 2.508405 48 H 3.199534 7.594375 5.775822 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844538 10.137703 7.346900 5.421261 42 H 10.993851 12.214014 13.900800 11.565353 9.465174 43 H 9.610829 11.099788 13.062898 11.484715 9.181657 44 H 5.522426 6.720088 8.685359 7.982273 5.776374 45 H 4.826720 5.504191 7.207132 6.317670 4.271443 46 H 5.799765 6.801712 8.358195 6.287633 3.971285 47 H 5.429584 6.936210 8.818143 7.500489 5.133952 48 H 6.718150 8.072202 9.856834 7.990645 5.625350 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181601 6.118473 1.767023 0.000000 46 H 3.371167 6.436791 6.187902 4.651743 4.332316 47 H 4.719871 6.816330 6.074717 4.766472 4.906619 48 H 3.315582 5.103891 4.705188 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841504697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442973900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2695 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000141 0.000005887 0.000002311 2 9 0.000002969 0.000004442 0.000002052 3 9 -0.000002909 -0.000002563 -0.000001330 4 8 -0.000001193 -0.000001408 -0.000000613 5 7 0.000004884 -0.000001326 -0.000000070 6 7 0.000004812 -0.000003838 -0.000000810 7 7 0.000007543 -0.000003243 -0.000000472 8 7 -0.000001461 0.000001316 0.000000371 9 7 -0.000003692 -0.000007644 -0.000003394 10 6 0.000006415 -0.000004911 -0.000001169 11 6 0.000006666 -0.000000833 0.000000463 12 6 0.000003213 0.000000556 0.000000610 13 6 0.000000341 0.000000844 0.000000359 14 6 -0.000001178 0.000003221 0.000001170 15 6 -0.000004180 0.000003462 0.000000860 16 6 -0.000000987 0.000003305 0.000001156 17 6 -0.000000162 0.000004234 0.000001657 18 6 -0.000001172 0.000001742 0.000000563 19 6 -0.000003246 -0.000006010 -0.000002732 20 6 -0.000001669 -0.000000187 -0.000000286 21 6 -0.000000820 0.000000025 -0.000000090 22 6 -0.000001387 -0.000001843 -0.000000880 23 6 -0.000002768 -0.000004031 -0.000001888 24 6 -0.000003544 -0.000004316 -0.000002149 25 6 -0.000002975 -0.000002424 -0.000001261 26 6 0.000000109 0.000000868 0.000000312 27 6 -0.000001370 -0.000000915 -0.000000509 28 6 -0.000001449 -0.000000828 -0.000000545 29 6 -0.000000128 0.000001000 0.000000393 30 6 0.000001371 0.000002761 0.000001249 31 6 0.000001514 0.000002586 0.000001179 32 1 0.000006809 -0.000006932 -0.000001920 33 1 0.000007093 0.000000859 0.000001162 34 1 -0.000001373 -0.000001185 -0.000000683 35 1 -0.000000125 0.000004895 0.000001908 36 1 0.000000163 0.000005057 0.000002009 37 1 0.000000205 0.000001717 0.000000687 38 1 -0.000000743 -0.000001667 -0.000000755 39 1 -0.000004553 -0.000006015 -0.000002870 40 1 -0.000003623 -0.000002601 -0.000001429 41 1 -0.000002404 -0.000002377 -0.000001202 42 1 -0.000000254 0.000001001 0.000000370 43 1 0.000002447 0.000004239 0.000001931 44 1 0.000004266 0.000002395 0.000001452 45 1 0.000003260 0.000000097 0.000000400 46 1 -0.000005262 0.000001816 0.000000097 47 1 -0.000005186 0.000005196 0.000001436 48 1 -0.000004411 0.000003578 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007644 RMS 0.000002882 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 0.000000034 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.36D-12 DEPred=-1.80D-11 R= 7.59D-02 Trust test= 7.59D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.98544721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.467249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103434 6.707366 2 9 0 -1.697008 11.031333 3.033307 3 9 0 2.321694 9.168303 -0.073669 4 8 0 1.177108 8.315094 4.493239 5 7 0 1.079488 11.286960 4.980480 6 7 0 2.365760 11.070367 5.323380 7 7 0 2.157513 13.025861 4.211451 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577536 4.015286 12.028150 10 6 0 2.968066 12.140468 4.841999 11 6 0 0.976234 12.449070 4.316281 12 6 0 0.046925 10.313925 5.241098 13 6 0 0.063434 9.133615 4.239871 14 6 0 -1.258350 8.319583 4.396129 15 6 0 -1.263068 7.089962 3.487268 16 6 0 -1.428186 7.895644 5.824562 17 6 0 -2.170575 7.374892 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820979 4.525281 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209761 6.269767 10.078399 22 6 0 0.686067 5.658928 10.933821 23 6 0 1.889903 5.153165 10.432327 24 6 0 2.181769 5.265503 9.070251 25 6 0 1.275996 5.876087 8.223174 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221578 9.170875 1.995450 28 6 0 1.318259 9.627102 0.694060 29 6 0 0.425111 10.532911 0.153627 30 6 0 -0.603146 11.000355 0.960303 31 6 0 -0.697123 10.542545 2.259200 32 1 0 4.028922 12.289719 4.956930 33 1 0 0.036000 12.825304 3.949054 34 1 0 0.990444 7.853045 5.328563 35 1 0 -2.085186 8.975595 4.125574 36 1 0 -2.727367 7.232359 8.982260 37 1 0 -1.128296 6.670787 10.482295 38 1 0 0.463888 5.576437 11.987646 39 1 0 3.111329 4.873581 8.683838 40 1 0 1.495430 5.957806 7.169226 41 1 0 1.937473 8.463538 2.382140 42 1 0 0.535753 10.864232 -0.867929 43 1 0 -1.327374 11.713800 0.596282 44 1 0 -0.907541 10.831621 5.209929 45 1 0 0.199401 9.921308 6.243553 46 1 0 -0.412924 6.452163 3.721839 47 1 0 -2.178821 6.518867 3.627764 48 1 0 -1.198167 7.387795 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382809 3.400847 5.619271 3.013125 0.000000 6 N 6.202786 4.663908 5.722580 3.113447 1.348698 7 N 7.487685 4.497055 5.768012 4.819950 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523887 9 N 9.328285 12.567932 13.213052 9.001405 10.430107 10 C 7.364977 5.124886 5.780601 4.238237 2.077108 11 C 6.296650 3.286674 5.643169 4.142635 1.342506 12 C 3.966911 2.903501 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789312 2.437398 3.822601 15 C 3.752930 3.991089 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243972 9.474002 4.990191 5.952119 18 C 2.538353 6.275261 8.760102 4.096678 5.467543 19 C 8.171468 11.458178 12.306792 7.973112 9.426057 20 C 3.975386 7.547052 9.487650 4.770101 6.243077 21 C 4.688071 8.632365 10.856991 6.107437 7.267955 22 C 6.059508 9.846821 11.668583 6.984084 8.201938 23 C 6.748946 10.107634 11.255386 6.765991 8.246384 24 C 6.284004 9.205129 9.942972 5.590920 7.362010 25 C 4.971930 7.896203 8.987201 4.457684 6.311198 26 C 5.204318 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602775 29 C 7.741320 3.611699 2.347519 4.931171 4.929028 30 C 6.834379 2.344107 3.602805 4.781377 4.367519 31 C 5.531719 1.355701 4.055129 3.669497 3.334046 32 H 8.284691 6.170100 6.161557 4.913807 3.115324 33 H 6.208074 2.657112 5.897487 4.684043 2.125843 34 H 4.137657 4.753115 5.717187 0.972676 3.452660 35 H 2.845102 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133294 10.547547 6.047194 6.851728 37 H 4.410330 8.650157 11.382811 6.624759 7.513543 38 H 6.752841 10.705398 12.721174 8.010934 9.060321 39 H 7.106807 9.641914 9.785810 5.757286 7.679496 40 H 4.915324 7.282730 7.965521 3.580368 5.776114 41 H 6.501102 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888823 43 H 7.270603 2.557632 4.499343 5.745425 5.019599 44 H 3.696742 2.323967 6.411785 3.345492 2.051406 45 H 3.625285 3.890270 6.706596 2.568936 2.057890 46 H 4.223618 4.805386 5.409384 2.567834 5.214090 47 H 3.538188 4.576884 6.401152 3.903554 5.931368 48 H 4.648471 3.724714 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688513 0.000000 9 N 9.807982 12.012814 7.606751 0.000000 10 C 1.318946 1.355915 6.152884 10.864199 0.000000 11 C 2.201330 1.318749 5.760660 11.720427 2.083028 12 C 2.440485 3.587388 3.289174 9.909700 3.468227 13 C 3.197765 4.419904 2.953631 9.960095 4.223814 14 C 4.643359 5.818185 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133008 10.287456 6.726471 16 C 4.972331 6.463628 1.301575 8.865604 6.189587 17 C 6.464710 8.097742 2.300820 7.744351 7.717022 18 C 5.742070 7.617909 1.376355 6.843681 7.046251 19 C 8.883566 11.096318 6.464995 1.159436 9.994155 20 C 6.221874 8.289715 2.455755 5.377741 7.517190 21 C 7.231132 9.255802 3.729670 4.819526 8.484316 22 C 7.973837 10.081027 4.867851 3.501386 9.183038 23 C 7.832053 10.037442 5.070809 2.586412 9.013135 24 C 6.911537 9.155964 4.228662 3.501482 8.109348 25 C 6.047886 8.245620 2.849227 4.820530 7.316961 26 C 3.619718 4.165591 4.409663 11.309560 4.257387 27 C 3.999043 4.543958 5.166956 11.523268 4.468953 28 C 4.960935 4.962655 6.509669 12.847506 5.122916 29 C 5.548092 5.067737 7.178359 13.907606 5.570610 30 C 5.277854 4.721639 6.658255 13.739233 5.396385 31 C 4.364521 4.257592 5.336226 12.502408 4.760022 32 H 2.094568 2.144718 6.883995 10.893674 1.077452 33 H 3.224338 2.147066 6.088769 12.467184 3.140598 34 H 3.498954 5.419226 1.960035 8.142844 4.746549 35 H 5.062976 5.866219 3.314876 10.914293 6.005417 36 H 7.352390 8.954738 3.340584 7.705764 8.583079 37 H 7.627524 9.513516 4.076027 5.620161 8.860617 38 H 8.843801 10.900986 5.825753 3.483337 10.020863 39 H 7.088632 9.347282 4.861747 3.484027 8.221186 40 H 5.504806 7.690525 2.492038 5.631847 6.768305 41 H 3.953464 4.920324 4.918827 10.748128 4.542339 42 H 6.459391 5.753508 8.246826 14.915407 6.336261 43 H 6.033134 5.189931 7.413491 14.629179 6.054664 44 H 3.283956 3.899513 3.763503 10.633273 4.107162 45 H 2.619192 4.195461 2.695978 8.930535 3.815040 46 H 5.622617 7.075335 2.924494 9.531891 6.711383 47 H 6.651652 7.841266 3.442856 10.486661 7.717979 48 H 5.879075 6.795459 4.132713 11.228075 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053992 4.644567 4.772093 3.903874 4.682844 18 C 6.703059 4.263561 4.238170 3.656465 4.325926 19 C 10.730326 8.835641 8.880665 8.881278 9.192115 20 C 7.544536 5.242682 5.249535 4.912653 5.438130 21 C 8.531845 6.310356 6.508815 6.131026 6.724968 22 C 9.485887 7.381368 7.567700 7.321288 7.829313 23 C 9.564049 7.548435 7.584621 7.508221 7.869324 24 C 8.698114 6.686295 6.540811 6.558143 6.809204 25 C 7.652305 5.486146 5.286634 5.199986 5.509006 26 C 3.290233 2.527701 1.516850 2.516212 3.004204 27 C 4.024054 3.636015 2.525889 3.554997 3.567799 28 C 4.604451 4.771119 3.793533 4.696151 4.571908 29 C 4.615527 5.106206 4.334308 5.072641 5.081044 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118619 6.635641 7.563237 33 H 1.077240 2.824274 3.703228 4.709219 5.898727 34 H 4.706204 2.637008 1.919494 2.478743 3.008485 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918465 5.584715 5.821821 4.936868 5.688532 37 H 8.708463 6.490281 6.815688 6.306890 7.008872 38 H 10.312392 8.254306 8.534747 8.253610 8.805088 39 H 9.001234 7.130244 6.869235 7.025203 7.145071 40 H 7.109526 4.979118 4.551647 4.566329 4.737922 41 H 4.533139 3.895093 2.722534 3.780233 3.653968 42 H 5.438913 6.153211 5.413663 6.115910 6.037268 43 H 4.436848 5.042089 4.676264 5.095519 5.453606 44 H 2.638817 1.086271 2.183353 2.663770 4.134486 45 H 3.272221 1.087342 2.157241 2.846671 4.213365 46 H 6.184336 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362478 28 C 6.071487 8.466738 7.874487 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782288 6.560240 11.425892 7.714578 32 H 7.059795 8.502706 7.734117 10.106526 8.040416 33 H 5.473840 7.181831 7.017165 11.439855 8.010378 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847724 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971500 9.579679 13.920242 10.585969 43 H 6.474827 8.685091 8.601756 13.554557 9.808967 44 H 3.044472 4.662456 4.599493 9.534990 5.743875 45 H 2.632091 3.930144 3.455482 7.854068 4.314698 46 H 2.745148 4.782148 4.140264 8.473058 5.014228 47 H 2.699053 4.526416 4.395799 9.382493 5.560956 48 H 3.427902 5.713561 5.374887 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053632 8.999000 7.884257 6.673727 27 C 8.706275 9.618473 9.368540 8.137980 7.045789 28 C 10.083272 10.999944 10.732042 9.483131 8.411864 29 C 10.820285 11.833697 11.693543 10.504172 9.355619 30 C 10.279732 11.387009 11.407198 10.315791 9.085075 31 C 8.923790 10.050471 10.126111 9.084361 7.825472 32 H 8.968596 9.532329 9.245851 8.346915 7.705947 33 H 8.977992 10.028285 10.214279 9.379850 8.252109 34 H 5.148613 6.027082 5.843525 4.702644 3.516913 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086424 8.704386 7.417408 6.422627 42 H 11.894831 12.899577 12.733648 11.524867 10.396043 43 H 10.990773 12.148256 12.253186 11.211725 9.951176 44 H 6.708161 7.877772 8.206339 7.444972 6.197161 45 H 5.311046 6.356362 6.568014 5.796251 4.630526 46 H 6.362421 7.338235 7.212563 6.061857 4.842142 47 H 6.749070 7.894653 8.044982 7.085643 5.785043 48 H 7.780548 8.868215 8.852698 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137115 5.136023 5.710454 6.256641 6.252323 33 H 3.395663 4.310107 4.740008 4.451039 3.559716 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938638 9.113830 37 H 8.326451 9.154174 10.513562 11.135998 10.473265 38 H 10.034365 10.646036 12.028422 12.830127 12.335305 39 H 8.099993 8.171440 9.468242 10.583396 10.535069 40 H 5.844685 6.096455 7.444655 8.443683 8.269343 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443717 4.433326 5.668798 6.124721 5.451711 46 H 3.360041 3.611566 4.716426 5.485156 5.324313 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715406 0.000000 33 H 2.933269 4.152841 0.000000 34 H 4.416138 5.390226 5.247606 0.000000 35 H 2.804533 7.004062 4.398960 3.488094 0.000000 36 H 7.763940 9.350273 8.015635 5.249465 5.199872 37 H 9.099215 9.418012 9.050796 5.696293 6.829032 38 H 10.984208 10.354158 10.832734 7.057167 8.936679 39 H 9.376429 8.350504 9.752217 4.963188 8.037913 40 H 7.066503 7.169794 7.724116 2.689792 5.584950 41 H 3.358345 5.063928 5.009573 3.154516 4.414017 42 H 3.376744 6.939974 5.224834 6.904382 5.947381 43 H 2.129402 6.930862 3.786200 6.532395 4.530778 44 H 2.972312 5.153516 2.540639 3.533884 2.451021 45 H 4.130951 4.682948 3.704675 2.395969 3.255694 46 H 4.353310 7.438582 6.392972 2.552151 3.054041 47 H 4.500931 8.579364 6.691772 3.836273 2.508405 48 H 3.199534 7.594384 5.775810 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844513 10.137680 7.346913 5.421280 42 H 10.993848 12.213993 13.900783 11.565368 9.465191 43 H 9.610823 11.099769 13.062887 11.484740 9.181681 44 H 5.522404 6.720054 8.685346 7.982331 5.776434 45 H 4.826689 5.504144 7.207112 6.317742 4.271523 46 H 5.799775 6.801715 8.358186 6.287584 3.971232 47 H 5.429605 6.936230 8.818147 7.500436 5.133893 48 H 6.718161 8.072205 9.856829 7.990608 5.625314 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715955 0.000000 45 H 4.478448 7.181603 6.118475 1.767023 0.000000 46 H 3.371170 6.436793 6.187903 4.651742 4.332314 47 H 4.719872 6.816330 6.074716 4.766471 4.906617 48 H 3.315581 5.103891 4.705188 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841085796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442554989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000111 0.000005904 0.000002337 2 9 0.000002974 0.000004368 0.000002075 3 9 -0.000002883 -0.000002585 -0.000001345 4 8 -0.000001038 -0.000001388 -0.000000733 5 7 0.000004931 -0.000001308 0.000000168 6 7 0.000004684 -0.000003838 -0.000001093 7 7 0.000007790 -0.000003152 -0.000000274 8 7 -0.000001525 0.000001335 0.000000293 9 7 -0.000003711 -0.000007589 -0.000003424 10 6 0.000006431 -0.000004841 -0.000001186 11 6 0.000006593 -0.000001136 0.000000322 12 6 0.000003298 0.000000647 0.000000604 13 6 0.000000142 0.000000721 0.000000320 14 6 -0.000001179 0.000003318 0.000001117 15 6 -0.000004219 0.000003488 0.000000887 16 6 -0.000000851 0.000003251 0.000001206 17 6 -0.000000330 0.000004171 0.000001578 18 6 -0.000001061 0.000001856 0.000000591 19 6 -0.000003252 -0.000006044 -0.000002710 20 6 -0.000001629 -0.000000232 -0.000000254 21 6 -0.000000891 0.000000031 -0.000000089 22 6 -0.000001387 -0.000001891 -0.000000892 23 6 -0.000002665 -0.000004075 -0.000001915 24 6 -0.000003487 -0.000004311 -0.000002039 25 6 -0.000003004 -0.000002373 -0.000001303 26 6 0.000000177 0.000000820 0.000000380 27 6 -0.000001327 -0.000000949 -0.000000527 28 6 -0.000001443 -0.000000838 -0.000000443 29 6 -0.000000120 0.000000980 0.000000352 30 6 0.000001350 0.000002792 0.000001237 31 6 0.000001395 0.000002756 0.000001239 32 1 0.000006791 -0.000006933 -0.000001935 33 1 0.000007040 0.000000950 0.000001161 34 1 -0.000001384 -0.000001252 -0.000000590 35 1 -0.000000140 0.000004913 0.000001894 36 1 0.000000161 0.000005073 0.000001988 37 1 0.000000220 0.000001657 0.000000681 38 1 -0.000000759 -0.000001686 -0.000000725 39 1 -0.000004553 -0.000005982 -0.000002866 40 1 -0.000003608 -0.000002572 -0.000001427 41 1 -0.000002413 -0.000002382 -0.000001216 42 1 -0.000000257 0.000001008 0.000000353 43 1 0.000002466 0.000004226 0.000001944 44 1 0.000004161 0.000002445 0.000001413 45 1 0.000003232 0.000000073 0.000000417 46 1 -0.000005225 0.000001797 0.000000109 47 1 -0.000005188 0.000005189 0.000001434 48 1 -0.000004418 0.000003589 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007790 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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= -1.05D-11 DEPred=-1.47D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.85308991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 -0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79844 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75155 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70919 0.00000 0.00000 0.00001 0.00001 1.70920 D18 -0.42943 0.00000 0.00000 0.00001 0.00001 -0.42942 D19 -2.47632 -0.00000 0.00000 0.00001 0.00001 -2.47631 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000034 0.000004 NO Predicted change in Energy=-1.379686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103404 6.707355 2 9 0 -1.696999 11.031346 3.033322 3 9 0 2.321674 9.168297 -0.073681 4 8 0 1.177102 8.315078 4.493228 5 7 0 1.079508 11.286944 4.980478 6 7 0 2.365782 11.070335 5.323358 7 7 0 2.157540 13.025843 4.211452 8 7 0 -0.480711 7.326358 6.511798 9 7 0 3.577548 4.015334 12.028169 10 6 0 2.968092 12.140436 4.841980 11 6 0 0.976256 12.449061 4.316291 12 6 0 0.046939 10.313917 5.241100 13 6 0 0.063433 9.133609 4.239869 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263089 7.089970 3.487262 16 6 0 -1.428190 7.895642 5.824561 17 6 0 -2.170590 7.374862 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820988 4.525318 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209789 6.269725 10.078392 22 6 0 0.686044 5.658898 10.933818 23 6 0 1.889908 5.153189 10.432337 24 6 0 2.181797 5.265568 9.070270 25 6 0 1.276020 5.876140 8.223188 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221567 9.170869 1.995443 28 6 0 1.318246 9.627101 0.694054 29 6 0 0.425102 10.532920 0.153629 30 6 0 -0.603147 11.000369 0.960313 31 6 0 -0.697121 10.542555 2.259208 32 1 0 4.028952 12.289675 4.956898 33 1 0 0.036022 12.825310 3.949082 34 1 0 0.990441 7.853034 5.328555 35 1 0 -2.085188 8.975607 4.125582 36 1 0 -2.727386 7.232317 8.982245 37 1 0 -1.128346 6.670703 10.482279 38 1 0 0.463845 5.576375 11.987637 39 1 0 3.111379 4.873688 8.683866 40 1 0 1.495473 5.957891 7.169246 41 1 0 1.937458 8.463524 2.382126 42 1 0 0.535743 10.864244 -0.867926 43 1 0 -1.327370 11.713822 0.596298 44 1 0 -0.907523 10.831620 5.209937 45 1 0 0.199417 9.921295 6.243553 46 1 0 -0.412947 6.452165 3.721825 47 1 0 -2.178844 6.518882 3.627761 48 1 0 -1.198192 7.387809 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382840 3.400844 5.619267 3.013126 0.000000 6 N 6.202820 4.663901 5.722563 3.113442 1.348698 7 N 7.487717 4.497052 5.768012 4.819954 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523877 9 N 9.328286 12.567917 13.213062 9.001404 10.430075 10 C 7.365011 5.124880 5.780587 4.238235 2.077108 11 C 6.296680 3.286673 5.643175 4.142640 1.342506 12 C 3.966939 2.903499 5.893535 2.414941 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752913 3.991088 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243979 9.474005 4.990199 5.952142 18 C 2.538354 6.275260 8.760106 4.096683 5.467546 19 C 8.171469 11.458165 12.306802 7.973113 9.426028 20 C 3.975386 7.547046 9.487656 4.770105 6.243070 21 C 4.688071 8.632371 10.857007 6.107454 7.267977 22 C 6.059508 9.846823 11.668599 6.984098 8.201949 23 C 6.748948 10.107623 11.255396 6.765992 8.246361 24 C 6.284006 9.205107 9.942972 5.590907 7.361957 25 C 4.971932 7.896182 8.987198 4.457668 6.311148 26 C 5.204326 2.363644 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929023 30 C 6.834385 2.344107 3.602805 4.781377 4.367514 31 C 5.531728 1.355701 4.055130 3.669497 3.334042 32 H 8.284725 6.170093 6.161535 4.913802 3.115324 33 H 6.208101 2.657119 5.897505 4.684053 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133302 10.547550 6.047204 6.851757 37 H 4.410328 8.650175 11.382834 6.624786 7.513595 38 H 6.752839 10.705405 12.721195 8.010955 9.060348 39 H 7.106809 9.641883 9.785803 5.757260 7.679417 40 H 4.915328 7.282699 7.965508 3.580331 5.776032 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888819 43 H 7.270611 2.557633 4.499343 5.745425 5.019594 44 H 3.696773 2.323966 6.411784 3.345492 2.051405 45 H 3.625319 3.890269 6.706595 2.568937 2.057891 46 H 4.223603 4.805385 5.409380 2.567833 5.214089 47 H 3.538159 4.576884 6.401151 3.903553 5.931368 48 H 4.648455 3.724712 4.678647 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688503 0.000000 9 N 9.807951 12.012774 7.606753 0.000000 10 C 1.318946 1.355915 6.152875 10.864163 0.000000 11 C 2.201330 1.318749 5.760650 11.720390 2.083028 12 C 2.440485 3.587388 3.289163 9.909675 3.468228 13 C 3.197759 4.419906 2.953627 9.960089 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133020 10.287480 6.726466 16 C 4.972334 6.463632 1.301575 8.865605 6.189591 17 C 6.464740 8.097766 2.300819 7.744352 7.717051 18 C 5.742079 7.617913 1.376355 6.843682 7.046259 19 C 8.883539 11.096284 6.464997 1.159436 9.994125 20 C 6.221872 8.289708 2.455755 5.377742 7.517187 21 C 7.231166 9.255827 3.729673 4.819526 8.484349 22 C 7.973859 10.081040 4.867853 3.501387 9.183058 23 C 7.832033 10.037415 5.070811 2.586412 9.013112 24 C 6.911477 9.155903 4.228662 3.501482 8.109285 25 C 6.047831 8.245565 2.849226 4.820530 7.316904 26 C 3.619707 4.165592 4.409661 11.309556 4.257379 27 C 3.999027 4.543959 5.166956 11.523272 4.468943 28 C 4.960918 4.962655 6.509670 12.847511 5.122902 29 C 5.548076 5.067734 7.178359 13.907607 5.570595 30 C 5.277840 4.721635 6.658253 13.739227 5.396372 31 C 4.364509 4.257589 5.336223 12.502400 4.760012 32 H 2.094568 2.144718 6.883987 10.893638 1.077452 33 H 3.224338 2.147066 6.088760 12.467146 3.140598 34 H 3.498945 5.419224 1.960036 8.142843 4.746543 35 H 5.062972 5.866219 3.314875 10.914292 6.005415 36 H 7.352428 8.954770 3.340584 7.705766 8.583117 37 H 7.627592 9.513575 4.076032 5.620160 8.860686 38 H 8.843843 10.901019 5.825756 3.483337 10.020906 39 H 7.088538 9.347188 4.861746 3.484027 8.221086 40 H 5.504709 7.690437 2.492036 5.631846 6.768208 41 H 3.953450 4.920327 4.918829 10.748136 4.542330 42 H 6.459374 5.753505 8.246826 14.915408 6.336245 43 H 6.033121 5.189926 7.413489 14.629170 6.054652 44 H 3.283957 3.899512 3.763492 10.633245 4.107162 45 H 2.619196 4.195461 2.695965 8.930505 3.815043 46 H 5.622610 7.075336 2.924510 9.531923 6.711378 47 H 6.651647 7.841267 3.442869 10.486690 7.717976 48 H 5.879067 6.795460 4.132723 11.228100 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892142 2.503748 1.499663 2.477767 17 C 7.054013 4.644587 4.772102 3.903873 4.682835 18 C 6.703060 4.263563 4.238173 3.656466 4.325930 19 C 10.730293 8.835619 8.880659 8.881282 9.192137 20 C 7.544527 5.242674 5.249534 4.912655 5.438141 21 C 8.531864 6.310371 6.508827 6.131030 6.724971 22 C 9.485894 7.381374 7.567709 7.321292 7.829322 23 C 9.564022 7.548416 7.584617 7.508225 7.869344 24 C 8.698058 6.686253 6.540794 6.558146 6.809233 25 C 7.652254 5.486105 5.286616 5.199988 5.509034 26 C 3.290238 2.527701 1.516850 2.516212 3.004204 27 C 4.024060 3.636015 2.525889 3.554996 3.567798 28 C 4.604456 4.771117 3.793533 4.696151 4.571907 29 C 4.615531 5.106205 4.334308 5.072640 5.081043 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703237 4.709225 5.898736 34 H 4.706203 2.637003 1.919493 2.478745 3.008491 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918492 5.584738 5.821831 4.936867 5.688520 37 H 8.708512 6.490320 6.815712 6.306896 7.008866 38 H 10.312416 8.254324 8.534761 8.253616 8.805092 39 H 9.001152 7.130184 6.869208 7.025204 7.145108 40 H 7.109447 4.979052 4.551613 4.566329 4.737961 41 H 4.533146 3.895092 2.722534 3.780232 3.653967 42 H 5.438916 6.153209 5.413662 6.115909 6.037268 43 H 4.436848 5.042087 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846672 4.213367 46 H 6.184339 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827999 7.187681 6.529847 10.533352 7.362482 28 C 6.071488 8.466742 7.874491 11.876158 8.738691 29 C 6.522990 8.911741 8.507680 12.897966 9.517530 30 C 5.829318 8.135361 7.910535 12.681638 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714577 32 H 7.059799 8.502737 7.734126 10.106496 8.040415 33 H 5.473844 7.181847 7.017164 11.439822 8.010366 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800313 6.919761 42 H 7.580172 9.971503 9.579681 13.920244 10.585972 43 H 6.474828 8.685096 8.601757 13.554549 9.808965 44 H 3.044475 4.662474 4.599493 9.534965 5.743865 45 H 2.632096 3.930169 3.455484 7.854041 4.314688 46 H 2.745149 4.782141 4.140271 8.473088 5.014245 47 H 2.699051 4.526400 4.395801 9.382520 5.560967 48 H 3.427902 5.713553 5.374891 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998998 7.884243 6.673713 27 C 8.706290 9.618486 9.368544 8.137973 7.045780 28 C 10.083286 10.999958 10.732047 9.483126 8.411858 29 C 10.820296 11.833708 11.693545 10.504163 9.355610 30 C 10.279742 11.387016 11.407194 10.315777 9.085062 31 C 8.923799 10.050477 10.126105 9.084345 7.825456 32 H 8.968634 9.532355 9.245829 8.346848 7.705888 33 H 8.978004 10.028286 10.214251 9.379798 8.252063 34 H 5.148628 6.027094 5.843526 4.702631 3.516898 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704394 7.417404 6.422621 42 H 11.894843 12.899588 12.733650 11.524860 10.396035 43 H 10.990781 12.148261 12.253181 11.211710 9.951162 44 H 6.708172 7.877773 8.206318 7.444931 6.197122 45 H 5.311064 6.356368 6.567991 5.796202 4.630476 46 H 6.362429 7.338249 7.212590 6.061895 4.842178 47 H 6.749066 7.894658 8.045005 7.085682 5.785080 48 H 7.780553 8.868225 8.852719 7.736812 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137103 5.136008 5.710434 6.256621 6.252307 33 H 3.395677 4.310123 4.740025 4.451055 3.559731 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326473 9.154197 10.513584 11.136019 10.473284 38 H 10.034380 10.646054 12.028441 12.830143 12.335318 39 H 8.099970 8.171424 9.468229 10.583380 10.535046 40 H 5.844658 6.096434 7.444637 8.443664 8.269320 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360038 3.611563 4.716423 5.485153 5.324311 47 H 3.995879 4.610889 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715394 0.000000 33 H 2.933282 4.152841 0.000000 34 H 4.416138 5.390218 5.247608 0.000000 35 H 2.804533 7.004058 4.398965 3.488095 0.000000 36 H 7.763947 9.350314 8.015655 5.249474 5.199871 37 H 9.099235 9.418089 9.050835 5.696318 6.829036 38 H 10.984221 10.354209 10.832749 7.057185 8.936680 39 H 9.376404 8.350395 9.752144 4.963164 8.037910 40 H 7.066476 7.169692 7.724047 2.689753 5.584948 41 H 3.358345 5.063914 5.009589 3.154517 4.414017 42 H 3.376745 6.939952 5.224850 6.904383 5.947381 43 H 2.129402 6.930846 3.786212 6.532395 4.530778 44 H 2.972311 5.153517 2.540636 3.533881 2.451022 45 H 4.130950 4.682952 3.704673 2.395964 3.255695 46 H 4.353308 7.438574 6.392980 2.552159 3.054041 47 H 4.500932 8.579358 6.691780 3.836278 2.508405 48 H 3.199533 7.594375 5.775821 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844537 10.137702 7.346900 5.421261 42 H 10.993851 12.214014 13.900799 11.565353 9.465174 43 H 9.610829 11.099787 13.062898 11.484715 9.181658 44 H 5.522426 6.720088 8.685359 7.982275 5.776376 45 H 4.826719 5.504190 7.207132 6.317673 4.271445 46 H 5.799766 6.801713 8.358195 6.287632 3.971284 47 H 5.429584 6.936210 8.818143 7.500488 5.133950 48 H 6.718150 8.072202 9.856834 7.990644 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436790 6.187901 4.651743 4.332316 47 H 4.719871 6.816330 6.074717 4.766472 4.906619 48 H 3.315582 5.103891 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841473096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442942301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2382 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000143 0.000005892 0.000002300 2 9 0.000002968 0.000004438 0.000002052 3 9 -0.000002904 -0.000002566 -0.000001337 4 8 -0.000001194 -0.000001402 -0.000000613 5 7 0.000004885 -0.000001292 -0.000000077 6 7 0.000004836 -0.000003860 -0.000000817 7 7 0.000007490 -0.000003252 -0.000000471 8 7 -0.000001473 0.000001313 0.000000402 9 7 -0.000003681 -0.000007652 -0.000003382 10 6 0.000006439 -0.000004929 -0.000001147 11 6 0.000006651 -0.000000810 0.000000438 12 6 0.000003199 0.000000539 0.000000608 13 6 0.000000361 0.000000849 0.000000346 14 6 -0.000001186 0.000003222 0.000001169 15 6 -0.000004188 0.000003465 0.000000865 16 6 -0.000001002 0.000003309 0.000001140 17 6 -0.000000142 0.000004228 0.000001647 18 6 -0.000001161 0.000001735 0.000000577 19 6 -0.000003265 -0.000005998 -0.000002750 20 6 -0.000001676 -0.000000178 -0.000000294 21 6 -0.000000812 0.000000018 -0.000000091 22 6 -0.000001376 -0.000001847 -0.000000888 23 6 -0.000002776 -0.000004029 -0.000001883 24 6 -0.000003548 -0.000004312 -0.000002142 25 6 -0.000002974 -0.000002424 -0.000001257 26 6 0.000000092 0.000000883 0.000000313 27 6 -0.000001375 -0.000000912 -0.000000504 28 6 -0.000001463 -0.000000815 -0.000000538 29 6 -0.000000128 0.000000998 0.000000392 30 6 0.000001384 0.000002753 0.000001251 31 6 0.000001532 0.000002579 0.000001182 32 1 0.000006818 -0.000006928 -0.000001920 33 1 0.000007113 0.000000850 0.000001175 34 1 -0.000001366 -0.000001192 -0.000000679 35 1 -0.000000128 0.000004894 0.000001911 36 1 0.000000166 0.000005055 0.000002010 37 1 0.000000202 0.000001717 0.000000688 38 1 -0.000000744 -0.000001668 -0.000000760 39 1 -0.000004554 -0.000006016 -0.000002872 40 1 -0.000003623 -0.000002603 -0.000001428 41 1 -0.000002403 -0.000002379 -0.000001200 42 1 -0.000000254 0.000000999 0.000000374 43 1 0.000002444 0.000004241 0.000001931 44 1 0.000004260 0.000002401 0.000001450 45 1 0.000003264 0.000000100 0.000000398 46 1 -0.000005260 0.000001814 0.000000097 47 1 -0.000005183 0.000005194 0.000001434 48 1 -0.000004410 0.000003576 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007652 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000035 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= 6.23D-11 DEPred=-1.38D-11 R=-4.52D+00 Trust test=-4.52D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.78965932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.320321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103434 6.707365 2 9 0 -1.697007 11.031333 3.033308 3 9 0 2.321694 9.168304 -0.073669 4 8 0 1.177108 8.315093 4.493239 5 7 0 1.079489 11.286959 4.980480 6 7 0 2.365761 11.070366 5.323378 7 7 0 2.157513 13.025861 4.211451 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577536 4.015287 12.028151 10 6 0 2.968066 12.140468 4.841997 11 6 0 0.976233 12.449070 4.316282 12 6 0 0.046926 10.313925 5.241098 13 6 0 0.063434 9.133615 4.239871 14 6 0 -1.258350 8.319583 4.396129 15 6 0 -1.263069 7.089962 3.487267 16 6 0 -1.428186 7.895644 5.824562 17 6 0 -2.170575 7.374891 8.072490 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820979 4.525282 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209762 6.269766 10.078399 22 6 0 0.686066 5.658928 10.933821 23 6 0 1.889903 5.153166 10.432328 24 6 0 2.181769 5.265504 9.070252 25 6 0 1.275996 5.876088 8.223175 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221578 9.170875 1.995449 28 6 0 1.318259 9.627103 0.694060 29 6 0 0.425110 10.532911 0.153627 30 6 0 -0.603146 11.000356 0.960304 31 6 0 -0.697122 10.542546 2.259201 32 1 0 4.028923 12.289718 4.956927 33 1 0 0.035999 12.825305 3.949057 34 1 0 0.990444 7.853045 5.328562 35 1 0 -2.085185 8.975595 4.125574 36 1 0 -2.727367 7.232359 8.982260 37 1 0 -1.128297 6.670786 10.482295 38 1 0 0.463887 5.576436 11.987646 39 1 0 3.111330 4.873582 8.683839 40 1 0 1.495431 5.957808 7.169226 41 1 0 1.937473 8.463538 2.382139 42 1 0 0.535753 10.864233 -0.867929 43 1 0 -1.327374 11.713801 0.596283 44 1 0 -0.907540 10.831620 5.209929 45 1 0 0.199402 9.921307 6.243553 46 1 0 -0.412925 6.452163 3.721838 47 1 0 -2.178821 6.518867 3.627763 48 1 0 -1.198167 7.387795 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382810 3.400846 5.619270 3.013125 0.000000 6 N 6.202788 4.663907 5.722578 3.113447 1.348698 7 N 7.487685 4.497053 5.768012 4.819951 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523887 9 N 9.328285 12.567932 13.213053 9.001405 10.430107 10 C 7.364978 5.124885 5.780599 4.238237 2.077108 11 C 6.296650 3.286673 5.643170 4.142636 1.342506 12 C 3.966911 2.903501 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789312 2.437398 3.822601 15 C 3.752930 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955658 4.301387 17 C 1.711817 6.243972 9.474003 4.990191 5.952119 18 C 2.538353 6.275261 8.760103 4.096678 5.467543 19 C 8.171468 11.458177 12.306793 7.973113 9.426056 20 C 3.975386 7.547051 9.487650 4.770102 6.243077 21 C 4.688071 8.632365 10.856992 6.107437 7.267955 22 C 6.059508 9.846821 11.668583 6.984085 8.201938 23 C 6.748946 10.107634 11.255387 6.765991 8.246383 24 C 6.284004 9.205128 9.942973 5.590920 7.362010 25 C 4.971930 7.896203 8.987201 4.457684 6.311198 26 C 5.204318 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929027 30 C 6.834379 2.344107 3.602805 4.781377 4.367518 31 C 5.531719 1.355701 4.055129 3.669497 3.334045 32 H 8.284693 6.170099 6.161554 4.913807 3.115324 33 H 6.208073 2.657112 5.897490 4.684045 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452660 35 H 2.845102 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133294 10.547547 6.047194 6.851729 37 H 4.410330 8.650156 11.382812 6.624759 7.513544 38 H 6.752841 10.705397 12.721175 8.010935 9.060321 39 H 7.106807 9.641913 9.785811 5.757286 7.679495 40 H 4.915324 7.282729 7.965521 3.580368 5.776113 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270603 2.557632 4.499343 5.745425 5.019598 44 H 3.696742 2.323967 6.411785 3.345492 2.051406 45 H 3.625286 3.890270 6.706596 2.568936 2.057890 46 H 4.223618 4.805386 5.409384 2.567834 5.214090 47 H 3.538187 4.576884 6.401152 3.903554 5.931368 48 H 4.648471 3.724714 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688513 0.000000 9 N 9.807982 12.012814 7.606751 0.000000 10 C 1.318946 1.355915 6.152885 10.864200 0.000000 11 C 2.201330 1.318749 5.760660 11.720426 2.083028 12 C 2.440485 3.587388 3.289173 9.909699 3.468227 13 C 3.197765 4.419904 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133009 10.287457 6.726470 16 C 4.972331 6.463628 1.301575 8.865604 6.189588 17 C 6.464711 8.097742 2.300820 7.744351 7.717023 18 C 5.742072 7.617909 1.376355 6.843681 7.046252 19 C 8.883567 11.096318 6.464995 1.159436 9.994156 20 C 6.221875 8.289716 2.455755 5.377741 7.517191 21 C 7.231134 9.255803 3.729670 4.819526 8.484317 22 C 7.973839 10.081028 4.867851 3.501386 9.183039 23 C 7.832054 10.037442 5.070809 2.586412 9.013136 24 C 6.911537 9.155964 4.228662 3.501482 8.109349 25 C 6.047886 8.245620 2.849227 4.820530 7.316961 26 C 3.619717 4.165591 4.409663 11.309560 4.257386 27 C 3.999041 4.543958 5.166956 11.523269 4.468952 28 C 4.960933 4.962655 6.509669 12.847507 5.122914 29 C 5.548090 5.067736 7.178360 13.907607 5.570607 30 C 5.277852 4.721638 6.658255 13.739233 5.396383 31 C 4.364519 4.257591 5.336226 12.502408 4.760020 32 H 2.094568 2.144718 6.883996 10.893676 1.077452 33 H 3.224338 2.147066 6.088769 12.467183 3.140598 34 H 3.498954 5.419227 1.960036 8.142844 4.746549 35 H 5.062975 5.866218 3.314876 10.914293 6.005417 36 H 7.352392 8.954739 3.340584 7.705764 8.583081 37 H 7.627527 9.513517 4.076027 5.620161 8.860619 38 H 8.843803 10.900987 5.825753 3.483337 10.020865 39 H 7.088631 9.347281 4.861747 3.484027 8.221186 40 H 5.504805 7.690524 2.492038 5.631847 6.768304 41 H 3.953463 4.920325 4.918827 10.748129 4.542338 42 H 6.459388 5.753507 8.246826 14.915407 6.336258 43 H 6.033131 5.189930 7.413491 14.629178 6.054662 44 H 3.283956 3.899513 3.763502 10.633271 4.107162 45 H 2.619192 4.195461 2.695978 8.930534 3.815041 46 H 5.622617 7.075336 2.924494 9.531892 6.711383 47 H 6.651652 7.841266 3.442857 10.486661 7.717979 48 H 5.879074 6.795459 4.132713 11.228076 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053991 4.644568 4.772094 3.903874 4.682843 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730325 8.835640 8.880665 8.881278 9.192115 20 C 7.544536 5.242681 5.249535 4.912653 5.438130 21 C 8.531845 6.310355 6.508815 6.131026 6.724968 22 C 9.485887 7.381368 7.567700 7.321288 7.829313 23 C 9.564049 7.548434 7.584621 7.508221 7.869324 24 C 8.698113 6.686294 6.540811 6.558143 6.809205 25 C 7.652304 5.486145 5.286634 5.199986 5.509007 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024055 3.636015 2.525889 3.554997 3.567799 28 C 4.604452 4.771119 3.793533 4.696151 4.571908 29 C 4.615528 5.106206 4.334308 5.072641 5.081044 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703229 4.709219 5.898728 34 H 4.706205 2.637007 1.919494 2.478743 3.008485 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918465 5.584715 5.821821 4.936868 5.688532 37 H 8.708463 6.490281 6.815688 6.306890 7.008872 38 H 10.312392 8.254306 8.534747 8.253611 8.805088 39 H 9.001233 7.130242 6.869235 7.025203 7.145072 40 H 7.109525 4.979116 4.551647 4.566329 4.737923 41 H 4.533140 3.895093 2.722534 3.780233 3.653968 42 H 5.438913 6.153211 5.413663 6.115910 6.037269 43 H 4.436848 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272221 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071487 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782288 6.560240 11.425892 7.714578 32 H 7.059796 8.502708 7.734118 10.106528 8.040418 33 H 5.473839 7.181830 7.017164 11.439854 8.010377 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971500 9.579679 13.920243 10.585969 43 H 6.474827 8.685091 8.601756 13.554557 9.808967 44 H 3.044471 4.662455 4.599492 9.534989 5.743874 45 H 2.632092 3.930145 3.455481 7.854067 4.314698 46 H 2.745148 4.782148 4.140264 8.473059 5.014229 47 H 2.699053 4.526416 4.395799 9.382494 5.560956 48 H 3.427902 5.713561 5.374887 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053633 8.999000 7.884257 6.673727 27 C 8.706276 9.618474 9.368541 8.137980 7.045789 28 C 10.083272 10.999945 10.732043 9.483132 8.411865 29 C 10.820285 11.833697 11.693544 10.504172 9.355619 30 C 10.279732 11.387009 11.407198 10.315791 9.085075 31 C 8.923790 10.050471 10.126111 9.084360 7.825472 32 H 8.968598 9.532331 9.245853 8.346916 7.705948 33 H 8.977991 10.028284 10.214278 9.379849 8.252108 34 H 5.148613 6.027083 5.843526 4.702644 3.516913 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909715 4.235068 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086425 8.704387 7.417408 6.422627 42 H 11.894831 12.899577 12.733648 11.524867 10.396043 43 H 10.990773 12.148256 12.253186 11.211725 9.951176 44 H 6.708160 7.877771 8.206338 7.444970 6.197159 45 H 5.311046 6.356362 6.568013 5.796250 4.630524 46 H 6.362421 7.338235 7.212564 6.061858 4.842143 47 H 6.749070 7.894654 8.044983 7.085644 5.785044 48 H 7.780549 8.868215 8.852699 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137113 5.136021 5.710451 6.256638 6.252320 33 H 3.395664 4.310109 4.740010 4.451041 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256364 9.528702 9.938638 9.113830 37 H 8.326451 9.154174 10.513562 11.135999 10.473265 38 H 10.034365 10.646036 12.028422 12.830127 12.335305 39 H 8.099993 8.171440 9.468243 10.583397 10.535069 40 H 5.844685 6.096455 7.444656 8.443683 8.269343 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443717 4.433326 5.668798 6.124720 5.451711 46 H 3.360041 3.611567 4.716427 5.485156 5.324314 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715404 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390226 5.247607 0.000000 35 H 2.804533 7.004061 4.398960 3.488094 0.000000 36 H 7.763940 9.350276 8.015633 5.249465 5.199872 37 H 9.099215 9.418015 9.050795 5.696294 6.829032 38 H 10.984208 10.354161 10.832733 7.057167 8.936679 39 H 9.376429 8.350504 9.752216 4.963188 8.037913 40 H 7.066503 7.169794 7.724115 2.689792 5.584951 41 H 3.358345 5.063926 5.009576 3.154516 4.414017 42 H 3.376744 6.939970 5.224836 6.904382 5.947381 43 H 2.129402 6.930859 3.786201 6.532395 4.530778 44 H 2.972312 5.153516 2.540639 3.533884 2.451021 45 H 4.130951 4.682949 3.704675 2.395969 3.255694 46 H 4.353310 7.438582 6.392973 2.552151 3.054041 47 H 4.500931 8.579363 6.691772 3.836273 2.508405 48 H 3.199534 7.594383 5.775811 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844514 10.137681 7.346913 5.421281 42 H 10.993847 12.213993 13.900783 11.565369 9.465192 43 H 9.610823 11.099768 13.062887 11.484739 9.181681 44 H 5.522403 6.720053 8.685345 7.982329 5.776432 45 H 4.826690 5.504144 7.207112 6.317740 4.271521 46 H 5.799775 6.801715 8.358186 6.287586 3.971233 47 H 5.429605 6.936229 8.818147 7.500437 5.133895 48 H 6.718161 8.072205 9.856829 7.990609 5.625314 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371170 6.436793 6.187904 4.651742 4.332314 47 H 4.719873 6.816330 6.074716 4.766471 4.906617 48 H 3.315581 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841219865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442689053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3054 760. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000005899 0.000002344 2 9 0.000002974 0.000004369 0.000002076 3 9 -0.000002887 -0.000002582 -0.000001341 4 8 -0.000001042 -0.000001389 -0.000000735 5 7 0.000004918 -0.000001351 0.000000183 6 7 0.000004660 -0.000003816 -0.000001092 7 7 0.000007829 -0.000003145 -0.000000273 8 7 -0.000001520 0.000001335 0.000000278 9 7 -0.000003714 -0.000007587 -0.000003428 10 6 0.000006421 -0.000004826 -0.000001203 11 6 0.000006616 -0.000001145 0.000000332 12 6 0.000003302 0.000000657 0.000000606 13 6 0.000000137 0.000000725 0.000000329 14 6 -0.000001175 0.000003316 0.000001116 15 6 -0.000004216 0.000003488 0.000000885 16 6 -0.000000845 0.000003251 0.000001215 17 6 -0.000000344 0.000004176 0.000001586 18 6 -0.000001067 0.000001862 0.000000577 19 6 -0.000003246 -0.000006047 -0.000002704 20 6 -0.000001626 -0.000000237 -0.000000249 21 6 -0.000000895 0.000000033 -0.000000084 22 6 -0.000001390 -0.000001890 -0.000000888 23 6 -0.000002661 -0.000004078 -0.000001913 24 6 -0.000003488 -0.000004312 -0.000002044 25 6 -0.000003002 -0.000002374 -0.000001307 26 6 0.000000179 0.000000813 0.000000383 27 6 -0.000001325 -0.000000950 -0.000000531 28 6 -0.000001433 -0.000000846 -0.000000450 29 6 -0.000000121 0.000000982 0.000000355 30 6 0.000001345 0.000002795 0.000001236 31 6 0.000001393 0.000002755 0.000001238 32 1 0.000006783 -0.000006935 -0.000001936 33 1 0.000007026 0.000000953 0.000001153 34 1 -0.000001387 -0.000001250 -0.000000594 35 1 -0.000000137 0.000004913 0.000001893 36 1 0.000000161 0.000005072 0.000001986 37 1 0.000000221 0.000001658 0.000000679 38 1 -0.000000759 -0.000001686 -0.000000724 39 1 -0.000004553 -0.000005981 -0.000002866 40 1 -0.000003609 -0.000002571 -0.000001427 41 1 -0.000002413 -0.000002382 -0.000001215 42 1 -0.000000256 0.000001008 0.000000351 43 1 0.000002466 0.000004226 0.000001944 44 1 0.000004169 0.000002443 0.000001415 45 1 0.000003229 0.000000072 0.000000415 46 1 -0.000005227 0.000001799 0.000000109 47 1 -0.000005189 0.000005189 0.000001434 48 1 -0.000004418 0.000003589 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007829 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000036 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -7.87D-11 DEPred=-1.32D-11 R= 5.96D+00 Trust test= 5.96D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.81065703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.306112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103405 6.707355 2 9 0 -1.696999 11.031346 3.033322 3 9 0 2.321674 9.168297 -0.073681 4 8 0 1.177102 8.315078 4.493228 5 7 0 1.079508 11.286944 4.980478 6 7 0 2.365782 11.070335 5.323360 7 7 0 2.157540 13.025842 4.211452 8 7 0 -0.480711 7.326358 6.511798 9 7 0 3.577549 4.015334 12.028168 10 6 0 2.968092 12.140436 4.841981 11 6 0 0.976257 12.449061 4.316291 12 6 0 0.046939 10.313917 5.241100 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258356 8.319588 4.396130 15 6 0 -1.263089 7.089970 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170589 7.374862 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820988 4.525318 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209788 6.269725 10.078392 22 6 0 0.686044 5.658898 10.933818 23 6 0 1.889908 5.153189 10.432337 24 6 0 2.181797 5.265568 9.070269 25 6 0 1.276020 5.876140 8.223188 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995443 28 6 0 1.318246 9.627101 0.694055 29 6 0 0.425102 10.532919 0.153629 30 6 0 -0.603147 11.000369 0.960312 31 6 0 -0.697121 10.542554 2.259208 32 1 0 4.028952 12.289675 4.956901 33 1 0 0.036022 12.825310 3.949080 34 1 0 0.990441 7.853035 5.328555 35 1 0 -2.085188 8.975607 4.125582 36 1 0 -2.727386 7.232317 8.982245 37 1 0 -1.128346 6.670703 10.482279 38 1 0 0.463846 5.576375 11.987637 39 1 0 3.111379 4.873687 8.683866 40 1 0 1.495473 5.957891 7.169246 41 1 0 1.937458 8.463524 2.382127 42 1 0 0.535743 10.864243 -0.867926 43 1 0 -1.327371 11.713821 0.596298 44 1 0 -0.907523 10.831621 5.209937 45 1 0 0.199416 9.921296 6.243553 46 1 0 -0.412947 6.452165 3.721825 47 1 0 -2.178844 6.518881 3.627761 48 1 0 -1.198192 7.387809 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382840 3.400844 5.619267 3.013125 0.000000 6 N 6.202819 4.663902 5.722564 3.113442 1.348698 7 N 7.487717 4.497053 5.768012 4.819954 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523877 9 N 9.328286 12.567918 13.213062 9.001404 10.430075 10 C 7.365010 5.124881 5.780588 4.238235 2.077108 11 C 6.296680 3.286674 5.643174 4.142639 1.342506 12 C 3.966939 2.903499 5.893535 2.414941 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752913 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243979 9.474005 4.990199 5.952142 18 C 2.538354 6.275261 8.760106 4.096683 5.467546 19 C 8.171469 11.458165 12.306802 7.973113 9.426028 20 C 3.975386 7.547047 9.487656 4.770105 6.243070 21 C 4.688071 8.632371 10.857007 6.107453 7.267977 22 C 6.059508 9.846823 11.668598 6.984098 8.201949 23 C 6.748948 10.107624 11.255395 6.765992 8.246361 24 C 6.284006 9.205107 9.942972 5.590906 7.361957 25 C 4.971932 7.896183 8.987198 4.457668 6.311148 26 C 5.204326 2.363643 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834386 2.344107 3.602805 4.781377 4.367515 31 C 5.531729 1.355701 4.055130 3.669497 3.334043 32 H 8.284725 6.170094 6.161537 4.913802 3.115324 33 H 6.208102 2.657119 5.897503 4.684052 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133302 10.547550 6.047204 6.851757 37 H 4.410328 8.650176 11.382833 6.624786 7.513595 38 H 6.752839 10.705406 12.721195 8.010954 9.060348 39 H 7.106809 9.641883 9.785802 5.757260 7.679417 40 H 4.915328 7.282699 7.965507 3.580331 5.776032 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888819 43 H 7.270611 2.557633 4.499343 5.745425 5.019595 44 H 3.696773 2.323966 6.411784 3.345492 2.051405 45 H 3.625318 3.890268 6.706596 2.568937 2.057891 46 H 4.223603 4.805384 5.409379 2.567833 5.214088 47 H 3.538160 4.576884 6.401151 3.903553 5.931368 48 H 4.648455 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688503 0.000000 9 N 9.807950 12.012774 7.606753 0.000000 10 C 1.318946 1.355915 6.152875 10.864162 0.000000 11 C 2.201330 1.318749 5.760650 11.720390 2.083028 12 C 2.440485 3.587388 3.289163 9.909675 3.468228 13 C 3.197760 4.419906 2.953627 9.960089 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133020 10.287480 6.726467 16 C 4.972334 6.463632 1.301575 8.865605 6.189591 17 C 6.464739 8.097766 2.300819 7.744352 7.717050 18 C 5.742078 7.617913 1.376355 6.843682 7.046258 19 C 8.883539 11.096283 6.464997 1.159436 9.994124 20 C 6.221871 8.289708 2.455755 5.377742 7.517186 21 C 7.231165 9.255827 3.729673 4.819526 8.484348 22 C 7.973858 10.081040 4.867853 3.501387 9.183058 23 C 7.832032 10.037415 5.070811 2.586412 9.013111 24 C 6.911477 9.155903 4.228662 3.501482 8.109284 25 C 6.047830 8.245565 2.849226 4.820530 7.316903 26 C 3.619708 4.165592 4.409661 11.309556 4.257380 27 C 3.999029 4.543959 5.166956 11.523271 4.468943 28 C 4.960920 4.962655 6.509670 12.847510 5.122903 29 C 5.548078 5.067735 7.178359 13.907606 5.570597 30 C 5.277842 4.721636 6.658253 13.739227 5.396374 31 C 4.364511 4.257590 5.336223 12.502400 4.760014 32 H 2.094568 2.144718 6.883986 10.893636 1.077452 33 H 3.224338 2.147066 6.088760 12.467147 3.140598 34 H 3.498945 5.419223 1.960035 8.142843 4.746543 35 H 5.062973 5.866219 3.314875 10.914292 6.005415 36 H 7.352427 8.954770 3.340584 7.705766 8.583116 37 H 7.627591 9.513575 4.076032 5.620160 8.860685 38 H 8.843842 10.901019 5.825756 3.483337 10.020905 39 H 7.088537 9.347188 4.861746 3.484027 8.221085 40 H 5.504709 7.690437 2.492036 5.631846 6.768207 41 H 3.953451 4.920326 4.918828 10.748136 4.542330 42 H 6.459376 5.753505 8.246826 14.915408 6.336247 43 H 6.033122 5.189927 7.413489 14.629170 6.054653 44 H 3.283957 3.899512 3.763493 10.633246 4.107162 45 H 2.619196 4.195461 2.695965 8.930506 3.815043 46 H 5.622610 7.075335 2.924509 9.531922 6.711378 47 H 6.651647 7.841267 3.442869 10.486689 7.717976 48 H 5.879067 6.795460 4.132723 11.228100 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054013 4.644587 4.772102 3.903873 4.682835 18 C 6.703061 4.263563 4.238173 3.656466 4.325930 19 C 10.730293 8.835619 8.880659 8.881282 9.192137 20 C 7.544527 5.242674 5.249535 4.912655 5.438141 21 C 8.531864 6.310371 6.508827 6.131030 6.724971 22 C 9.485895 7.381375 7.567709 7.321292 7.829321 23 C 9.564023 7.548416 7.584617 7.508225 7.869344 24 C 8.698058 6.686254 6.540794 6.558146 6.809233 25 C 7.652254 5.486106 5.286616 5.199988 5.509033 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024060 3.636015 2.525889 3.554996 3.567798 28 C 4.604456 4.771117 3.793533 4.696151 4.571907 29 C 4.615531 5.106205 4.334308 5.072640 5.081043 30 C 3.981936 4.383945 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703236 4.709225 5.898736 34 H 4.706202 2.637003 1.919493 2.478745 3.008491 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918492 5.584738 5.821831 4.936867 5.688520 37 H 8.708513 6.490321 6.815712 6.306896 7.008866 38 H 10.312416 8.254325 8.534761 8.253616 8.805092 39 H 9.001152 7.130184 6.869208 7.025204 7.145107 40 H 7.109447 4.979053 4.551613 4.566329 4.737961 41 H 4.533145 3.895092 2.722534 3.780232 3.653967 42 H 5.438916 6.153209 5.413662 6.115909 6.037267 43 H 4.436849 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071488 8.466742 7.874491 11.876157 8.738690 29 C 6.522990 8.911741 8.507680 12.897965 9.517530 30 C 5.829318 8.135361 7.910535 12.681638 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714577 32 H 7.059799 8.502737 7.734125 10.106494 8.040414 33 H 5.473845 7.181848 7.017165 11.439822 8.010367 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800312 6.919761 42 H 7.580172 9.971503 9.579681 13.920244 10.585972 43 H 6.474828 8.685096 8.601757 13.554550 9.808965 44 H 3.044475 4.662475 4.599494 9.534966 5.743866 45 H 2.632096 3.930169 3.455484 7.854042 4.314689 46 H 2.745149 4.782141 4.140271 8.473088 5.014244 47 H 2.699051 4.526400 4.395801 9.382519 5.560967 48 H 3.427902 5.713553 5.374891 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998998 7.884243 6.673713 27 C 8.706290 9.618486 9.368544 8.137972 7.045780 28 C 10.083285 10.999957 10.732047 9.483125 8.411857 29 C 10.820296 11.833707 11.693544 10.504163 9.355610 30 C 10.279742 11.387016 11.407194 10.315777 9.085062 31 C 8.923799 10.050477 10.126106 9.084345 7.825456 32 H 8.968633 9.532354 9.245828 8.346847 7.705887 33 H 8.978005 10.028287 10.214252 9.379799 8.252063 34 H 5.148628 6.027094 5.843526 4.702631 3.516898 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086440 8.704393 7.417404 6.422621 42 H 11.894843 12.899588 12.733650 11.524860 10.396035 43 H 10.990782 12.148261 12.253181 11.211710 9.951162 44 H 6.708172 7.877774 8.206319 7.444932 6.197123 45 H 5.311064 6.356369 6.567992 5.796202 4.630476 46 H 6.362429 7.338249 7.212590 6.061895 4.842178 47 H 6.749066 7.894657 8.045005 7.085681 5.785080 48 H 7.780553 8.868225 8.852719 7.736812 6.467269 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710436 6.256623 6.252308 33 H 3.395676 4.310122 4.740024 4.451054 3.559730 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528705 9.938642 9.113836 37 H 8.326473 9.154197 10.513584 11.136019 10.473285 38 H 10.034380 10.646054 12.028440 12.830143 12.335318 39 H 8.099970 8.171423 9.468228 10.583379 10.535046 40 H 5.844657 6.096433 7.444637 8.443664 8.269320 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360038 3.611562 4.716422 5.485152 5.324311 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715395 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390218 5.247607 0.000000 35 H 2.804533 7.004059 4.398965 3.488095 0.000000 36 H 7.763947 9.350313 8.015656 5.249474 5.199871 37 H 9.099236 9.418087 9.050836 5.696318 6.829036 38 H 10.984221 10.354208 10.832750 7.057184 8.936681 39 H 9.376404 8.350394 9.752144 4.963164 8.037910 40 H 7.066476 7.169691 7.724047 2.689753 5.584948 41 H 3.358345 5.063915 5.009588 3.154517 4.414017 42 H 3.376745 6.939954 5.224849 6.904383 5.947381 43 H 2.129402 6.930848 3.786211 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682952 3.704673 2.395964 3.255694 46 H 4.353307 7.438574 6.392979 2.552159 3.054041 47 H 4.500931 8.579358 6.691780 3.836278 2.508405 48 H 3.199533 7.594376 5.775820 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844537 10.137701 7.346899 5.421260 42 H 10.993851 12.214014 13.900799 11.565353 9.465174 43 H 9.610829 11.099788 13.062898 11.484715 9.181658 44 H 5.522427 6.720089 8.685360 7.982276 5.776377 45 H 4.826718 5.504190 7.207132 6.317674 4.271446 46 H 5.799766 6.801713 8.358195 6.287632 3.971283 47 H 5.429584 6.936210 8.818143 7.500487 5.133949 48 H 6.718150 8.072202 9.856834 7.990644 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436789 6.187901 4.651743 4.332316 47 H 4.719871 6.816330 6.074717 4.766472 4.906619 48 H 3.315582 5.103890 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841367606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442836815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3258 1920. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000142 0.000005895 0.000002294 2 9 0.000002967 0.000004439 0.000002051 3 9 -0.000002903 -0.000002567 -0.000001339 4 8 -0.000001193 -0.000001397 -0.000000610 5 7 0.000004908 -0.000001258 -0.000000091 6 7 0.000004856 -0.000003876 -0.000000817 7 7 0.000007450 -0.000003261 -0.000000473 8 7 -0.000001475 0.000001310 0.000000415 9 7 -0.000003681 -0.000007651 -0.000003382 10 6 0.000006444 -0.000004950 -0.000001129 11 6 0.000006634 -0.000000792 0.000000428 12 6 0.000003194 0.000000530 0.000000606 13 6 0.000000372 0.000000840 0.000000340 14 6 -0.000001191 0.000003223 0.000001172 15 6 -0.000004190 0.000003467 0.000000868 16 6 -0.000001010 0.000003308 0.000001135 17 6 -0.000000139 0.000004227 0.000001642 18 6 -0.000001152 0.000001732 0.000000579 19 6 -0.000003270 -0.000005995 -0.000002754 20 6 -0.000001678 -0.000000175 -0.000000293 21 6 -0.000000812 0.000000018 -0.000000094 22 6 -0.000001370 -0.000001848 -0.000000892 23 6 -0.000002775 -0.000004029 -0.000001884 24 6 -0.000003550 -0.000004312 -0.000002136 25 6 -0.000002970 -0.000002426 -0.000001256 26 6 0.000000091 0.000000889 0.000000310 27 6 -0.000001371 -0.000000913 -0.000000506 28 6 -0.000001466 -0.000000815 -0.000000529 29 6 -0.000000129 0.000000999 0.000000390 30 6 0.000001388 0.000002752 0.000001248 31 6 0.000001530 0.000002582 0.000001184 32 1 0.000006824 -0.000006926 -0.000001919 33 1 0.000007122 0.000000845 0.000001180 34 1 -0.000001364 -0.000001192 -0.000000677 35 1 -0.000000131 0.000004895 0.000001912 36 1 0.000000166 0.000005056 0.000002012 37 1 0.000000202 0.000001717 0.000000689 38 1 -0.000000745 -0.000001667 -0.000000759 39 1 -0.000004555 -0.000006016 -0.000002873 40 1 -0.000003623 -0.000002604 -0.000001427 41 1 -0.000002404 -0.000002377 -0.000001201 42 1 -0.000000255 0.000000999 0.000000375 43 1 0.000002444 0.000004240 0.000001931 44 1 0.000004252 0.000002401 0.000001448 45 1 0.000003267 0.000000100 0.000000401 46 1 -0.000005259 0.000001812 0.000000097 47 1 -0.000005183 0.000005194 0.000001433 48 1 -0.000004410 0.000003576 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007651 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000037 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= 5.50D-11 DEPred=-1.31D-11 R=-4.21D+00 Trust test=-4.21D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.88328531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70920 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 -0.00000 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-0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.316113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103434 6.707365 2 9 0 -1.697007 11.031333 3.033308 3 9 0 2.321694 9.168304 -0.073669 4 8 0 1.177108 8.315093 4.493238 5 7 0 1.079489 11.286959 4.980480 6 7 0 2.365761 11.070366 5.323376 7 7 0 2.157512 13.025862 4.211451 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577535 4.015287 12.028151 10 6 0 2.968066 12.140468 4.841995 11 6 0 0.976233 12.449070 4.316283 12 6 0 0.046926 10.313924 5.241098 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258350 8.319583 4.396129 15 6 0 -1.263069 7.089961 3.487267 16 6 0 -1.428186 7.895643 5.824562 17 6 0 -2.170575 7.374891 8.072490 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820979 4.525282 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209762 6.269766 10.078399 22 6 0 0.686066 5.658928 10.933821 23 6 0 1.889903 5.153166 10.432328 24 6 0 2.181769 5.265503 9.070252 25 6 0 1.275996 5.876088 8.223175 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221578 9.170875 1.995449 28 6 0 1.318259 9.627103 0.694060 29 6 0 0.425111 10.532912 0.153627 30 6 0 -0.603146 11.000356 0.960304 31 6 0 -0.697122 10.542546 2.259201 32 1 0 4.028923 12.289718 4.956924 33 1 0 0.035998 12.825306 3.949059 34 1 0 0.990445 7.853044 5.328562 35 1 0 -2.085185 8.975595 4.125574 36 1 0 -2.727367 7.232359 8.982260 37 1 0 -1.128297 6.670787 10.482295 38 1 0 0.463887 5.576437 11.987647 39 1 0 3.111329 4.873582 8.683839 40 1 0 1.495431 5.957807 7.169226 41 1 0 1.937473 8.463538 2.382139 42 1 0 0.535753 10.864233 -0.867928 43 1 0 -1.327373 11.713802 0.596284 44 1 0 -0.907540 10.831620 5.209930 45 1 0 0.199403 9.921306 6.243553 46 1 0 -0.412925 6.452163 3.721838 47 1 0 -2.178821 6.518867 3.627763 48 1 0 -1.198167 7.387795 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382809 3.400846 5.619270 3.013125 0.000000 6 N 6.202788 4.663906 5.722576 3.113447 1.348698 7 N 7.487685 4.497052 5.768012 4.819952 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523887 9 N 9.328285 12.567931 13.213054 9.001405 10.430107 10 C 7.364978 5.124884 5.780598 4.238237 2.077108 11 C 6.296650 3.286672 5.643171 4.142636 1.342506 12 C 3.966911 2.903500 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752930 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301387 17 C 1.711817 6.243972 9.474003 4.990191 5.952119 18 C 2.538353 6.275261 8.760103 4.096679 5.467543 19 C 8.171468 11.458177 12.306794 7.973113 9.426057 20 C 3.975386 7.547051 9.487651 4.770102 6.243077 21 C 4.688071 8.632364 10.856992 6.107437 7.267955 22 C 6.059508 9.846821 11.668584 6.984085 8.201938 23 C 6.748946 10.107634 11.255388 6.765992 8.246383 24 C 6.284004 9.205128 9.942974 5.590921 7.362010 25 C 4.971930 7.896203 8.987202 4.457684 6.311198 26 C 5.204318 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367518 31 C 5.531719 1.355701 4.055129 3.669497 3.334045 32 H 8.284693 6.170098 6.161553 4.913807 3.115324 33 H 6.208072 2.657112 5.897492 4.684046 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452660 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133293 10.547548 6.047194 6.851729 37 H 4.410330 8.650156 11.382812 6.624759 7.513544 38 H 6.752841 10.705397 12.721175 8.010935 9.060321 39 H 7.106807 9.641913 9.785812 5.757286 7.679496 40 H 4.915324 7.282729 7.965522 3.580368 5.776113 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270603 2.557632 4.499343 5.745425 5.019597 44 H 3.696741 2.323967 6.411785 3.345492 2.051406 45 H 3.625286 3.890270 6.706596 2.568936 2.057891 46 H 4.223618 4.805387 5.409385 2.567834 5.214090 47 H 3.538188 4.576884 6.401153 3.903554 5.931368 48 H 4.648471 3.724715 4.678646 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688513 0.000000 9 N 9.807983 12.012815 7.606752 0.000000 10 C 1.318946 1.355915 6.152885 10.864201 0.000000 11 C 2.201330 1.318749 5.760660 11.720426 2.083028 12 C 2.440485 3.587388 3.289173 9.909698 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133009 10.287457 6.726470 16 C 4.972331 6.463628 1.301575 8.865604 6.189588 17 C 6.464712 8.097742 2.300820 7.744351 7.717023 18 C 5.742072 7.617909 1.376355 6.843681 7.046252 19 C 8.883568 11.096319 6.464995 1.159436 9.994158 20 C 6.221876 8.289716 2.455755 5.377741 7.517192 21 C 7.231135 9.255803 3.729670 4.819526 8.484318 22 C 7.973840 10.081028 4.867851 3.501386 9.183040 23 C 7.832055 10.037443 5.070809 2.586412 9.013137 24 C 6.911538 9.155965 4.228662 3.501482 8.109350 25 C 6.047887 8.245621 2.849227 4.820530 7.316962 26 C 3.619716 4.165591 4.409663 11.309560 4.257385 27 C 3.999040 4.543958 5.166956 11.523269 4.468951 28 C 4.960931 4.962655 6.509670 12.847507 5.122913 29 C 5.548088 5.067736 7.178360 13.907607 5.570606 30 C 5.277850 4.721637 6.658255 13.739233 5.396381 31 C 4.364518 4.257590 5.336226 12.502408 4.760019 32 H 2.094568 2.144718 6.883997 10.893678 1.077452 33 H 3.224338 2.147066 6.088768 12.467183 3.140598 34 H 3.498954 5.419227 1.960036 8.142845 4.746550 35 H 5.062975 5.866218 3.314876 10.914293 6.005416 36 H 7.352393 8.954738 3.340584 7.705764 8.583081 37 H 7.627528 9.513517 4.076027 5.620161 8.860620 38 H 8.843804 10.900986 5.825753 3.483337 10.020866 39 H 7.088633 9.347283 4.861747 3.484027 8.221188 40 H 5.504806 7.690526 2.492039 5.631847 6.768305 41 H 3.953462 4.920325 4.918827 10.748130 4.542338 42 H 6.459387 5.753506 8.246826 14.915408 6.336257 43 H 6.033130 5.189929 7.413491 14.629178 6.054660 44 H 3.283956 3.899513 3.763502 10.633270 4.107162 45 H 2.619193 4.195461 2.695978 8.930533 3.815041 46 H 5.622617 7.075336 2.924494 9.531892 6.711383 47 H 6.651651 7.841266 3.442857 10.486662 7.717979 48 H 5.879073 6.795459 4.132713 11.228076 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053991 4.644567 4.772094 3.903874 4.682844 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730325 8.835640 8.880665 8.881278 9.192116 20 C 7.544536 5.242681 5.249535 4.912653 5.438130 21 C 8.531844 6.310355 6.508815 6.131026 6.724968 22 C 9.485887 7.381367 7.567700 7.321288 7.829314 23 C 9.564048 7.548434 7.584621 7.508221 7.869325 24 C 8.698113 6.686294 6.540811 6.558143 6.809205 25 C 7.652305 5.486145 5.286634 5.199986 5.509007 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024056 3.636015 2.525889 3.554997 3.567799 28 C 4.604453 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081044 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709219 5.898729 34 H 4.706205 2.637007 1.919494 2.478743 3.008485 35 H 4.633970 2.753437 2.157452 1.089591 2.153817 36 H 7.918464 5.584715 5.821821 4.936868 5.688532 37 H 8.708462 6.490280 6.815688 6.306890 7.008872 38 H 10.312391 8.254305 8.534747 8.253611 8.805088 39 H 9.001234 7.130242 6.869235 7.025203 7.145072 40 H 7.109526 4.979116 4.551647 4.566329 4.737923 41 H 4.533141 3.895093 2.722534 3.780233 3.653968 42 H 5.438913 6.153211 5.413663 6.115910 6.037269 43 H 4.436847 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782288 6.560240 11.425892 7.714578 32 H 7.059796 8.502708 7.734119 10.106530 8.040419 33 H 5.473839 7.181829 7.017164 11.439854 8.010376 34 H 2.469333 4.213053 3.202401 7.087680 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971500 9.579679 13.920243 10.585970 43 H 6.474827 8.685090 8.601756 13.554556 9.808967 44 H 3.044471 4.662454 4.599491 9.534988 5.743873 45 H 2.632092 3.930145 3.455481 7.854066 4.314697 46 H 2.745148 4.782148 4.140264 8.473059 5.014229 47 H 2.699054 4.526416 4.395800 9.382494 5.560956 48 H 3.427902 5.713561 5.374888 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053632 8.999000 7.884257 6.673727 27 C 8.706276 9.618474 9.368541 8.137981 7.045790 28 C 10.083272 10.999945 10.732043 9.483132 8.411865 29 C 10.820285 11.833697 11.693544 10.504172 9.355619 30 C 10.279732 11.387009 11.407198 10.315791 9.085075 31 C 8.923790 10.050471 10.126110 9.084360 7.825472 32 H 8.968599 9.532333 9.245855 8.346918 7.705950 33 H 8.977990 10.028283 10.214277 9.379849 8.252108 34 H 5.148613 6.027083 5.843526 4.702645 3.516914 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909715 4.235068 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086425 8.704387 7.417409 6.422628 42 H 11.894831 12.899577 12.733649 11.524868 10.396043 43 H 10.990773 12.148256 12.253186 11.211725 9.951176 44 H 6.708159 7.877769 8.206337 7.444969 6.197158 45 H 5.311045 6.356361 6.568012 5.796249 4.630524 46 H 6.362422 7.338236 7.212564 6.061858 4.842143 47 H 6.749070 7.894654 8.044983 7.085644 5.785044 48 H 7.780549 8.868215 8.852699 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136020 5.710449 6.256636 6.252318 33 H 3.395665 4.310111 4.740012 4.451043 3.559719 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256364 9.528702 9.938638 9.113830 37 H 8.326451 9.154174 10.513562 11.135998 10.473264 38 H 10.034365 10.646036 12.028422 12.830127 12.335304 39 H 8.099994 8.171441 9.468244 10.583397 10.535069 40 H 5.844685 6.096456 7.444656 8.443684 8.269343 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360041 3.611567 4.716427 5.485157 5.324314 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664137 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715402 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390227 5.247607 0.000000 35 H 2.804532 7.004061 4.398960 3.488094 0.000000 36 H 7.763939 9.350276 8.015632 5.249465 5.199872 37 H 9.099214 9.418016 9.050793 5.696294 6.829032 38 H 10.984208 10.354163 10.832731 7.057167 8.936679 39 H 9.376429 8.350506 9.752216 4.963188 8.037914 40 H 7.066503 7.169795 7.724115 2.689792 5.584951 41 H 3.358345 5.063925 5.009577 3.154516 4.414017 42 H 3.376744 6.939968 5.224838 6.904383 5.947381 43 H 2.129402 6.930857 3.786202 6.532395 4.530778 44 H 2.972312 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704675 2.395968 3.255694 46 H 4.353310 7.438582 6.392974 2.552151 3.054041 47 H 4.500931 8.579363 6.691773 3.836273 2.508405 48 H 3.199535 7.594383 5.775812 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844514 10.137681 7.346914 5.421281 42 H 10.993847 12.213993 13.900783 11.565369 9.465192 43 H 9.610823 11.099768 13.062887 11.484740 9.181682 44 H 5.522402 6.720052 8.685344 7.982329 5.776432 45 H 4.826690 5.504144 7.207111 6.317740 4.271520 46 H 5.799775 6.801715 8.358186 6.287586 3.971233 47 H 5.429605 6.936230 8.818148 7.500437 5.133895 48 H 6.718161 8.072205 9.856829 7.990609 5.625315 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436794 6.187904 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841356534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442825717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2685 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2724 401. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000117 0.000005897 0.000002348 2 9 0.000002975 0.000004367 0.000002077 3 9 -0.000002888 -0.000002582 -0.000001340 4 8 -0.000001042 -0.000001393 -0.000000739 5 7 0.000004894 -0.000001383 0.000000198 6 7 0.000004640 -0.000003801 -0.000001095 7 7 0.000007864 -0.000003136 -0.000000270 8 7 -0.000001519 0.000001337 0.000000271 9 7 -0.000003712 -0.000007589 -0.000003427 10 6 0.000006419 -0.000004806 -0.000001219 11 6 0.000006632 -0.000001162 0.000000339 12 6 0.000003305 0.000000665 0.000000608 13 6 0.000000128 0.000000733 0.000000333 14 6 -0.000001170 0.000003315 0.000001111 15 6 -0.000004215 0.000003487 0.000000883 16 6 -0.000000839 0.000003253 0.000001217 17 6 -0.000000345 0.000004177 0.000001590 18 6 -0.000001073 0.000001864 0.000000577 19 6 -0.000003244 -0.000006049 -0.000002701 20 6 -0.000001625 -0.000000238 -0.000000251 21 6 -0.000000895 0.000000033 -0.000000082 22 6 -0.000001394 -0.000001889 -0.000000884 23 6 -0.000002662 -0.000004077 -0.000001911 24 6 -0.000003486 -0.000004311 -0.000002050 25 6 -0.000003006 -0.000002372 -0.000001308 26 6 0.000000175 0.000000810 0.000000387 27 6 -0.000001329 -0.000000949 -0.000000529 28 6 -0.000001432 -0.000000844 -0.000000458 29 6 -0.000000120 0.000000980 0.000000357 30 6 0.000001344 0.000002794 0.000001238 31 6 0.000001397 0.000002751 0.000001238 32 1 0.000006777 -0.000006936 -0.000001937 33 1 0.000007020 0.000000957 0.000001150 34 1 -0.000001388 -0.000001250 -0.000000594 35 1 -0.000000135 0.000004913 0.000001892 36 1 0.000000162 0.000005072 0.000001984 37 1 0.000000221 0.000001657 0.000000679 38 1 -0.000000759 -0.000001687 -0.000000726 39 1 -0.000004552 -0.000005981 -0.000002865 40 1 -0.000003610 -0.000002570 -0.000001428 41 1 -0.000002411 -0.000002384 -0.000001214 42 1 -0.000000256 0.000001008 0.000000352 43 1 0.000002466 0.000004226 0.000001943 44 1 0.000004175 0.000002443 0.000001416 45 1 0.000003227 0.000000072 0.000000411 46 1 -0.000005227 0.000001799 0.000000109 47 1 -0.000005189 0.000005189 0.000001435 48 1 -0.000004418 0.000003589 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007864 RMS 0.000002881 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 0.000000038 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= -1.14D-11 DEPred=-1.32D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.96368996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.330439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103405 6.707356 2 9 0 -1.697000 11.031346 3.033321 3 9 0 2.321674 9.168297 -0.073681 4 8 0 1.177102 8.315079 4.493228 5 7 0 1.079508 11.286945 4.980479 6 7 0 2.365781 11.070336 5.323361 7 7 0 2.157541 13.025842 4.211452 8 7 0 -0.480711 7.326359 6.511798 9 7 0 3.577549 4.015334 12.028168 10 6 0 2.968092 12.140436 4.841982 11 6 0 0.976257 12.449061 4.316290 12 6 0 0.046938 10.313918 5.241100 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258356 8.319588 4.396130 15 6 0 -1.263089 7.089971 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170590 7.374862 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820989 4.525318 11.312749 20 6 0 0.069020 6.385151 8.712402 21 6 0 -0.209789 6.269725 10.078392 22 6 0 0.686044 5.658898 10.933818 23 6 0 1.889908 5.153189 10.432337 24 6 0 2.181797 5.265568 9.070269 25 6 0 1.276020 5.876141 8.223188 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995443 28 6 0 1.318246 9.627101 0.694055 29 6 0 0.425102 10.532919 0.153629 30 6 0 -0.603147 11.000368 0.960312 31 6 0 -0.697122 10.542554 2.259208 32 1 0 4.028952 12.289674 4.956902 33 1 0 0.036023 12.825309 3.949078 34 1 0 0.990441 7.853035 5.328555 35 1 0 -2.085188 8.975607 4.125582 36 1 0 -2.727386 7.232317 8.982245 37 1 0 -1.128346 6.670702 10.482279 38 1 0 0.463846 5.576374 11.987636 39 1 0 3.111379 4.873688 8.683865 40 1 0 1.495474 5.957892 7.169246 41 1 0 1.937458 8.463525 2.382127 42 1 0 0.535742 10.864243 -0.867926 43 1 0 -1.327371 11.713821 0.596297 44 1 0 -0.907524 10.831621 5.209936 45 1 0 0.199416 9.921296 6.243553 46 1 0 -0.412947 6.452166 3.721825 47 1 0 -2.178844 6.518882 3.627762 48 1 0 -1.198192 7.387809 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382840 3.400845 5.619268 3.013125 0.000000 6 N 6.202819 4.663903 5.722565 3.113442 1.348698 7 N 7.487717 4.497054 5.768011 4.819953 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523877 9 N 9.328286 12.567918 13.213061 9.001404 10.430075 10 C 7.365010 5.124882 5.780589 4.238234 2.077108 11 C 6.296681 3.286674 5.643173 4.142639 1.342506 12 C 3.966939 2.903499 5.893535 2.414941 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752913 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955660 4.301391 17 C 1.711817 6.243980 9.474005 4.990199 5.952142 18 C 2.538354 6.275261 8.760106 4.096683 5.467546 19 C 8.171469 11.458165 12.306801 7.973112 9.426028 20 C 3.975386 7.547047 9.487655 4.770105 6.243070 21 C 4.688071 8.632372 10.857006 6.107453 7.267977 22 C 6.059508 9.846824 11.668598 6.984098 8.201949 23 C 6.748948 10.107624 11.255395 6.765992 8.246361 24 C 6.284006 9.205107 9.942971 5.590906 7.361956 25 C 4.971932 7.896183 8.987197 4.457668 6.311147 26 C 5.204326 2.363643 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834386 2.344107 3.602805 4.781377 4.367516 31 C 5.531729 1.355701 4.055130 3.669497 3.334043 32 H 8.284725 6.170095 6.161539 4.913802 3.115324 33 H 6.208103 2.657120 5.897502 4.684051 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133303 10.547550 6.047203 6.851758 37 H 4.410328 8.650176 11.382833 6.624786 7.513596 38 H 6.752839 10.705406 12.721195 8.010954 9.060349 39 H 7.106809 9.641883 9.785801 5.757260 7.679416 40 H 4.915328 7.282698 7.965507 3.580330 5.776031 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888820 43 H 7.270611 2.557633 4.499343 5.745425 5.019595 44 H 3.696774 2.323965 6.411784 3.345492 2.051405 45 H 3.625318 3.890268 6.706596 2.568938 2.057891 46 H 4.223603 4.805384 5.409379 2.567833 5.214088 47 H 3.538159 4.576884 6.401151 3.903553 5.931368 48 H 4.648455 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688503 0.000000 9 N 9.807949 12.012773 7.606753 0.000000 10 C 1.318946 1.355915 6.152875 10.864161 0.000000 11 C 2.201330 1.318749 5.760650 11.720390 2.083028 12 C 2.440485 3.587388 3.289164 9.909675 3.468228 13 C 3.197760 4.419906 2.953627 9.960089 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133020 10.287479 6.726467 16 C 4.972334 6.463632 1.301575 8.865605 6.189591 17 C 6.464738 8.097767 2.300819 7.744352 7.717050 18 C 5.742078 7.617913 1.376355 6.843682 7.046258 19 C 8.883538 11.096283 6.464997 1.159436 9.994123 20 C 6.221870 8.289707 2.455755 5.377742 7.517185 21 C 7.231164 9.255827 3.729673 4.819526 8.484348 22 C 7.973857 10.081040 4.867853 3.501387 9.183057 23 C 7.832031 10.037415 5.070811 2.586412 9.013110 24 C 6.911476 9.155902 4.228662 3.501482 8.109283 25 C 6.047829 8.245564 2.849226 4.820530 7.316902 26 C 3.619709 4.165592 4.409661 11.309556 4.257380 27 C 3.999030 4.543959 5.166956 11.523271 4.468944 28 C 4.960921 4.962655 6.509670 12.847510 5.122904 29 C 5.548079 5.067735 7.178359 13.907606 5.570598 30 C 5.277843 4.721637 6.658253 13.739227 5.396375 31 C 4.364512 4.257590 5.336223 12.502400 4.760015 32 H 2.094568 2.144718 6.883986 10.893635 1.077452 33 H 3.224338 2.147066 6.088761 12.467148 3.140598 34 H 3.498944 5.419222 1.960035 8.142843 4.746542 35 H 5.062973 5.866219 3.314875 10.914292 6.005415 36 H 7.352426 8.954770 3.340584 7.705766 8.583116 37 H 7.627590 9.513576 4.076032 5.620160 8.860685 38 H 8.843842 10.901019 5.825756 3.483337 10.020905 39 H 7.088536 9.347187 4.861746 3.484027 8.221084 40 H 5.504708 7.690436 2.492036 5.631846 6.768206 41 H 3.953452 4.920326 4.918828 10.748135 4.542331 42 H 6.459377 5.753506 8.246826 14.915408 6.336249 43 H 6.033124 5.189928 7.413489 14.629170 6.054655 44 H 3.283957 3.899512 3.763493 10.633247 4.107162 45 H 2.619196 4.195461 2.695965 8.930507 3.815043 46 H 5.622610 7.075335 2.924509 9.531922 6.711378 47 H 6.651647 7.841267 3.442868 10.486689 7.717976 48 H 5.879068 6.795460 4.132723 11.228100 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054014 4.644587 4.772102 3.903873 4.682835 18 C 6.703061 4.263564 4.238173 3.656466 4.325930 19 C 10.730293 8.835619 8.880659 8.881282 9.192137 20 C 7.544527 5.242675 5.249535 4.912655 5.438141 21 C 8.531865 6.310372 6.508827 6.131030 6.724970 22 C 9.485895 7.381375 7.567709 7.321292 7.829321 23 C 9.564023 7.548417 7.584617 7.508225 7.869343 24 C 8.698058 6.686254 6.540794 6.558145 6.809233 25 C 7.652254 5.486106 5.286616 5.199988 5.509033 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024059 3.636015 2.525889 3.554996 3.567797 28 C 4.604455 4.771117 3.793533 4.696151 4.571906 29 C 4.615530 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383945 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703236 4.709225 5.898735 34 H 4.706202 2.637004 1.919493 2.478745 3.008491 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918493 5.584739 5.821831 4.936867 5.688520 37 H 8.708514 6.490321 6.815712 6.306896 7.008866 38 H 10.312417 8.254325 8.534762 8.253616 8.805091 39 H 9.001152 7.130184 6.869208 7.025204 7.145107 40 H 7.109446 4.979053 4.551613 4.566329 4.737961 41 H 4.533144 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153209 5.413662 6.115909 6.037267 43 H 4.436849 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071488 8.466742 7.874490 11.876157 8.738690 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910535 12.681638 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714577 32 H 7.059798 8.502736 7.734125 10.106493 8.040413 33 H 5.473845 7.181849 7.017166 11.439823 8.010367 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800312 6.919760 42 H 7.580172 9.971503 9.579681 13.920244 10.585971 43 H 6.474828 8.685096 8.601757 13.554550 9.808965 44 H 3.044476 4.662476 4.599495 9.534967 5.743867 45 H 2.632096 3.930169 3.455485 7.854042 4.314689 46 H 2.745149 4.782141 4.140271 8.473088 5.014244 47 H 2.699051 4.526399 4.395801 9.382519 5.560967 48 H 3.427902 5.713553 5.374891 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998998 7.884243 6.673712 27 C 8.706290 9.618486 9.368544 8.137972 7.045780 28 C 10.083285 10.999957 10.732047 9.483125 8.411857 29 C 10.820296 11.833707 11.693544 10.504163 9.355609 30 C 10.279742 11.387016 11.407194 10.315777 9.085062 31 C 8.923800 10.050478 10.126106 9.084344 7.825456 32 H 8.968632 9.532353 9.245827 8.346846 7.705886 33 H 8.978006 10.028288 10.214253 9.379799 8.252063 34 H 5.148628 6.027094 5.843526 4.702631 3.516897 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086439 8.704393 7.417403 6.422620 42 H 11.894843 12.899588 12.733650 11.524859 10.396034 43 H 10.990782 12.148262 12.253181 11.211709 9.951162 44 H 6.708173 7.877775 8.206320 7.444933 6.197123 45 H 5.311065 6.356369 6.567992 5.796203 4.630477 46 H 6.362428 7.338248 7.212589 6.061895 4.842178 47 H 6.749065 7.894657 8.045005 7.085681 5.785079 48 H 7.780553 8.868225 8.852719 7.736812 6.467269 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137105 5.136010 5.710437 6.256625 6.252310 33 H 3.395675 4.310120 4.740022 4.451053 3.559729 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256368 9.528705 9.938642 9.113836 37 H 8.326474 9.154197 10.513584 11.136019 10.473285 38 H 10.034380 10.646054 12.028440 12.830143 12.335318 39 H 8.099970 8.171423 9.468228 10.583379 10.535046 40 H 5.844657 6.096433 7.444637 8.443663 8.269320 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795160 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715396 0.000000 33 H 2.933280 4.152841 0.000000 34 H 4.416138 5.390217 5.247607 0.000000 35 H 2.804533 7.004059 4.398966 3.488095 0.000000 36 H 7.763947 9.350313 8.015657 5.249474 5.199871 37 H 9.099236 9.418087 9.050838 5.696318 6.829036 38 H 10.984221 10.354207 10.832752 7.057184 8.936681 39 H 9.376404 8.350392 9.752143 4.963164 8.037910 40 H 7.066476 7.169690 7.724047 2.689753 5.584948 41 H 3.358345 5.063915 5.009586 3.154517 4.414017 42 H 3.376745 6.939956 5.224847 6.904383 5.947381 43 H 2.129402 6.930850 3.786211 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704673 2.395964 3.255694 46 H 4.353307 7.438574 6.392979 2.552159 3.054041 47 H 4.500931 8.579358 6.691779 3.836278 2.508405 48 H 3.199533 7.594377 5.775819 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844537 10.137701 7.346899 5.421260 42 H 10.993851 12.214014 13.900799 11.565352 9.465173 43 H 9.610829 11.099788 13.062899 11.484715 9.181657 44 H 5.522427 6.720090 8.685361 7.982276 5.776377 45 H 4.826718 5.504190 7.207133 6.317674 4.271446 46 H 5.799766 6.801712 8.358194 6.287632 3.971283 47 H 5.429584 6.936210 8.818142 7.500487 5.133949 48 H 6.718150 8.072202 9.856834 7.990644 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436789 6.187900 4.651743 4.332316 47 H 4.719871 6.816330 6.074716 4.766472 4.906619 48 H 3.315582 5.103890 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841249410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442718622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000140 0.000005897 0.000002291 2 9 0.000002966 0.000004442 0.000002050 3 9 -0.000002903 -0.000002566 -0.000001340 4 8 -0.000001195 -0.000001392 -0.000000605 5 7 0.000004933 -0.000001230 -0.000000105 6 7 0.000004875 -0.000003888 -0.000000813 7 7 0.000007417 -0.000003269 -0.000000475 8 7 -0.000001477 0.000001308 0.000000420 9 7 -0.000003684 -0.000007649 -0.000003384 10 6 0.000006445 -0.000004971 -0.000001115 11 6 0.000006619 -0.000000774 0.000000422 12 6 0.000003190 0.000000522 0.000000605 13 6 0.000000383 0.000000832 0.000000337 14 6 -0.000001196 0.000003223 0.000001176 15 6 -0.000004190 0.000003468 0.000000871 16 6 -0.000001015 0.000003306 0.000001135 17 6 -0.000000140 0.000004227 0.000001638 18 6 -0.000001146 0.000001731 0.000000576 19 6 -0.000003270 -0.000005995 -0.000002755 20 6 -0.000001679 -0.000000174 -0.000000290 21 6 -0.000000813 0.000000018 -0.000000095 22 6 -0.000001367 -0.000001849 -0.000000896 23 6 -0.000002774 -0.000004029 -0.000001887 24 6 -0.000003552 -0.000004312 -0.000002131 25 6 -0.000002965 -0.000002429 -0.000001254 26 6 0.000000096 0.000000891 0.000000307 27 6 -0.000001367 -0.000000914 -0.000000510 28 6 -0.000001465 -0.000000819 -0.000000521 29 6 -0.000000131 0.000001002 0.000000387 30 6 0.000001389 0.000002753 0.000001244 31 6 0.000001525 0.000002586 0.000001184 32 1 0.000006830 -0.000006925 -0.000001919 33 1 0.000007127 0.000000842 0.000001182 34 1 -0.000001364 -0.000001191 -0.000000678 35 1 -0.000000133 0.000004896 0.000001912 36 1 0.000000166 0.000005056 0.000002015 37 1 0.000000202 0.000001718 0.000000690 38 1 -0.000000746 -0.000001667 -0.000000757 39 1 -0.000004555 -0.000006015 -0.000002873 40 1 -0.000003623 -0.000002604 -0.000001427 41 1 -0.000002407 -0.000002375 -0.000001202 42 1 -0.000000255 0.000000999 0.000000374 43 1 0.000002444 0.000004240 0.000001932 44 1 0.000004246 0.000002401 0.000001446 45 1 0.000003269 0.000000100 0.000000404 46 1 -0.000005259 0.000001812 0.000000097 47 1 -0.000005183 0.000005194 0.000001433 48 1 -0.000004410 0.000003576 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007649 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000039 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 3.00D-11 DEPred=-1.33D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.09561431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 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-0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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=-1.368783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103434 6.707365 2 9 0 -1.697007 11.031333 3.033309 3 9 0 2.321694 9.168305 -0.073669 4 8 0 1.177109 8.315092 4.493238 5 7 0 1.079489 11.286959 4.980480 6 7 0 2.365761 11.070366 5.323375 7 7 0 2.157510 13.025862 4.211451 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577535 4.015287 12.028152 10 6 0 2.968065 12.140469 4.841994 11 6 0 0.976232 12.449071 4.316284 12 6 0 0.046926 10.313924 5.241099 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258350 8.319582 4.396129 15 6 0 -1.263068 7.089961 3.487267 16 6 0 -1.428186 7.895643 5.824562 17 6 0 -2.170575 7.374892 8.072490 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820979 4.525282 11.312737 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209762 6.269767 10.078399 22 6 0 0.686067 5.658929 10.933822 23 6 0 1.889902 5.153166 10.432328 24 6 0 2.181769 5.265502 9.070252 25 6 0 1.275996 5.876087 8.223175 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995449 28 6 0 1.318259 9.627103 0.694060 29 6 0 0.425111 10.532912 0.153628 30 6 0 -0.603145 11.000357 0.960305 31 6 0 -0.697122 10.542546 2.259201 32 1 0 4.028922 12.289719 4.956923 33 1 0 0.035997 12.825306 3.949061 34 1 0 0.990445 7.853044 5.328562 35 1 0 -2.085185 8.975595 4.125574 36 1 0 -2.727367 7.232359 8.982260 37 1 0 -1.128297 6.670788 10.482295 38 1 0 0.463887 5.576439 11.987647 39 1 0 3.111328 4.873580 8.683839 40 1 0 1.495430 5.957805 7.169226 41 1 0 1.937473 8.463538 2.382139 42 1 0 0.535753 10.864234 -0.867928 43 1 0 -1.327373 11.713802 0.596284 44 1 0 -0.907540 10.831619 5.209930 45 1 0 0.199403 9.921306 6.243553 46 1 0 -0.412925 6.452162 3.721838 47 1 0 -2.178821 6.518867 3.627763 48 1 0 -1.198166 7.387795 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850250 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382809 3.400845 5.619270 3.013126 0.000000 6 N 6.202788 4.663905 5.722575 3.113447 1.348698 7 N 7.487684 4.497052 5.768012 4.819953 2.185708 8 N 2.551088 5.225528 7.390170 2.792945 4.523888 9 N 9.328285 12.567931 13.213054 9.001405 10.430107 10 C 7.364978 5.124883 5.780597 4.238238 2.077108 11 C 6.296649 3.286672 5.643171 4.142637 1.342506 12 C 3.966911 2.903500 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752930 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301387 17 C 1.711817 6.243971 9.474003 4.990191 5.952119 18 C 2.538353 6.275261 8.760103 4.096679 5.467543 19 C 8.171468 11.458177 12.306794 7.973113 9.426057 20 C 3.975386 7.547051 9.487651 4.770102 6.243077 21 C 4.688071 8.632364 10.856992 6.107437 7.267955 22 C 6.059508 9.846820 11.668584 6.984085 8.201938 23 C 6.748946 10.107633 11.255388 6.765992 8.246384 24 C 6.284004 9.205128 9.942974 5.590921 7.362011 25 C 4.971930 7.896203 8.987202 4.457685 6.311199 26 C 5.204318 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367517 31 C 5.531719 1.355701 4.055129 3.669497 3.334044 32 H 8.284693 6.170097 6.161551 4.913807 3.115324 33 H 6.208070 2.657112 5.897493 4.684046 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133293 10.547548 6.047194 6.851728 37 H 4.410330 8.650155 11.382812 6.624759 7.513543 38 H 6.752841 10.705396 12.721175 8.010935 9.060320 39 H 7.106807 9.641914 9.785813 5.757287 7.679497 40 H 4.915324 7.282729 7.965523 3.580369 5.776115 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270602 2.557632 4.499343 5.745425 5.019596 44 H 3.696740 2.323968 6.411785 3.345492 2.051406 45 H 3.625286 3.890270 6.706596 2.568936 2.057891 46 H 4.223618 4.805387 5.409385 2.567834 5.214090 47 H 3.538188 4.576884 6.401153 3.903554 5.931368 48 H 4.648471 3.724715 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688513 0.000000 9 N 9.807984 12.012816 7.606752 0.000000 10 C 1.318946 1.355915 6.152886 10.864202 0.000000 11 C 2.201330 1.318749 5.760660 11.720427 2.083028 12 C 2.440485 3.587388 3.289173 9.909698 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133009 10.287457 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464712 8.097741 2.300820 7.744351 7.717023 18 C 5.742073 7.617909 1.376355 6.843681 7.046253 19 C 8.883569 11.096320 6.464995 1.159436 9.994159 20 C 6.221877 8.289716 2.455755 5.377741 7.517193 21 C 7.231135 9.255802 3.729670 4.819526 8.484318 22 C 7.973840 10.081027 4.867851 3.501386 9.183040 23 C 7.832055 10.037443 5.070809 2.586412 9.013138 24 C 6.911539 9.155966 4.228662 3.501482 8.109352 25 C 6.047889 8.245622 2.849227 4.820530 7.316964 26 C 3.619715 4.165591 4.409663 11.309560 4.257385 27 C 3.999039 4.543959 5.166956 11.523269 4.468951 28 C 4.960930 4.962655 6.509670 12.847507 5.122912 29 C 5.548087 5.067735 7.178360 13.907607 5.570605 30 C 5.277849 4.721636 6.658255 13.739233 5.396380 31 C 4.364517 4.257589 5.336226 12.502407 4.760018 32 H 2.094568 2.144718 6.883997 10.893680 1.077452 33 H 3.224338 2.147066 6.088768 12.467183 3.140598 34 H 3.498954 5.419228 1.960036 8.142845 4.746550 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352393 8.954737 3.340584 7.705764 8.583081 37 H 7.627527 9.513515 4.076027 5.620161 8.860619 38 H 8.843804 10.900986 5.825753 3.483337 10.020866 39 H 7.088634 9.347284 4.861748 3.484027 8.221190 40 H 5.504808 7.690527 2.492039 5.631847 6.768308 41 H 3.953461 4.920326 4.918827 10.748130 4.542337 42 H 6.459385 5.753506 8.246826 14.915408 6.336255 43 H 6.033129 5.189928 7.413491 14.629178 6.054658 44 H 3.283956 3.899512 3.763501 10.633270 4.107162 45 H 2.619193 4.195461 2.695978 8.930533 3.815041 46 H 5.622616 7.075337 2.924494 9.531892 6.711383 47 H 6.651651 7.841266 3.442857 10.486662 7.717979 48 H 5.879073 6.795459 4.132713 11.228076 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053990 4.644567 4.772093 3.903874 4.682844 18 C 6.703058 4.263560 4.238170 3.656465 4.325926 19 C 10.730325 8.835640 8.880665 8.881278 9.192116 20 C 7.544536 5.242680 5.249535 4.912653 5.438130 21 C 8.531843 6.310354 6.508815 6.131026 6.724968 22 C 9.485886 7.381367 7.567700 7.321288 7.829314 23 C 9.564049 7.548433 7.584621 7.508221 7.869325 24 C 8.698114 6.686294 6.540811 6.558143 6.809205 25 C 7.652305 5.486145 5.286634 5.199986 5.509007 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024057 3.636015 2.525889 3.554997 3.567800 28 C 4.604453 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709220 5.898729 34 H 4.706206 2.637007 1.919494 2.478743 3.008485 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918463 5.584714 5.821821 4.936868 5.688532 37 H 8.708461 6.490279 6.815687 6.306890 7.008872 38 H 10.312390 8.254304 8.534746 8.253610 8.805088 39 H 9.001235 7.130243 6.869236 7.025203 7.145072 40 H 7.109527 4.979117 4.551647 4.566329 4.737923 41 H 4.533142 3.895093 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037269 43 H 4.436847 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184338 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782288 6.560240 11.425892 7.714578 32 H 7.059796 8.502709 7.734120 10.106532 8.040420 33 H 5.473839 7.181827 7.017163 11.439853 8.010376 34 H 2.469333 4.213054 3.202401 7.087680 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268089 9.800307 6.919756 42 H 7.580172 9.971500 9.579679 13.920243 10.585970 43 H 6.474827 8.685090 8.601756 13.554556 9.808966 44 H 3.044470 4.662453 4.599491 9.534987 5.743872 45 H 2.632092 3.930144 3.455481 7.854066 4.314697 46 H 2.745148 4.782148 4.140264 8.473059 5.014229 47 H 2.699054 4.526417 4.395800 9.382494 5.560957 48 H 3.427902 5.713562 5.374888 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884257 6.673727 27 C 8.706276 9.618474 9.368541 8.137981 7.045790 28 C 10.083272 10.999945 10.732043 9.483133 8.411866 29 C 10.820285 11.833697 11.693544 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315791 9.085075 31 C 8.923789 10.050471 10.126110 9.084361 7.825472 32 H 8.968600 9.532333 9.245856 8.346920 7.705951 33 H 8.977988 10.028282 10.214277 9.379849 8.252109 34 H 5.148613 6.027082 5.843526 4.702645 3.516914 35 H 6.802561 8.064263 8.377794 7.511426 6.139610 36 H 2.909715 4.235068 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086425 8.704388 7.417409 6.422628 42 H 11.894831 12.899577 12.733649 11.524868 10.396044 43 H 10.990772 12.148255 12.253186 11.211725 9.951176 44 H 6.708157 7.877768 8.206336 7.444969 6.197158 45 H 5.311045 6.356360 6.568012 5.796249 4.630524 46 H 6.362422 7.338236 7.212564 6.061858 4.842142 47 H 6.749071 7.894654 8.044983 7.085644 5.785044 48 H 7.780549 8.868215 8.852699 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137111 5.136019 5.710448 6.256634 6.252317 33 H 3.395666 4.310112 4.740014 4.451044 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256364 9.528702 9.938638 9.113830 37 H 8.326450 9.154174 10.513562 11.135998 10.473264 38 H 10.034365 10.646036 12.028422 12.830127 12.335304 39 H 8.099994 8.171442 9.468244 10.583398 10.535070 40 H 5.844685 6.096456 7.444657 8.443685 8.269344 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611567 4.716428 5.485157 5.324314 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038785 3.795160 4.214833 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715401 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390227 5.247608 0.000000 35 H 2.804532 7.004061 4.398960 3.488094 0.000000 36 H 7.763939 9.350277 8.015630 5.249465 5.199872 37 H 9.099214 9.418016 9.050791 5.696294 6.829032 38 H 10.984208 10.354163 10.832730 7.057167 8.936678 39 H 9.376430 8.350509 9.752217 4.963188 8.037914 40 H 7.066504 7.169798 7.724117 2.689793 5.584951 41 H 3.358345 5.063925 5.009579 3.154516 4.414017 42 H 3.376744 6.939966 5.224839 6.904383 5.947381 43 H 2.129402 6.930855 3.786202 6.532395 4.530778 44 H 2.972312 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704675 2.395968 3.255695 46 H 4.353311 7.438582 6.392974 2.552151 3.054041 47 H 4.500931 8.579363 6.691773 3.836273 2.508405 48 H 3.199535 7.594382 5.775813 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844514 10.137681 7.346914 5.421282 42 H 10.993847 12.213993 13.900783 11.565370 9.465193 43 H 9.610822 11.099767 13.062886 11.484740 9.181682 44 H 5.522401 6.720050 8.685343 7.982329 5.776432 45 H 4.826690 5.504143 7.207110 6.317740 4.271521 46 H 5.799775 6.801715 8.358187 6.287585 3.971233 47 H 5.429605 6.936230 8.818148 7.500437 5.133894 48 H 6.718161 8.072205 9.856829 7.990609 5.625314 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436795 6.187904 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103892 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841485176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442954354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 0.000013 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3444 3303. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3444 3303. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000005895 0.000002351 2 9 0.000002976 0.000004364 0.000002078 3 9 -0.000002887 -0.000002583 -0.000001339 4 8 -0.000001040 -0.000001397 -0.000000745 5 7 0.000004871 -0.000001410 0.000000212 6 7 0.000004622 -0.000003789 -0.000001100 7 7 0.000007896 -0.000003129 -0.000000268 8 7 -0.000001518 0.000001340 0.000000268 9 7 -0.000003710 -0.000007591 -0.000003425 10 6 0.000006419 -0.000004785 -0.000001230 11 6 0.000006645 -0.000001179 0.000000345 12 6 0.000003309 0.000000674 0.000000609 13 6 0.000000118 0.000000740 0.000000335 14 6 -0.000001166 0.000003315 0.000001107 15 6 -0.000004215 0.000003486 0.000000881 16 6 -0.000000835 0.000003255 0.000001216 17 6 -0.000000344 0.000004176 0.000001592 18 6 -0.000001077 0.000001865 0.000000580 19 6 -0.000003243 -0.000006049 -0.000002701 20 6 -0.000001624 -0.000000239 -0.000000254 21 6 -0.000000894 0.000000032 -0.000000082 22 6 -0.000001398 -0.000001889 -0.000000881 23 6 -0.000002664 -0.000004077 -0.000001908 24 6 -0.000003483 -0.000004310 -0.000002054 25 6 -0.000003011 -0.000002369 -0.000001310 26 6 0.000000170 0.000000809 0.000000390 27 6 -0.000001332 -0.000000948 -0.000000527 28 6 -0.000001434 -0.000000839 -0.000000466 29 6 -0.000000119 0.000000978 0.000000360 30 6 0.000001344 0.000002793 0.000001241 31 6 0.000001402 0.000002748 0.000001238 32 1 0.000006772 -0.000006937 -0.000001937 33 1 0.000007015 0.000000960 0.000001147 34 1 -0.000001389 -0.000001252 -0.000000593 35 1 -0.000000133 0.000004912 0.000001892 36 1 0.000000162 0.000005071 0.000001981 37 1 0.000000221 0.000001656 0.000000678 38 1 -0.000000758 -0.000001687 -0.000000728 39 1 -0.000004551 -0.000005981 -0.000002865 40 1 -0.000003609 -0.000002569 -0.000001428 41 1 -0.000002409 -0.000002387 -0.000001213 42 1 -0.000000255 0.000001008 0.000000352 43 1 0.000002466 0.000004227 0.000001943 44 1 0.000004180 0.000002444 0.000001418 45 1 0.000003226 0.000000072 0.000000409 46 1 -0.000005227 0.000001799 0.000000109 47 1 -0.000005189 0.000005190 0.000001435 48 1 -0.000004417 0.000003589 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007896 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000040 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= -3.77D-11 DEPred=-1.37D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.22213529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 -0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 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-3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79844 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75155 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70920 0.00000 0.00000 0.00000 0.00000 1.70920 D18 -0.42943 0.00000 0.00000 0.00000 0.00000 -0.42942 D19 -2.47632 -0.00000 0.00000 0.00000 0.00000 -2.47632 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 0.00000 0.00000 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0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.404846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103404 6.707356 2 9 0 -1.697000 11.031346 3.033321 3 9 0 2.321674 9.168296 -0.073681 4 8 0 1.177102 8.315079 4.493228 5 7 0 1.079508 11.286945 4.980479 6 7 0 2.365781 11.070336 5.323362 7 7 0 2.157542 13.025841 4.211452 8 7 0 -0.480711 7.326359 6.511798 9 7 0 3.577549 4.015334 12.028168 10 6 0 2.968093 12.140435 4.841983 11 6 0 0.976258 12.449061 4.316289 12 6 0 0.046938 10.313918 5.241100 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258356 8.319588 4.396130 15 6 0 -1.263089 7.089971 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170590 7.374861 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820989 4.525318 11.312749 20 6 0 0.069020 6.385151 8.712402 21 6 0 -0.209789 6.269724 10.078391 22 6 0 0.686044 5.658897 10.933817 23 6 0 1.889908 5.153189 10.432337 24 6 0 2.181798 5.265569 9.070269 25 6 0 1.276020 5.876141 8.223188 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995443 28 6 0 1.318246 9.627100 0.694054 29 6 0 0.425102 10.532918 0.153629 30 6 0 -0.603147 11.000368 0.960312 31 6 0 -0.697122 10.542554 2.259208 32 1 0 4.028952 12.289674 4.956904 33 1 0 0.036025 12.825309 3.949077 34 1 0 0.990440 7.853035 5.328555 35 1 0 -2.085189 8.975607 4.125582 36 1 0 -2.727386 7.232317 8.982245 37 1 0 -1.128347 6.670701 10.482279 38 1 0 0.463845 5.576373 11.987636 39 1 0 3.111380 4.873690 8.683866 40 1 0 1.495474 5.957893 7.169246 41 1 0 1.937458 8.463525 2.382127 42 1 0 0.535742 10.864242 -0.867926 43 1 0 -1.327371 11.713821 0.596297 44 1 0 -0.907524 10.831622 5.209936 45 1 0 0.199415 9.921296 6.243553 46 1 0 -0.412947 6.452166 3.721825 47 1 0 -2.178844 6.518882 3.627762 48 1 0 -1.198192 7.387809 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382840 3.400845 5.619268 3.013125 0.000000 6 N 6.202819 4.663904 5.722566 3.113442 1.348698 7 N 7.487718 4.497054 5.768011 4.819952 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523877 9 N 9.328286 12.567918 13.213061 9.001404 10.430075 10 C 7.365010 5.124883 5.780589 4.238234 2.077108 11 C 6.296682 3.286675 5.643172 4.142638 1.342506 12 C 3.966940 2.903499 5.893535 2.414941 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752913 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301391 17 C 1.711817 6.243980 9.474005 4.990199 5.952143 18 C 2.538354 6.275261 8.760106 4.096683 5.467546 19 C 8.171469 11.458165 12.306801 7.973112 9.426028 20 C 3.975386 7.547047 9.487655 4.770105 6.243070 21 C 4.688071 8.632372 10.857006 6.107454 7.267978 22 C 6.059508 9.846824 11.668598 6.984098 8.201950 23 C 6.748948 10.107624 11.255394 6.765992 8.246360 24 C 6.284006 9.205107 9.942971 5.590906 7.361956 25 C 4.971932 7.896183 8.987197 4.457668 6.311147 26 C 5.204326 2.363643 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640698 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834386 2.344107 3.602805 4.781377 4.367516 31 C 5.531729 1.355701 4.055130 3.669497 3.334044 32 H 8.284725 6.170096 6.161540 4.913802 3.115324 33 H 6.208104 2.657120 5.897500 4.684051 2.125844 34 H 4.137666 4.753114 5.717188 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133303 10.547550 6.047204 6.851758 37 H 4.410328 8.650177 11.382834 6.624787 7.513597 38 H 6.752839 10.705407 12.721195 8.010955 9.060349 39 H 7.106809 9.641882 9.785801 5.757259 7.679415 40 H 4.915328 7.282698 7.965506 3.580330 5.776030 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888820 43 H 7.270611 2.557633 4.499343 5.745425 5.019596 44 H 3.696775 2.323965 6.411784 3.345492 2.051405 45 H 3.625318 3.890268 6.706596 2.568938 2.057891 46 H 4.223603 4.805384 5.409379 2.567833 5.214088 47 H 3.538159 4.576884 6.401151 3.903553 5.931368 48 H 4.648455 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688503 0.000000 9 N 9.807949 12.012773 7.606753 0.000000 10 C 1.318946 1.355915 6.152874 10.864160 0.000000 11 C 2.201330 1.318749 5.760650 11.720390 2.083028 12 C 2.440485 3.587388 3.289164 9.909676 3.468228 13 C 3.197760 4.419906 2.953627 9.960089 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133020 10.287479 6.726467 16 C 4.972334 6.463632 1.301575 8.865605 6.189591 17 C 6.464738 8.097767 2.300819 7.744352 7.717050 18 C 5.742077 7.617913 1.376355 6.843682 7.046257 19 C 8.883537 11.096282 6.464997 1.159436 9.994122 20 C 6.221870 8.289707 2.455755 5.377742 7.517185 21 C 7.231164 9.255828 3.729673 4.819526 8.484347 22 C 7.973857 10.081040 4.867853 3.501387 9.183057 23 C 7.832030 10.037414 5.070811 2.586412 9.013110 24 C 6.911474 9.155901 4.228662 3.501482 8.109282 25 C 6.047828 8.245563 2.849226 4.820530 7.316901 26 C 3.619709 4.165592 4.409661 11.309556 4.257381 27 C 3.999031 4.543958 5.166956 11.523271 4.468945 28 C 4.960922 4.962655 6.509670 12.847510 5.122905 29 C 5.548080 5.067736 7.178359 13.907606 5.570599 30 C 5.277844 4.721637 6.658253 13.739227 5.396376 31 C 4.364513 4.257591 5.336223 12.502400 4.760016 32 H 2.094568 2.144718 6.883985 10.893633 1.077452 33 H 3.224338 2.147066 6.088761 12.467148 3.140598 34 H 3.498944 5.419222 1.960035 8.142843 4.746542 35 H 5.062973 5.866220 3.314875 10.914292 6.005415 36 H 7.352426 8.954771 3.340584 7.705767 8.583116 37 H 7.627591 9.513577 4.076032 5.620160 8.860686 38 H 8.843842 10.901020 5.825756 3.483337 10.020905 39 H 7.088535 9.347185 4.861746 3.484027 8.221082 40 H 5.504706 7.690434 2.492036 5.631846 6.768204 41 H 3.953453 4.920325 4.918828 10.748135 4.542331 42 H 6.459378 5.753506 8.246826 14.915408 6.336250 43 H 6.033125 5.189929 7.413489 14.629170 6.054656 44 H 3.283957 3.899512 3.763494 10.633247 4.107162 45 H 2.619195 4.195461 2.695965 8.930507 3.815043 46 H 5.622610 7.075334 2.924510 9.531922 6.711378 47 H 6.651647 7.841267 3.442868 10.486689 7.717976 48 H 5.879068 6.795459 4.132723 11.228100 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054014 4.644588 4.772102 3.903873 4.682835 18 C 6.703061 4.263564 4.238173 3.656466 4.325930 19 C 10.730293 8.835620 8.880659 8.881282 9.192137 20 C 7.544527 5.242675 5.249535 4.912655 5.438141 21 C 8.531865 6.310373 6.508828 6.131030 6.724970 22 C 9.485896 7.381376 7.567709 7.321292 7.829321 23 C 9.564023 7.548417 7.584617 7.508225 7.869343 24 C 8.698057 6.686254 6.540793 6.558145 6.809233 25 C 7.652253 5.486105 5.286615 5.199987 5.509033 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024058 3.636015 2.525889 3.554996 3.567797 28 C 4.604455 4.771117 3.793533 4.696151 4.571906 29 C 4.615530 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383945 3.832050 4.406896 4.702362 31 C 3.265969 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703235 4.709225 5.898735 34 H 4.706201 2.637004 1.919493 2.478745 3.008491 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918494 5.584739 5.821831 4.936867 5.688520 37 H 8.708515 6.490322 6.815713 6.306896 7.008866 38 H 10.312418 8.254326 8.534762 8.253616 8.805091 39 H 9.001151 7.130184 6.869207 7.025204 7.145107 40 H 7.109445 4.979052 4.551612 4.566329 4.737961 41 H 4.533143 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153210 5.413662 6.115909 6.037267 43 H 4.436849 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184337 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071488 8.466742 7.874490 11.876157 8.738690 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910535 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425885 7.714577 32 H 7.059798 8.502736 7.734124 10.106492 8.040412 33 H 5.473845 7.181851 7.017167 11.439823 8.010368 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102208 6.268092 9.800312 6.919760 42 H 7.580172 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685096 8.601757 13.554550 9.808965 44 H 3.044476 4.662476 4.599495 9.534968 5.743867 45 H 2.632096 3.930169 3.455485 7.854043 4.314690 46 H 2.745149 4.782141 4.140271 8.473088 5.014244 47 H 2.699051 4.526399 4.395801 9.382519 5.560966 48 H 3.427902 5.713553 5.374891 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998998 7.884243 6.673712 27 C 8.706290 9.618486 9.368544 8.137972 7.045779 28 C 10.083285 10.999957 10.732046 9.483125 8.411857 29 C 10.820297 11.833708 11.693544 10.504162 9.355609 30 C 10.279742 11.387016 11.407194 10.315777 9.085062 31 C 8.923800 10.050478 10.126106 9.084344 7.825456 32 H 8.968632 9.532352 9.245826 8.346844 7.705884 33 H 8.978007 10.028289 10.214253 9.379799 8.252063 34 H 5.148628 6.027094 5.843526 4.702631 3.516897 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086439 8.704393 7.417403 6.422620 42 H 11.894843 12.899588 12.733650 11.524859 10.396034 43 H 10.990782 12.148262 12.253181 11.211709 9.951162 44 H 6.708174 7.877776 8.206320 7.444933 6.197123 45 H 5.311065 6.356370 6.567992 5.796203 4.630477 46 H 6.362428 7.338248 7.212590 6.061895 4.842178 47 H 6.749065 7.894657 8.045004 7.085681 5.785079 48 H 7.780553 8.868225 8.852719 7.736812 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137106 5.136011 5.710439 6.256627 6.252312 33 H 3.395674 4.310119 4.740021 4.451052 3.559728 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256368 9.528705 9.938642 9.113836 37 H 8.326474 9.154197 10.513584 11.136020 10.473286 38 H 10.034381 10.646054 12.028441 12.830143 12.335318 39 H 8.099969 8.171422 9.468227 10.583378 10.535045 40 H 5.844656 6.096432 7.444636 8.443663 8.269319 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715397 0.000000 33 H 2.933280 4.152841 0.000000 34 H 4.416138 5.390217 5.247607 0.000000 35 H 2.804533 7.004059 4.398966 3.488095 0.000000 36 H 7.763947 9.350312 8.015659 5.249474 5.199871 37 H 9.099236 9.418087 9.050839 5.696318 6.829036 38 H 10.984222 10.354207 10.832753 7.057185 8.936681 39 H 9.376403 8.350390 9.752143 4.963163 8.037910 40 H 7.066476 7.169687 7.724046 2.689752 5.584948 41 H 3.358345 5.063916 5.009585 3.154517 4.414017 42 H 3.376745 6.939958 5.224846 6.904383 5.947381 43 H 2.129402 6.930851 3.786210 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704673 2.395964 3.255694 46 H 4.353307 7.438574 6.392978 2.552159 3.054041 47 H 4.500931 8.579359 6.691779 3.836278 2.508405 48 H 3.199533 7.594377 5.775819 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844537 10.137701 7.346898 5.421259 42 H 10.993851 12.214014 13.900799 11.565352 9.465173 43 H 9.610830 11.099789 13.062899 11.484715 9.181657 44 H 5.522428 6.720091 8.685362 7.982276 5.776377 45 H 4.826719 5.504191 7.207134 6.317674 4.271445 46 H 5.799766 6.801712 8.358194 6.287632 3.971283 47 H 5.429583 6.936209 8.818142 7.500487 5.133949 48 H 6.718150 8.072202 9.856834 7.990644 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371165 6.436789 6.187900 4.651743 4.332316 47 H 4.719871 6.816330 6.074716 4.766472 4.906618 48 H 3.315582 5.103890 4.705186 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841136310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442605526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 -0.000013 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005898 0.000002288 2 9 0.000002965 0.000004445 0.000002049 3 9 -0.000002904 -0.000002565 -0.000001340 4 8 -0.000001198 -0.000001389 -0.000000599 5 7 0.000004955 -0.000001206 -0.000000119 6 7 0.000004892 -0.000003898 -0.000000807 7 7 0.000007386 -0.000003275 -0.000000476 8 7 -0.000001478 0.000001306 0.000000424 9 7 -0.000003686 -0.000007648 -0.000003386 10 6 0.000006445 -0.000004992 -0.000001105 11 6 0.000006607 -0.000000756 0.000000416 12 6 0.000003186 0.000000514 0.000000605 13 6 0.000000393 0.000000825 0.000000336 14 6 -0.000001199 0.000003223 0.000001180 15 6 -0.000004191 0.000003468 0.000000873 16 6 -0.000001019 0.000003304 0.000001136 17 6 -0.000000141 0.000004228 0.000001637 18 6 -0.000001143 0.000001730 0.000000571 19 6 -0.000003270 -0.000005996 -0.000002754 20 6 -0.000001679 -0.000000173 -0.000000287 21 6 -0.000000814 0.000000019 -0.000000095 22 6 -0.000001364 -0.000001848 -0.000000899 23 6 -0.000002774 -0.000004029 -0.000001890 24 6 -0.000003555 -0.000004313 -0.000002129 25 6 -0.000002960 -0.000002432 -0.000001253 26 6 0.000000101 0.000000892 0.000000304 27 6 -0.000001363 -0.000000915 -0.000000512 28 6 -0.000001463 -0.000000824 -0.000000514 29 6 -0.000000131 0.000001004 0.000000385 30 6 0.000001389 0.000002755 0.000001240 31 6 0.000001521 0.000002589 0.000001185 32 1 0.000006835 -0.000006924 -0.000001918 33 1 0.000007131 0.000000838 0.000001184 34 1 -0.000001363 -0.000001189 -0.000000679 35 1 -0.000000134 0.000004896 0.000001913 36 1 0.000000166 0.000005056 0.000002017 37 1 0.000000202 0.000001719 0.000000690 38 1 -0.000000746 -0.000001666 -0.000000755 39 1 -0.000004556 -0.000006016 -0.000002873 40 1 -0.000003623 -0.000002605 -0.000001426 41 1 -0.000002409 -0.000002372 -0.000001204 42 1 -0.000000255 0.000000999 0.000000373 43 1 0.000002444 0.000004239 0.000001933 44 1 0.000004242 0.000002399 0.000001445 45 1 0.000003270 0.000000100 0.000000406 46 1 -0.000005260 0.000001812 0.000000097 47 1 -0.000005183 0.000005194 0.000001433 48 1 -0.000004410 0.000003575 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007648 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000042 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= -6.82D-12 DEPred=-1.40D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.39651340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -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 0.000035 0.000004 NO Predicted change in Energy=-1.463137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103435 6.707365 2 9 0 -1.697007 11.031333 3.033309 3 9 0 2.321695 9.168305 -0.073669 4 8 0 1.177109 8.315092 4.493238 5 7 0 1.079488 11.286959 4.980479 6 7 0 2.365761 11.070366 5.323374 7 7 0 2.157509 13.025863 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577534 4.015286 12.028152 10 6 0 2.968064 12.140469 4.841994 11 6 0 0.976231 12.449071 4.316284 12 6 0 0.046926 10.313923 5.241099 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258350 8.319582 4.396129 15 6 0 -1.263068 7.089961 3.487267 16 6 0 -1.428186 7.895643 5.824562 17 6 0 -2.170575 7.374892 8.072490 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820978 4.525281 11.312737 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209761 6.269768 10.078399 22 6 0 0.686067 5.658930 10.933822 23 6 0 1.889902 5.153165 10.432328 24 6 0 2.181768 5.265501 9.070252 25 6 0 1.275995 5.876085 8.223175 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995449 28 6 0 1.318260 9.627103 0.694060 29 6 0 0.425111 10.532913 0.153628 30 6 0 -0.603145 11.000357 0.960305 31 6 0 -0.697122 10.542546 2.259201 32 1 0 4.028922 12.289720 4.956922 33 1 0 0.035996 12.825306 3.949062 34 1 0 0.990445 7.853044 5.328562 35 1 0 -2.085185 8.975594 4.125574 36 1 0 -2.727367 7.232360 8.982260 37 1 0 -1.128296 6.670790 10.482295 38 1 0 0.463888 5.576440 11.987647 39 1 0 3.111327 4.873578 8.683839 40 1 0 1.495429 5.957803 7.169226 41 1 0 1.937473 8.463538 2.382139 42 1 0 0.535754 10.864234 -0.867928 43 1 0 -1.327373 11.713802 0.596284 44 1 0 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6.243971 9.474003 4.990191 5.952118 18 C 2.538353 6.275260 8.760103 4.096679 5.467543 19 C 8.171468 11.458177 12.306794 7.973113 9.426057 20 C 3.975386 7.547051 9.487651 4.770102 6.243077 21 C 4.688071 8.632363 10.856992 6.107437 7.267954 22 C 6.059508 9.846820 11.668584 6.984085 8.201938 23 C 6.748946 10.107633 11.255388 6.765992 8.246384 24 C 6.284004 9.205128 9.942975 5.590921 7.362012 25 C 4.971930 7.896203 8.987203 4.457685 6.311200 26 C 5.204318 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367517 31 C 5.531719 1.355701 4.055129 3.669497 3.334044 32 H 8.284693 6.170096 6.161550 4.913807 3.115324 33 H 6.208069 2.657112 5.897495 4.684047 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133292 10.547548 6.047194 6.851727 37 H 4.410330 8.650154 11.382812 6.624758 7.513541 38 H 6.752841 10.705396 12.721175 8.010934 9.060320 39 H 7.106807 9.641914 9.785813 5.757287 7.679499 40 H 4.915324 7.282730 7.965523 3.580370 5.776116 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270602 2.557632 4.499343 5.745425 5.019596 44 H 3.696739 2.323968 6.411786 3.345491 2.051406 45 H 3.625286 3.890270 6.706596 2.568936 2.057891 46 H 4.223618 4.805387 5.409386 2.567834 5.214090 47 H 3.538188 4.576884 6.401153 3.903554 5.931368 48 H 4.648472 3.724715 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688514 0.000000 9 N 9.807986 12.012817 7.606752 0.000000 10 C 1.318946 1.355915 6.152886 10.864203 0.000000 11 C 2.201330 1.318749 5.760660 11.720427 2.083029 12 C 2.440485 3.587387 3.289173 9.909698 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133008 10.287457 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464712 8.097741 2.300820 7.744351 7.717023 18 C 5.742073 7.617909 1.376355 6.843681 7.046253 19 C 8.883570 11.096320 6.464995 1.159436 9.994160 20 C 6.221877 8.289716 2.455755 5.377741 7.517193 21 C 7.231135 9.255802 3.729670 4.819526 8.484318 22 C 7.973840 10.081027 4.867851 3.501386 9.183041 23 C 7.832056 10.037444 5.070809 2.586412 9.013140 24 C 6.911541 9.155968 4.228662 3.501482 8.109354 25 C 6.047890 8.245624 2.849227 4.820530 7.316966 26 C 3.619714 4.165591 4.409663 11.309560 4.257384 27 C 3.999038 4.543959 5.166957 11.523270 4.468950 28 C 4.960929 4.962655 6.509670 12.847508 5.122911 29 C 5.548086 5.067735 7.178360 13.907607 5.570604 30 C 5.277848 4.721636 6.658255 13.739233 5.396379 31 C 4.364516 4.257589 5.336226 12.502408 4.760017 32 H 2.094568 2.144718 6.883998 10.893681 1.077452 33 H 3.224338 2.147066 6.088768 12.467183 3.140598 34 H 3.498955 5.419228 1.960036 8.142845 4.746551 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352393 8.954737 3.340584 7.705764 8.583081 37 H 7.627527 9.513514 4.076027 5.620161 8.860618 38 H 8.843804 10.900985 5.825753 3.483337 10.020865 39 H 7.088637 9.347287 4.861748 3.484027 8.221193 40 H 5.504811 7.690530 2.492039 5.631847 6.768310 41 H 3.953460 4.920326 4.918828 10.748130 4.542337 42 H 6.459384 5.753506 8.246826 14.915408 6.336254 43 H 6.033128 5.189927 7.413491 14.629178 6.054657 44 H 3.283956 3.899512 3.763501 10.633269 4.107162 45 H 2.619193 4.195461 2.695978 8.930533 3.815041 46 H 5.622616 7.075337 2.924494 9.531892 6.711384 47 H 6.651651 7.841266 3.442857 10.486662 7.717979 48 H 5.879072 6.795459 4.132713 11.228075 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053989 4.644566 4.772093 3.903874 4.682844 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730326 8.835640 8.880665 8.881278 9.192115 20 C 7.544535 5.242680 5.249535 4.912653 5.438130 21 C 8.531842 6.310353 6.508814 6.131026 6.724968 22 C 9.485885 7.381366 7.567700 7.321288 7.829314 23 C 9.564049 7.548433 7.584621 7.508221 7.869324 24 C 8.698115 6.686294 6.540811 6.558144 6.809205 25 C 7.652306 5.486146 5.286634 5.199986 5.509007 26 C 3.290235 2.527701 1.516850 2.516212 3.004205 27 C 4.024057 3.636015 2.525889 3.554997 3.567800 28 C 4.604454 4.771118 3.793533 4.696152 4.571909 29 C 4.615529 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081815 2.546878 3.134167 3.707935 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709219 5.898729 34 H 4.706206 2.637007 1.919494 2.478743 3.008485 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918462 5.584714 5.821821 4.936868 5.688532 37 H 8.708459 6.490278 6.815687 6.306889 7.008872 38 H 10.312389 8.254303 8.534746 8.253610 8.805089 39 H 9.001237 7.130244 6.869236 7.025203 7.145071 40 H 7.109529 4.979118 4.551648 4.566329 4.737922 41 H 4.533143 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037270 43 H 4.436847 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213365 46 H 6.184338 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738688 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560240 11.425892 7.714578 32 H 7.059797 8.502709 7.734120 10.106533 8.040421 33 H 5.473838 7.181826 7.017162 11.439853 8.010375 34 H 2.469333 4.213053 3.202401 7.087680 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268090 9.800307 6.919756 42 H 7.580172 9.971500 9.579679 13.920243 10.585970 43 H 6.474827 8.685090 8.601756 13.554556 9.808966 44 H 3.044470 4.662452 4.599490 9.534987 5.743872 45 H 2.632092 3.930144 3.455481 7.854066 4.314697 46 H 2.745148 4.782148 4.140264 8.473059 5.014228 47 H 2.699054 4.526417 4.395800 9.382494 5.560957 48 H 3.427902 5.713562 5.374888 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884258 6.673727 27 C 8.706276 9.618474 9.368541 8.137981 7.045790 28 C 10.083272 10.999945 10.732044 9.483133 8.411866 29 C 10.820284 11.833697 11.693544 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315791 9.085076 31 C 8.923789 10.050470 10.126110 9.084361 7.825472 32 H 8.968600 9.532334 9.245858 8.346922 7.705954 33 H 8.977987 10.028281 10.214277 9.379850 8.252109 34 H 5.148613 6.027082 5.843526 4.702645 3.516914 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235068 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086425 8.704388 7.417410 6.422629 42 H 11.894831 12.899577 12.733649 11.524869 10.396044 43 H 10.990772 12.148255 12.253186 11.211725 9.951177 44 H 6.708156 7.877768 8.206336 7.444969 6.197158 45 H 5.311044 6.356360 6.568012 5.796250 4.630524 46 H 6.362422 7.338236 7.212563 6.061858 4.842142 47 H 6.749071 7.894655 8.044983 7.085644 5.785044 48 H 7.780549 8.868215 8.852699 7.736784 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137111 5.136018 5.710447 6.256633 6.252315 33 H 3.395667 4.310113 4.740015 4.451045 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256364 9.528702 9.938638 9.113830 37 H 8.326450 9.154173 10.513561 11.135997 10.473263 38 H 10.034364 10.646036 12.028422 12.830126 12.335304 39 H 8.099995 8.171442 9.468245 10.583399 10.535070 40 H 5.844686 6.096457 7.444658 8.443685 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611568 4.716428 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715400 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390228 5.247608 0.000000 35 H 2.804532 7.004061 4.398959 3.488094 0.000000 36 H 7.763939 9.350277 8.015629 5.249465 5.199872 37 H 9.099213 9.418015 9.050789 5.696293 6.829031 38 H 10.984207 10.354163 10.832728 7.057167 8.936678 39 H 9.376430 8.350512 9.752218 4.963189 8.037914 40 H 7.066504 7.169801 7.724118 2.689793 5.584951 41 H 3.358345 5.063924 5.009580 3.154516 4.414017 42 H 3.376745 6.939964 5.224840 6.904383 5.947381 43 H 2.129402 6.930853 3.786203 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704674 2.395968 3.255695 46 H 4.353311 7.438582 6.392975 2.552151 3.054041 47 H 4.500931 8.579363 6.691773 3.836273 2.508405 48 H 3.199535 7.594382 5.775813 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844513 10.137681 7.346915 5.421283 42 H 10.993847 12.213992 13.900782 11.565370 9.465193 43 H 9.610822 11.099767 13.062886 11.484741 9.181683 44 H 5.522400 6.720049 8.685341 7.982329 5.776433 45 H 4.826689 5.504141 7.207109 6.317741 4.271522 46 H 5.799775 6.801715 8.358187 6.287585 3.971232 47 H 5.429606 6.936231 8.818149 7.500436 5.133894 48 H 6.718162 8.072205 9.856829 7.990608 5.625314 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436795 6.187905 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103893 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841601038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443070212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2001 89. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000119 0.000005894 0.000002353 2 9 0.000002977 0.000004360 0.000002078 3 9 -0.000002887 -0.000002584 -0.000001339 4 8 -0.000001036 -0.000001401 -0.000000751 5 7 0.000004852 -0.000001432 0.000000226 6 7 0.000004606 -0.000003780 -0.000001109 7 7 0.000007926 -0.000003124 -0.000000267 8 7 -0.000001517 0.000001342 0.000000265 9 7 -0.000003708 -0.000007592 -0.000003424 10 6 0.000006419 -0.000004765 -0.000001238 11 6 0.000006656 -0.000001196 0.000000350 12 6 0.000003312 0.000000682 0.000000609 13 6 0.000000107 0.000000745 0.000000336 14 6 -0.000001163 0.000003315 0.000001102 15 6 -0.000004215 0.000003486 0.000000880 16 6 -0.000000831 0.000003257 0.000001215 17 6 -0.000000343 0.000004175 0.000001594 18 6 -0.000001080 0.000001866 0.000000584 19 6 -0.000003243 -0.000006049 -0.000002700 20 6 -0.000001624 -0.000000241 -0.000000256 21 6 -0.000000893 0.000000032 -0.000000083 22 6 -0.000001400 -0.000001890 -0.000000878 23 6 -0.000002664 -0.000004077 -0.000001906 24 6 -0.000003481 -0.000004310 -0.000002056 25 6 -0.000003017 -0.000002365 -0.000001311 26 6 0.000000165 0.000000808 0.000000393 27 6 -0.000001336 -0.000000947 -0.000000525 28 6 -0.000001437 -0.000000834 -0.000000472 29 6 -0.000000119 0.000000975 0.000000362 30 6 0.000001345 0.000002791 0.000001245 31 6 0.000001405 0.000002746 0.000001237 32 1 0.000006768 -0.000006938 -0.000001938 33 1 0.000007011 0.000000964 0.000001146 34 1 -0.000001389 -0.000001254 -0.000000591 35 1 -0.000000131 0.000004912 0.000001892 36 1 0.000000162 0.000005071 0.000001979 37 1 0.000000221 0.000001655 0.000000678 38 1 -0.000000757 -0.000001688 -0.000000730 39 1 -0.000004550 -0.000005981 -0.000002865 40 1 -0.000003609 -0.000002568 -0.000001429 41 1 -0.000002406 -0.000002390 -0.000001211 42 1 -0.000000255 0.000001007 0.000000353 43 1 0.000002466 0.000004227 0.000001942 44 1 0.000004184 0.000002446 0.000001419 45 1 0.000003224 0.000000071 0.000000407 46 1 -0.000005226 0.000001799 0.000000109 47 1 -0.000005190 0.000005190 0.000001435 48 1 -0.000004417 0.000003590 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007926 RMS 0.000002881 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 0.000000043 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= -4.55D-13 DEPred=-1.46D-11 R= 3.11D-02 Trust test= 3.11D-02 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.56622118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000035 0.000004 NO Predicted change in Energy=-1.519385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103404 6.707356 2 9 0 -1.697000 11.031346 3.033321 3 9 0 2.321673 9.168296 -0.073681 4 8 0 1.177102 8.315079 4.493228 5 7 0 1.079508 11.286945 4.980479 6 7 0 2.365781 11.070335 5.323363 7 7 0 2.157543 13.025841 4.211452 8 7 0 -0.480711 7.326359 6.511798 9 7 0 3.577550 4.015334 12.028168 10 6 0 2.968093 12.140435 4.841983 11 6 0 0.976259 12.449060 4.316289 12 6 0 0.046938 10.313918 5.241100 13 6 0 0.063432 9.133610 4.239869 14 6 0 -1.258357 8.319588 4.396130 15 6 0 -1.263089 7.089971 3.487263 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170590 7.374861 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820989 4.525318 11.312749 20 6 0 0.069020 6.385151 8.712402 21 6 0 -0.209789 6.269723 10.078391 22 6 0 0.686043 5.658896 10.933817 23 6 0 1.889908 5.153189 10.432337 24 6 0 2.181798 5.265570 9.070270 25 6 0 1.276021 5.876143 8.223188 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995443 28 6 0 1.318245 9.627100 0.694054 29 6 0 0.425102 10.532918 0.153629 30 6 0 -0.603148 11.000368 0.960312 31 6 0 -0.697122 10.542554 2.259208 32 1 0 4.028953 12.289673 4.956905 33 1 0 0.036026 12.825309 3.949076 34 1 0 0.990440 7.853036 5.328555 35 1 0 -2.085189 8.975608 4.125582 36 1 0 -2.727387 7.232316 8.982245 37 1 0 -1.128348 6.670699 10.482279 38 1 0 0.463844 5.576371 11.987636 39 1 0 3.111381 4.873692 8.683866 40 1 0 1.495475 5.957895 7.169247 41 1 0 1.937457 8.463524 2.382127 42 1 0 0.535742 10.864242 -0.867927 43 1 0 -1.327371 11.713821 0.596297 44 1 0 -0.907523 10.831622 5.209936 45 1 0 0.199415 9.921297 6.243553 46 1 0 -0.412947 6.452166 3.721825 47 1 0 -2.178844 6.518882 3.627762 48 1 0 -1.198193 7.387810 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382841 3.400846 5.619268 3.013125 0.000000 6 N 6.202819 4.663904 5.722567 3.113442 1.348698 7 N 7.487719 4.497055 5.768011 4.819952 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523877 9 N 9.328286 12.567918 13.213061 9.001404 10.430074 10 C 7.365011 5.124883 5.780590 4.238234 2.077108 11 C 6.296683 3.286675 5.643172 4.142638 1.342506 12 C 3.966940 2.903499 5.893535 2.414941 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752913 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301391 17 C 1.711817 6.243980 9.474005 4.990199 5.952143 18 C 2.538354 6.275261 8.760106 4.096683 5.467547 19 C 8.171469 11.458165 12.306801 7.973112 9.426028 20 C 3.975386 7.547047 9.487655 4.770105 6.243070 21 C 4.688071 8.632373 10.857006 6.107454 7.267978 22 C 6.059508 9.846824 11.668598 6.984098 8.201950 23 C 6.748948 10.107624 11.255394 6.765992 8.246360 24 C 6.284006 9.205107 9.942970 5.590906 7.361955 25 C 4.971932 7.896182 8.987196 4.457667 6.311146 26 C 5.204326 2.363643 3.615496 2.349790 2.869534 27 C 6.352254 3.613391 2.343398 2.640698 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929025 30 C 6.834386 2.344107 3.602805 4.781377 4.367516 31 C 5.531729 1.355701 4.055130 3.669497 3.334044 32 H 8.284725 6.170097 6.161541 4.913802 3.115324 33 H 6.208105 2.657120 5.897499 4.684050 2.125844 34 H 4.137666 4.753114 5.717188 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133304 10.547550 6.047204 6.851758 37 H 4.410328 8.650178 11.382834 6.624787 7.513598 38 H 6.752839 10.705408 12.721195 8.010955 9.060350 39 H 7.106809 9.641882 9.785800 5.757259 7.679414 40 H 4.915328 7.282698 7.965505 3.580329 5.776028 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888820 43 H 7.270612 2.557633 4.499343 5.745425 5.019596 44 H 3.696776 2.323965 6.411783 3.345493 2.051405 45 H 3.625318 3.890268 6.706596 2.568938 2.057891 46 H 4.223603 4.805384 5.409378 2.567832 5.214088 47 H 3.538159 4.576884 6.401151 3.903553 5.931368 48 H 4.648455 3.724711 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688503 0.000000 9 N 9.807948 12.012772 7.606753 0.000000 10 C 1.318946 1.355915 6.152874 10.864159 0.000000 11 C 2.201330 1.318749 5.760650 11.720389 2.083028 12 C 2.440485 3.587388 3.289164 9.909676 3.468228 13 C 3.197761 4.419906 2.953627 9.960089 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690630 6.889102 3.133020 10.287480 6.726467 16 C 4.972333 6.463633 1.301575 8.865605 6.189591 17 C 6.464738 8.097768 2.300819 7.744352 7.717050 18 C 5.742077 7.617913 1.376355 6.843682 7.046257 19 C 8.883536 11.096282 6.464997 1.159436 9.994121 20 C 6.221869 8.289707 2.455755 5.377742 7.517184 21 C 7.231164 9.255829 3.729673 4.819526 8.484348 22 C 7.973857 10.081041 4.867853 3.501387 9.183057 23 C 7.832030 10.037414 5.070811 2.586412 9.013109 24 C 6.911473 9.155899 4.228662 3.501482 8.109280 25 C 6.047827 8.245562 2.849226 4.820530 7.316899 26 C 3.619710 4.165592 4.409661 11.309556 4.257381 27 C 3.999031 4.543958 5.166956 11.523271 4.468945 28 C 4.960923 4.962655 6.509670 12.847510 5.122906 29 C 5.548081 5.067736 7.178359 13.907606 5.570600 30 C 5.277845 4.721638 6.658253 13.739227 5.396377 31 C 4.364513 4.257591 5.336223 12.502400 4.760016 32 H 2.094568 2.144718 6.883985 10.893632 1.077452 33 H 3.224338 2.147066 6.088761 12.467148 3.140598 34 H 3.498944 5.419221 1.960035 8.142843 4.746541 35 H 5.062973 5.866220 3.314875 10.914292 6.005416 36 H 7.352426 8.954772 3.340584 7.705767 8.583116 37 H 7.627591 9.513578 4.076032 5.620160 8.860686 38 H 8.843842 10.901020 5.825756 3.483337 10.020905 39 H 7.088532 9.347183 4.861746 3.484027 8.221079 40 H 5.504704 7.690432 2.492036 5.631846 6.768202 41 H 3.953453 4.920325 4.918828 10.748135 4.542331 42 H 6.459379 5.753506 8.246826 14.915408 6.336251 43 H 6.033125 5.189930 7.413489 14.629170 6.054657 44 H 3.283957 3.899512 3.763494 10.633248 4.107162 45 H 2.619195 4.195461 2.695965 8.930507 3.815043 46 H 5.622610 7.075334 2.924510 9.531923 6.711377 47 H 6.651647 7.841267 3.442868 10.486689 7.717976 48 H 5.879069 6.795459 4.132723 11.228100 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054015 4.644588 4.772102 3.903873 4.682834 18 C 6.703062 4.263564 4.238173 3.656466 4.325930 19 C 10.730292 8.835620 8.880659 8.881282 9.192137 20 C 7.544527 5.242675 5.249535 4.912655 5.438141 21 C 8.531866 6.310373 6.508828 6.131030 6.724970 22 C 9.485897 7.381376 7.567709 7.321293 7.829321 23 C 9.564023 7.548417 7.584617 7.508225 7.869344 24 C 8.698056 6.686253 6.540793 6.558145 6.809233 25 C 7.652253 5.486105 5.286615 5.199987 5.509034 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024058 3.636015 2.525889 3.554996 3.567797 28 C 4.604454 4.771118 3.793533 4.696151 4.571906 29 C 4.615530 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383945 3.832050 4.406896 4.702362 31 C 3.265969 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563231 33 H 1.077241 2.824275 3.703235 4.709225 5.898735 34 H 4.706201 2.637004 1.919493 2.478745 3.008492 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918495 5.584740 5.821831 4.936867 5.688520 37 H 8.708516 6.490323 6.815713 6.306896 7.008865 38 H 10.312419 8.254327 8.534762 8.253616 8.805091 39 H 9.001149 7.130183 6.869207 7.025203 7.145108 40 H 7.109443 4.979051 4.551612 4.566329 4.737962 41 H 4.533143 3.895092 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037266 43 H 4.436850 5.042088 4.676263 5.095519 5.453604 44 H 2.638815 1.086271 2.183353 2.663772 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213367 46 H 6.184337 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071487 8.466742 7.874490 11.876157 8.738690 29 C 6.522989 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910536 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425885 7.714577 32 H 7.059798 8.502736 7.734124 10.106490 8.040411 33 H 5.473846 7.181852 7.017167 11.439823 8.010368 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102208 6.268092 9.800312 6.919760 42 H 7.580172 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685097 8.601757 13.554550 9.808965 44 H 3.044477 4.662477 4.599496 9.534968 5.743868 45 H 2.632096 3.930169 3.455485 7.854043 4.314690 46 H 2.745149 4.782141 4.140271 8.473088 5.014245 47 H 2.699051 4.526399 4.395800 9.382519 5.560966 48 H 3.427901 5.713553 5.374891 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998998 7.884243 6.673712 27 C 8.706290 9.618486 9.368543 8.137971 7.045779 28 C 10.083286 10.999958 10.732046 9.483124 8.411856 29 C 10.820297 11.833708 11.693544 10.504162 9.355609 30 C 10.279742 11.387017 11.407194 10.315776 9.085061 31 C 8.923800 10.050478 10.126106 9.084344 7.825456 32 H 8.968632 9.532352 9.245824 8.346842 7.705882 33 H 8.978008 10.028290 10.214253 9.379798 8.252063 34 H 5.148628 6.027094 5.843526 4.702631 3.516897 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086439 8.704393 7.417403 6.422619 42 H 11.894843 12.899588 12.733650 11.524859 10.396034 43 H 10.990783 12.148262 12.253181 11.211709 9.951161 44 H 6.708175 7.877777 8.206321 7.444933 6.197123 45 H 5.311066 6.356370 6.567992 5.796202 4.630476 46 H 6.362428 7.338248 7.212590 6.061895 4.842178 47 H 6.749065 7.894656 8.045004 7.085681 5.785080 48 H 7.780553 8.868225 8.852719 7.736812 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137106 5.136011 5.710440 6.256628 6.252313 33 H 3.395673 4.310118 4.740020 4.451051 3.559728 34 H 3.181703 3.591621 4.973265 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256368 9.528705 9.938642 9.113837 37 H 8.326475 9.154197 10.513584 11.136020 10.473286 38 H 10.034381 10.646055 12.028441 12.830143 12.335319 39 H 8.099969 8.171422 9.468227 10.583378 10.535045 40 H 5.844656 6.096431 7.444635 8.443662 8.269318 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360037 3.611561 4.716421 5.485151 5.324309 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390216 5.247606 0.000000 35 H 2.804533 7.004060 4.398966 3.488095 0.000000 36 H 7.763948 9.350313 8.015660 5.249474 5.199871 37 H 9.099237 9.418088 9.050841 5.696319 6.829036 38 H 10.984222 10.354207 10.832755 7.057185 8.936681 39 H 9.376403 8.350387 9.752141 4.963163 8.037910 40 H 7.066475 7.169685 7.724045 2.689752 5.584947 41 H 3.358345 5.063916 5.009584 3.154517 4.414017 42 H 3.376745 6.939959 5.224846 6.904383 5.947381 43 H 2.129402 6.930852 3.786210 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704674 2.395965 3.255694 46 H 4.353307 7.438574 6.392978 2.552159 3.054041 47 H 4.500931 8.579359 6.691779 3.836278 2.508405 48 H 3.199532 7.594377 5.775818 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844537 10.137701 7.346898 5.421258 42 H 10.993851 12.214015 13.900800 11.565351 9.465172 43 H 9.610830 11.099789 13.062900 11.484714 9.181656 44 H 5.522429 6.720093 8.685363 7.982275 5.776376 45 H 4.826719 5.504192 7.207135 6.317673 4.271444 46 H 5.799765 6.801712 8.358194 6.287632 3.971284 47 H 5.429583 6.936208 8.818141 7.500488 5.133950 48 H 6.718150 8.072201 9.856834 7.990644 5.625350 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715953 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371165 6.436788 6.187900 4.651743 4.332316 47 H 4.719871 6.816329 6.074716 4.766473 4.906618 48 H 3.315582 5.103889 4.705186 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841032489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442501709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000003 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005899 0.000002286 2 9 0.000002963 0.000004449 0.000002048 3 9 -0.000002905 -0.000002564 -0.000001340 4 8 -0.000001202 -0.000001385 -0.000000593 5 7 0.000004974 -0.000001187 -0.000000132 6 7 0.000004907 -0.000003907 -0.000000797 7 7 0.000007358 -0.000003278 -0.000000476 8 7 -0.000001478 0.000001304 0.000000427 9 7 -0.000003689 -0.000007646 -0.000003387 10 6 0.000006445 -0.000005012 -0.000001100 11 6 0.000006598 -0.000000739 0.000000411 12 6 0.000003183 0.000000506 0.000000604 13 6 0.000000405 0.000000821 0.000000335 14 6 -0.000001202 0.000003223 0.000001185 15 6 -0.000004190 0.000003468 0.000000874 16 6 -0.000001022 0.000003302 0.000001137 17 6 -0.000000141 0.000004230 0.000001636 18 6 -0.000001141 0.000001729 0.000000566 19 6 -0.000003268 -0.000005996 -0.000002754 20 6 -0.000001680 -0.000000172 -0.000000284 21 6 -0.000000814 0.000000019 -0.000000095 22 6 -0.000001362 -0.000001847 -0.000000901 23 6 -0.000002774 -0.000004028 -0.000001893 24 6 -0.000003558 -0.000004313 -0.000002128 25 6 -0.000002955 -0.000002435 -0.000001252 26 6 0.000000106 0.000000892 0.000000301 27 6 -0.000001360 -0.000000916 -0.000000515 28 6 -0.000001460 -0.000000829 -0.000000508 29 6 -0.000000132 0.000001007 0.000000382 30 6 0.000001388 0.000002756 0.000001237 31 6 0.000001518 0.000002590 0.000001186 32 1 0.000006839 -0.000006923 -0.000001917 33 1 0.000007135 0.000000835 0.000001186 34 1 -0.000001363 -0.000001186 -0.000000681 35 1 -0.000000136 0.000004896 0.000001913 36 1 0.000000165 0.000005056 0.000002020 37 1 0.000000202 0.000001721 0.000000691 38 1 -0.000000747 -0.000001666 -0.000000754 39 1 -0.000004557 -0.000006016 -0.000002873 40 1 -0.000003623 -0.000002606 -0.000001425 41 1 -0.000002412 -0.000002369 -0.000001205 42 1 -0.000000255 0.000001000 0.000000373 43 1 0.000002444 0.000004239 0.000001933 44 1 0.000004239 0.000002398 0.000001444 45 1 0.000003272 0.000000101 0.000000408 46 1 -0.000005260 0.000001812 0.000000097 47 1 -0.000005183 0.000005194 0.000001432 48 1 -0.000004410 0.000003575 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007646 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000045 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= 8.19D-12 DEPred=-1.52D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.78024819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 -0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00000 -0.00000 1.70920 D18 -0.42942 0.00000 0.00000 -0.00000 -0.00000 -0.42943 D19 -2.47632 0.00000 0.00000 -0.00000 -0.00000 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000036 0.000004 NO Predicted change in Energy=-1.596029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103435 6.707365 2 9 0 -1.697007 11.031332 3.033309 3 9 0 2.321695 9.168305 -0.073669 4 8 0 1.177109 8.315092 4.493238 5 7 0 1.079488 11.286959 4.980479 6 7 0 2.365761 11.070366 5.323374 7 7 0 2.157508 13.025864 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577534 4.015285 12.028152 10 6 0 2.968064 12.140470 4.841993 11 6 0 0.976230 12.449071 4.316284 12 6 0 0.046926 10.313923 5.241099 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319582 4.396129 15 6 0 -1.263068 7.089960 3.487267 16 6 0 -1.428185 7.895643 5.824561 17 6 0 -2.170575 7.374893 8.072490 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820978 4.525281 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209761 6.269770 10.078400 22 6 0 0.686067 5.658931 10.933822 23 6 0 1.889902 5.153165 10.432328 24 6 0 2.181767 5.265499 9.070252 25 6 0 1.275994 5.876084 8.223174 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995449 28 6 0 1.318260 9.627104 0.694060 29 6 0 0.425112 10.532913 0.153628 30 6 0 -0.603145 11.000357 0.960305 31 6 0 -0.697122 10.542546 2.259201 32 1 0 4.028921 12.289721 4.956921 33 1 0 0.035994 12.825306 3.949063 34 1 0 0.990445 7.853043 5.328562 35 1 0 -2.085185 8.975594 4.125574 36 1 0 -2.727366 7.232361 8.982261 37 1 0 -1.128294 6.670793 10.482296 38 1 0 0.463889 5.576442 11.987648 39 1 0 3.111326 4.873575 8.683838 40 1 0 1.495428 5.957801 7.169225 41 1 0 1.937474 8.463538 2.382139 42 1 0 0.535754 10.864235 -0.867928 43 1 0 -1.327373 11.713802 0.596284 44 1 0 -0.907540 10.831618 5.209931 45 1 0 0.199404 9.921305 6.243553 46 1 0 -0.412924 6.452162 3.721839 47 1 0 -2.178820 6.518867 3.627763 48 1 0 -1.198165 7.387794 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850249 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382808 3.400844 5.619270 3.013126 0.000000 6 N 6.202788 4.663904 5.722574 3.113447 1.348698 7 N 7.487682 4.497050 5.768013 4.819954 2.185708 8 N 2.551088 5.225528 7.390170 2.792945 4.523888 9 N 9.328285 12.567931 13.213054 9.001405 10.430108 10 C 7.364977 5.124881 5.780596 4.238238 2.077108 11 C 6.296647 3.286671 5.643172 4.142638 1.342506 12 C 3.966909 2.903500 5.893536 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752931 3.991089 5.463544 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301387 17 C 1.711817 6.243971 9.474003 4.990191 5.952118 18 C 2.538353 6.275260 8.760103 4.096679 5.467542 19 C 8.171468 11.458177 12.306795 7.973113 9.426058 20 C 3.975386 7.547051 9.487651 4.770102 6.243078 21 C 4.688071 8.632363 10.856992 6.107436 7.267953 22 C 6.059508 9.846819 11.668584 6.984084 8.201937 23 C 6.748946 10.107633 11.255388 6.765992 8.246384 24 C 6.284004 9.205129 9.942975 5.590922 7.362013 25 C 4.971930 7.896203 8.987203 4.457686 6.311201 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602773 29 C 7.741320 3.611699 2.347519 4.931171 4.929025 30 C 6.834378 2.344107 3.602805 4.781377 4.367516 31 C 5.531718 1.355701 4.055129 3.669497 3.334044 32 H 8.284692 6.170095 6.161549 4.913808 3.115323 33 H 6.208068 2.657111 5.897496 4.684048 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133292 10.547548 6.047194 6.851727 37 H 4.410330 8.650153 11.382811 6.624758 7.513540 38 H 6.752841 10.705395 12.721175 8.010934 9.060319 39 H 7.106807 9.641915 9.785814 5.757288 7.679501 40 H 4.915324 7.282731 7.965524 3.580371 5.776119 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270602 2.557632 4.499343 5.745425 5.019595 44 H 3.696738 2.323968 6.411786 3.345491 2.051405 45 H 3.625285 3.890270 6.706595 2.568935 2.057891 46 H 4.223619 4.805387 5.409386 2.567834 5.214090 47 H 3.538189 4.576884 6.401153 3.903554 5.931368 48 H 4.648472 3.724715 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688514 0.000000 9 N 9.807987 12.012818 7.606751 0.000000 10 C 1.318946 1.355915 6.152887 10.864205 0.000000 11 C 2.201330 1.318749 5.760660 11.720428 2.083029 12 C 2.440485 3.587387 3.289173 9.909698 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133008 10.287456 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464712 8.097740 2.300820 7.744351 7.717023 18 C 5.742074 7.617909 1.376355 6.843681 7.046253 19 C 8.883571 11.096321 6.464995 1.159436 9.994161 20 C 6.221878 8.289716 2.455755 5.377741 7.517194 21 C 7.231135 9.255801 3.729670 4.819526 8.484317 22 C 7.973840 10.081027 4.867851 3.501386 9.183040 23 C 7.832057 10.037445 5.070809 2.586412 9.013141 24 C 6.911543 9.155970 4.228662 3.501482 8.109356 25 C 6.047892 8.245625 2.849227 4.820530 7.316968 26 C 3.619714 4.165591 4.409664 11.309560 4.257384 27 C 3.999037 4.543959 5.166957 11.523270 4.468950 28 C 4.960928 4.962656 6.509670 12.847508 5.122910 29 C 5.548085 5.067735 7.178360 13.907608 5.570603 30 C 5.277847 4.721635 6.658255 13.739233 5.396378 31 C 4.364516 4.257588 5.336226 12.502408 4.760017 32 H 2.094568 2.144718 6.883999 10.893683 1.077452 33 H 3.224338 2.147066 6.088768 12.467183 3.140598 34 H 3.498955 5.419229 1.960036 8.142845 4.746551 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352393 8.954736 3.340584 7.705764 8.583080 37 H 7.627526 9.513512 4.076027 5.620161 8.860617 38 H 8.843804 10.900984 5.825753 3.483337 10.020865 39 H 7.088640 9.347290 4.861748 3.484027 8.221196 40 H 5.504814 7.690532 2.492039 5.631847 6.768313 41 H 3.953460 4.920327 4.918828 10.748130 4.542337 42 H 6.459383 5.753505 8.246826 14.915408 6.336253 43 H 6.033127 5.189926 7.413491 14.629178 6.054656 44 H 3.283956 3.899512 3.763501 10.633269 4.107162 45 H 2.619193 4.195461 2.695978 8.930533 3.815041 46 H 5.622617 7.075337 2.924494 9.531892 6.711384 47 H 6.651651 7.841266 3.442857 10.486662 7.717979 48 H 5.879072 6.795459 4.132713 11.228075 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053988 4.644566 4.772093 3.903874 4.682844 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730326 8.835640 8.880665 8.881278 9.192115 20 C 7.544535 5.242680 5.249535 4.912653 5.438130 21 C 8.531841 6.310353 6.508814 6.131025 6.724968 22 C 9.485885 7.381365 7.567699 7.321288 7.829314 23 C 9.564049 7.548433 7.584621 7.508221 7.869324 24 C 8.698117 6.686295 6.540812 6.558144 6.809204 25 C 7.652308 5.486146 5.286635 5.199986 5.509006 26 C 3.290235 2.527701 1.516850 2.516213 3.004205 27 C 4.024058 3.636015 2.525889 3.554997 3.567800 28 C 4.604454 4.771118 3.793533 4.696152 4.571909 29 C 4.615529 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081815 2.546878 3.134167 3.707935 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703231 4.709219 5.898730 34 H 4.706207 2.637007 1.919494 2.478743 3.008485 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918461 5.584713 5.821821 4.936868 5.688533 37 H 8.708457 6.490277 6.815686 6.306889 7.008872 38 H 10.312388 8.254302 8.534745 8.253610 8.805089 39 H 9.001239 7.130245 6.869237 7.025203 7.145071 40 H 7.109531 4.979120 4.551649 4.566329 4.737921 41 H 4.533143 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037270 43 H 4.436846 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663769 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184338 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257518 6.734457 27 C 4.827998 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876155 8.738688 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560239 11.425892 7.714578 32 H 7.059797 8.502709 7.734121 10.106535 8.040422 33 H 5.473838 7.181825 7.017162 11.439854 8.010375 34 H 2.469333 4.213053 3.202401 7.087680 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268090 9.800307 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685090 8.601755 13.554557 9.808966 44 H 3.044469 4.662451 4.599489 9.534987 5.743871 45 H 2.632092 3.930143 3.455481 7.854066 4.314697 46 H 2.745148 4.782148 4.140264 8.473059 5.014228 47 H 2.699054 4.526417 4.395800 9.382494 5.560957 48 H 3.427902 5.713562 5.374888 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884258 6.673728 27 C 8.706276 9.618473 9.368542 8.137982 7.045791 28 C 10.083272 10.999945 10.732044 9.483133 8.411866 29 C 10.820284 11.833697 11.693544 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315792 9.085076 31 C 8.923788 10.050470 10.126110 9.084361 7.825473 32 H 8.968600 9.532334 9.245859 8.346925 7.705956 33 H 8.977986 10.028280 10.214277 9.379851 8.252110 34 H 5.148612 6.027082 5.843526 4.702646 3.516915 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086425 8.704388 7.417410 6.422629 42 H 11.894830 12.899577 12.733649 11.524869 10.396045 43 H 10.990772 12.148255 12.253186 11.211726 9.951177 44 H 6.708155 7.877767 8.206336 7.444970 6.197159 45 H 5.311043 6.356359 6.568012 5.796250 4.630525 46 H 6.362422 7.338235 7.212563 6.061857 4.842141 47 H 6.749071 7.894655 8.044983 7.085643 5.785043 48 H 7.780549 8.868215 8.852698 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137110 5.136018 5.710446 6.256632 6.252314 33 H 3.395668 4.310114 4.740016 4.451045 3.559721 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256364 9.528702 9.938637 9.113829 37 H 8.326449 9.154173 10.513561 11.135997 10.473262 38 H 10.034364 10.646035 12.028422 12.830126 12.335303 39 H 8.099995 8.171443 9.468246 10.583399 10.535071 40 H 5.844687 6.096458 7.444658 8.443686 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124720 5.451711 46 H 3.360042 3.611568 4.716429 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912922 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390228 5.247608 0.000000 35 H 2.804532 7.004060 4.398959 3.488094 0.000000 36 H 7.763939 9.350276 8.015627 5.249465 5.199872 37 H 9.099212 9.418014 9.050787 5.696293 6.829031 38 H 10.984207 10.354163 10.832727 7.057167 8.936678 39 H 9.376431 8.350516 9.752220 4.963189 8.037914 40 H 7.066505 7.169804 7.724120 2.689795 5.584951 41 H 3.358345 5.063924 5.009581 3.154516 4.414017 42 H 3.376745 6.939963 5.224841 6.904383 5.947381 43 H 2.129402 6.930852 3.786203 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704674 2.395968 3.255695 46 H 4.353311 7.438583 6.392975 2.552151 3.054041 47 H 4.500932 8.579363 6.691773 3.836273 2.508405 48 H 3.199535 7.594381 5.775813 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942338 2.465913 0.000000 41 H 8.175459 8.844513 10.137681 7.346916 5.421284 42 H 10.993847 12.213992 13.900782 11.565371 9.465194 43 H 9.610822 11.099766 13.062885 11.484741 9.181683 44 H 5.522399 6.720047 8.685340 7.982330 5.776434 45 H 4.826689 5.504140 7.207108 6.317742 4.271524 46 H 5.799775 6.801716 8.358187 6.287584 3.971231 47 H 5.429606 6.936232 8.818149 7.500435 5.133893 48 H 6.718162 8.072206 9.856829 7.990608 5.625313 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436795 6.187905 4.651742 4.332314 47 H 4.719873 6.816331 6.074717 4.766470 4.906618 48 H 3.315581 5.103893 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841703794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443172965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000119 0.000005894 0.000002356 2 9 0.000002978 0.000004357 0.000002080 3 9 -0.000002885 -0.000002585 -0.000001339 4 8 -0.000001031 -0.000001404 -0.000000758 5 7 0.000004834 -0.000001451 0.000000239 6 7 0.000004591 -0.000003773 -0.000001120 7 7 0.000007955 -0.000003122 -0.000000269 8 7 -0.000001517 0.000001343 0.000000262 9 7 -0.000003706 -0.000007593 -0.000003423 10 6 0.000006419 -0.000004745 -0.000001241 11 6 0.000006664 -0.000001212 0.000000355 12 6 0.000003316 0.000000690 0.000000609 13 6 0.000000096 0.000000748 0.000000337 14 6 -0.000001160 0.000003316 0.000001098 15 6 -0.000004215 0.000003486 0.000000878 16 6 -0.000000827 0.000003259 0.000001215 17 6 -0.000000344 0.000004173 0.000001594 18 6 -0.000001081 0.000001867 0.000000588 19 6 -0.000003244 -0.000006049 -0.000002700 20 6 -0.000001624 -0.000000242 -0.000000258 21 6 -0.000000893 0.000000033 -0.000000083 22 6 -0.000001402 -0.000001891 -0.000000876 23 6 -0.000002663 -0.000004078 -0.000001904 24 6 -0.000003478 -0.000004309 -0.000002056 25 6 -0.000003023 -0.000002362 -0.000001312 26 6 0.000000161 0.000000807 0.000000396 27 6 -0.000001338 -0.000000946 -0.000000523 28 6 -0.000001439 -0.000000829 -0.000000477 29 6 -0.000000118 0.000000973 0.000000364 30 6 0.000001345 0.000002789 0.000001247 31 6 0.000001408 0.000002746 0.000001237 32 1 0.000006764 -0.000006939 -0.000001939 33 1 0.000007007 0.000000967 0.000001144 34 1 -0.000001390 -0.000001257 -0.000000589 35 1 -0.000000130 0.000004912 0.000001892 36 1 0.000000163 0.000005071 0.000001977 37 1 0.000000222 0.000001653 0.000000678 38 1 -0.000000757 -0.000001688 -0.000000731 39 1 -0.000004549 -0.000005981 -0.000002865 40 1 -0.000003609 -0.000002567 -0.000001429 41 1 -0.000002404 -0.000002392 -0.000001210 42 1 -0.000000255 0.000001007 0.000000354 43 1 0.000002466 0.000004227 0.000001942 44 1 0.000004186 0.000002447 0.000001419 45 1 0.000003222 0.000000071 0.000000406 46 1 -0.000005226 0.000001799 0.000000109 47 1 -0.000005190 0.000005190 0.000001435 48 1 -0.000004418 0.000003590 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007955 RMS 0.000002882 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 0.000000046 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= 4.09D-12 DEPred=-1.60D-11 R=-2.56D-01 Trust test=-2.56D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.99417630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.672366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103403 6.707355 2 9 0 -1.697000 11.031346 3.033321 3 9 0 2.321673 9.168296 -0.073681 4 8 0 1.177101 8.315079 4.493228 5 7 0 1.079509 11.286944 4.980479 6 7 0 2.365782 11.070335 5.323363 7 7 0 2.157544 13.025840 4.211452 8 7 0 -0.480711 7.326359 6.511799 9 7 0 3.577550 4.015335 12.028168 10 6 0 2.968094 12.140434 4.841984 11 6 0 0.976260 12.449060 4.316289 12 6 0 0.046938 10.313918 5.241100 13 6 0 0.063432 9.133610 4.239869 14 6 0 -1.258357 8.319588 4.396130 15 6 0 -1.263090 7.089971 3.487263 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170590 7.374860 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820989 4.525319 11.312749 20 6 0 0.069020 6.385151 8.712402 21 6 0 -0.209790 6.269722 10.078391 22 6 0 0.686043 5.658895 10.933817 23 6 0 1.889908 5.153190 10.432337 24 6 0 2.181799 5.265572 9.070270 25 6 0 1.276021 5.876144 8.223189 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221566 9.170869 1.995443 28 6 0 1.318245 9.627100 0.694054 29 6 0 0.425101 10.532918 0.153629 30 6 0 -0.603148 11.000368 0.960312 31 6 0 -0.697122 10.542554 2.259208 32 1 0 4.028953 12.289672 4.956905 33 1 0 0.036027 12.825309 3.949075 34 1 0 0.990440 7.853036 5.328555 35 1 0 -2.085189 8.975608 4.125582 36 1 0 -2.727387 7.232315 8.982244 37 1 0 -1.128349 6.670697 10.482278 38 1 0 0.463843 5.576369 11.987635 39 1 0 3.111382 4.873694 8.683866 40 1 0 1.495476 5.957897 7.169247 41 1 0 1.937457 8.463524 2.382127 42 1 0 0.535741 10.864242 -0.867927 43 1 0 -1.327372 11.713821 0.596297 44 1 0 -0.907523 10.831623 5.209936 45 1 0 0.199415 9.921297 6.243553 46 1 0 -0.412948 6.452167 3.721825 47 1 0 -2.178845 6.518882 3.627762 48 1 0 -1.198193 7.387810 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850266 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382842 3.400846 5.619268 3.013125 0.000000 6 N 6.202819 4.663905 5.722568 3.113442 1.348698 7 N 7.487719 4.497056 5.768011 4.819952 2.185708 8 N 2.551088 5.225523 7.390170 2.792944 4.523877 9 N 9.328286 12.567918 13.213061 9.001404 10.430074 10 C 7.365011 5.124884 5.780591 4.238233 2.077108 11 C 6.296684 3.286676 5.643171 4.142637 1.342506 12 C 3.966941 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752912 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301391 17 C 1.711817 6.243981 9.474005 4.990199 5.952144 18 C 2.538354 6.275261 8.760106 4.096683 5.467547 19 C 8.171469 11.458165 12.306801 7.973112 9.426027 20 C 3.975386 7.547047 9.487655 4.770105 6.243070 21 C 4.688071 8.632373 10.857007 6.107454 7.267979 22 C 6.059508 9.846825 11.668598 6.984099 8.201950 23 C 6.748948 10.107624 11.255394 6.765992 8.246360 24 C 6.284006 9.205106 9.942970 5.590905 7.361954 25 C 4.971932 7.896182 8.987196 4.457667 6.311145 26 C 5.204326 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929025 30 C 6.834386 2.344107 3.602805 4.781377 4.367517 31 C 5.531729 1.355701 4.055130 3.669497 3.334044 32 H 8.284725 6.170097 6.161542 4.913801 3.115324 33 H 6.208107 2.657120 5.897498 4.684050 2.125844 34 H 4.137666 4.753114 5.717188 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133304 10.547550 6.047204 6.851759 37 H 4.410328 8.650179 11.382834 6.624788 7.513599 38 H 6.752839 10.705408 12.721195 8.010955 9.060351 39 H 7.106809 9.641881 9.785799 5.757258 7.679412 40 H 4.915328 7.282697 7.965505 3.580328 5.776026 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888821 43 H 7.270612 2.557633 4.499343 5.745425 5.019596 44 H 3.696777 2.323965 6.411783 3.345493 2.051405 45 H 3.625319 3.890268 6.706596 2.568938 2.057891 46 H 4.223603 4.805384 5.409378 2.567832 5.214088 47 H 3.538158 4.576884 6.401150 3.903553 5.931368 48 H 4.648454 3.724711 4.678646 3.272335 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688502 0.000000 9 N 9.807946 12.012771 7.606753 0.000000 10 C 1.318946 1.355915 6.152873 10.864157 0.000000 11 C 2.201330 1.318749 5.760650 11.720389 2.083028 12 C 2.440485 3.587388 3.289164 9.909675 3.468228 13 C 3.197761 4.419905 2.953627 9.960089 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690630 6.889102 3.133020 10.287480 6.726467 16 C 4.972333 6.463633 1.301575 8.865605 6.189591 17 C 6.464738 8.097769 2.300819 7.744352 7.717050 18 C 5.742077 7.617913 1.376355 6.843682 7.046257 19 C 8.883535 11.096281 6.464997 1.159436 9.994120 20 C 6.221869 8.289707 2.455755 5.377742 7.517184 21 C 7.231165 9.255829 3.729673 4.819526 8.484348 22 C 7.973857 10.081041 4.867853 3.501387 9.183057 23 C 7.832029 10.037413 5.070811 2.586412 9.013108 24 C 6.911471 9.155898 4.228662 3.501482 8.109278 25 C 6.047825 8.245561 2.849226 4.820530 7.316897 26 C 3.619710 4.165592 4.409661 11.309556 4.257382 27 C 3.999032 4.543958 5.166956 11.523271 4.468945 28 C 4.960923 4.962655 6.509670 12.847509 5.122906 29 C 5.548082 5.067736 7.178359 13.907606 5.570601 30 C 5.277846 4.721638 6.658253 13.739227 5.396378 31 C 4.364514 4.257592 5.336223 12.502400 4.760017 32 H 2.094568 2.144718 6.883984 10.893630 1.077452 33 H 3.224338 2.147066 6.088761 12.467147 3.140598 34 H 3.498943 5.419221 1.960035 8.142843 4.746541 35 H 5.062973 5.866220 3.314875 10.914292 6.005416 36 H 7.352427 8.954773 3.340584 7.705767 8.583117 37 H 7.627593 9.513580 4.076032 5.620160 8.860688 38 H 8.843843 10.901021 5.825756 3.483337 10.020906 39 H 7.088530 9.347180 4.861746 3.484027 8.221076 40 H 5.504701 7.690429 2.492036 5.631846 6.768199 41 H 3.953453 4.920324 4.918828 10.748135 4.542331 42 H 6.459380 5.753507 8.246825 14.915407 6.336252 43 H 6.033126 5.189931 7.413489 14.629170 6.054658 44 H 3.283957 3.899513 3.763494 10.633248 4.107162 45 H 2.619195 4.195461 2.695965 8.930507 3.815043 46 H 5.622610 7.075334 2.924510 9.531923 6.711377 47 H 6.651647 7.841267 3.442869 10.486689 7.717976 48 H 5.879069 6.795459 4.132724 11.228101 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892143 2.503748 1.499663 2.477767 17 C 7.054016 4.644589 4.772102 3.903873 4.682834 18 C 6.703062 4.263565 4.238173 3.656466 4.325930 19 C 10.730292 8.835620 8.880659 8.881282 9.192137 20 C 7.544527 5.242675 5.249535 4.912655 5.438141 21 C 8.531867 6.310374 6.508828 6.131030 6.724970 22 C 9.485897 7.381377 7.567710 7.321293 7.829321 23 C 9.564022 7.548417 7.584617 7.508225 7.869344 24 C 8.698055 6.686253 6.540793 6.558145 6.809234 25 C 7.652251 5.486104 5.286615 5.199987 5.509034 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024058 3.636015 2.525889 3.554996 3.567797 28 C 4.604454 4.771118 3.793533 4.696151 4.571906 29 C 4.615530 5.106205 4.334308 5.072640 5.081041 30 C 3.981937 4.383945 3.832050 4.406895 4.702362 31 C 3.265969 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563231 33 H 1.077241 2.824275 3.703235 4.709225 5.898734 34 H 4.706201 2.637004 1.919493 2.478745 3.008492 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918496 5.584740 5.821831 4.936867 5.688520 37 H 8.708518 6.490325 6.815714 6.306896 7.008865 38 H 10.312420 8.254328 8.534763 8.253616 8.805091 39 H 9.001147 7.130182 6.869206 7.025203 7.145108 40 H 7.109441 4.979050 4.551611 4.566329 4.737962 41 H 4.533142 3.895092 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037266 43 H 4.436850 5.042088 4.676263 5.095519 5.453604 44 H 2.638816 1.086271 2.183353 2.663772 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213367 46 H 6.184337 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071487 8.466742 7.874490 11.876157 8.738690 29 C 6.522989 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910536 12.681638 9.046930 31 C 4.500261 6.782295 6.560242 11.425885 7.714577 32 H 7.059798 8.502736 7.734123 10.106489 8.040410 33 H 5.473846 7.181853 7.017168 11.439823 8.010369 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076111 2.207480 6.598755 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102208 6.268092 9.800312 6.919760 42 H 7.580172 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685097 8.601757 13.554550 9.808965 44 H 3.044477 4.662478 4.599496 9.534968 5.743868 45 H 2.632096 3.930170 3.455485 7.854043 4.314690 46 H 2.745149 4.782141 4.140271 8.473089 5.014245 47 H 2.699051 4.526398 4.395800 9.382519 5.560966 48 H 3.427901 5.713553 5.374891 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053642 8.998998 7.884242 6.673711 27 C 8.706290 9.618486 9.368543 8.137971 7.045779 28 C 10.083286 10.999958 10.732046 9.483124 8.411856 29 C 10.820297 11.833708 11.693544 10.504161 9.355608 30 C 10.279743 11.387017 11.407194 10.315776 9.085061 31 C 8.923801 10.050479 10.126106 9.084344 7.825455 32 H 8.968632 9.532352 9.245823 8.346839 7.705880 33 H 8.978009 10.028291 10.214253 9.379797 8.252062 34 H 5.148628 6.027095 5.843526 4.702630 3.516896 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704393 7.417402 6.422619 42 H 11.894843 12.899588 12.733650 11.524858 10.396033 43 H 10.990783 12.148263 12.253181 11.211709 9.951161 44 H 6.708176 7.877778 8.206321 7.444932 6.197123 45 H 5.311067 6.356371 6.567992 5.796201 4.630475 46 H 6.362428 7.338249 7.212590 6.061896 4.842179 47 H 6.749064 7.894656 8.045005 7.085682 5.785080 48 H 7.780553 8.868225 8.852719 7.736813 6.467270 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137107 5.136012 5.710440 6.256629 6.252314 33 H 3.395673 4.310117 4.740019 4.451050 3.559727 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938643 9.113837 37 H 8.326475 9.154198 10.513585 11.136021 10.473287 38 H 10.034382 10.646055 12.028441 12.830144 12.335319 39 H 8.099968 8.171421 9.468226 10.583377 10.535044 40 H 5.844655 6.096431 7.444635 8.443661 8.269318 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176688 5.237495 4.263851 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360037 3.611561 4.716421 5.485151 5.324309 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390216 5.247606 0.000000 35 H 2.804533 7.004060 4.398966 3.488095 0.000000 36 H 7.763948 9.350313 8.015661 5.249474 5.199871 37 H 9.099238 9.418089 9.050843 5.696319 6.829037 38 H 10.984223 10.354207 10.832756 7.057185 8.936681 39 H 9.376402 8.350383 9.752140 4.963162 8.037910 40 H 7.066474 7.169682 7.724043 2.689751 5.584947 41 H 3.358345 5.063916 5.009583 3.154517 4.414017 42 H 3.376745 6.939960 5.224845 6.904383 5.947381 43 H 2.129402 6.930853 3.786210 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704674 2.395965 3.255693 46 H 4.353306 7.438574 6.392977 2.552159 3.054041 47 H 4.500931 8.579359 6.691779 3.836278 2.508405 48 H 3.199532 7.594378 5.775818 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844538 10.137702 7.346897 5.421258 42 H 10.993851 12.214015 13.900800 11.565350 9.465171 43 H 9.610830 11.099790 13.062900 11.484713 9.181656 44 H 5.522430 6.720094 8.685364 7.982274 5.776375 45 H 4.826720 5.504194 7.207136 6.317672 4.271443 46 H 5.799765 6.801712 8.358194 6.287633 3.971285 47 H 5.429582 6.936208 8.818141 7.500489 5.133951 48 H 6.718149 8.072201 9.856834 7.990645 5.625350 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715953 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371165 6.436788 6.187899 4.651743 4.332316 47 H 4.719871 6.816329 6.074716 4.766473 4.906618 48 H 3.315582 5.103889 4.705186 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840937774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442406997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1385 186. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005899 0.000002284 2 9 0.000002962 0.000004453 0.000002047 3 9 -0.000002906 -0.000002563 -0.000001340 4 8 -0.000001207 -0.000001382 -0.000000586 5 7 0.000004990 -0.000001169 -0.000000146 6 7 0.000004921 -0.000003913 -0.000000784 7 7 0.000007329 -0.000003280 -0.000000473 8 7 -0.000001479 0.000001303 0.000000430 9 7 -0.000003691 -0.000007646 -0.000003389 10 6 0.000006446 -0.000005033 -0.000001099 11 6 0.000006590 -0.000000723 0.000000405 12 6 0.000003179 0.000000498 0.000000604 13 6 0.000000416 0.000000819 0.000000334 14 6 -0.000001204 0.000003222 0.000001190 15 6 -0.000004190 0.000003468 0.000000875 16 6 -0.000001026 0.000003300 0.000001137 17 6 -0.000000140 0.000004231 0.000001637 18 6 -0.000001140 0.000001727 0.000000562 19 6 -0.000003267 -0.000005997 -0.000002753 20 6 -0.000001680 -0.000000171 -0.000000283 21 6 -0.000000814 0.000000019 -0.000000095 22 6 -0.000001361 -0.000001845 -0.000000903 23 6 -0.000002776 -0.000004027 -0.000001895 24 6 -0.000003560 -0.000004314 -0.000002129 25 6 -0.000002949 -0.000002438 -0.000001250 26 6 0.000000109 0.000000894 0.000000298 27 6 -0.000001358 -0.000000916 -0.000000517 28 6 -0.000001458 -0.000000833 -0.000000504 29 6 -0.000000133 0.000001009 0.000000381 30 6 0.000001388 0.000002758 0.000001235 31 6 0.000001516 0.000002589 0.000001186 32 1 0.000006843 -0.000006922 -0.000001916 33 1 0.000007139 0.000000831 0.000001187 34 1 -0.000001362 -0.000001184 -0.000000684 35 1 -0.000000137 0.000004896 0.000001913 36 1 0.000000165 0.000005056 0.000002022 37 1 0.000000202 0.000001723 0.000000691 38 1 -0.000000747 -0.000001665 -0.000000753 39 1 -0.000004558 -0.000006017 -0.000002873 40 1 -0.000003624 -0.000002607 -0.000001425 41 1 -0.000002414 -0.000002367 -0.000001206 42 1 -0.000000255 0.000001000 0.000000372 43 1 0.000002443 0.000004239 0.000001933 44 1 0.000004237 0.000002396 0.000001443 45 1 0.000003274 0.000000102 0.000000409 46 1 -0.000005261 0.000001812 0.000000097 47 1 -0.000005183 0.000005194 0.000001432 48 1 -0.000004410 0.000003575 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007646 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000048 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.41D-11 DEPred=-1.67D-11 R=-8.43D-01 Trust test=-8.43D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.25096200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.768066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103436 6.707365 2 9 0 -1.697007 11.031332 3.033309 3 9 0 2.321696 9.168306 -0.073669 4 8 0 1.177109 8.315092 4.493238 5 7 0 1.079487 11.286960 4.980479 6 7 0 2.365760 11.070367 5.323373 7 7 0 2.157507 13.025864 4.211452 8 7 0 -0.480709 7.326350 6.511796 9 7 0 3.577534 4.015284 12.028151 10 6 0 2.968063 12.140471 4.841993 11 6 0 0.976228 12.449072 4.316285 12 6 0 0.046926 10.313923 5.241099 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319582 4.396128 15 6 0 -1.263067 7.089960 3.487267 16 6 0 -1.428185 7.895643 5.824561 17 6 0 -2.170574 7.374894 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820978 4.525280 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209760 6.269771 10.078400 22 6 0 0.686068 5.658932 10.933822 23 6 0 1.889902 5.153164 10.432328 24 6 0 2.181766 5.265497 9.070251 25 6 0 1.275993 5.876082 8.223174 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221580 9.170876 1.995449 28 6 0 1.318261 9.627104 0.694060 29 6 0 0.425112 10.532913 0.153628 30 6 0 -0.603145 11.000357 0.960305 31 6 0 -0.697121 10.542546 2.259201 32 1 0 4.028920 12.289722 4.956920 33 1 0 0.035993 12.825306 3.949063 34 1 0 0.990445 7.853043 5.328562 35 1 0 -2.085185 8.975594 4.125573 36 1 0 -2.727366 7.232362 8.982261 37 1 0 -1.128293 6.670795 10.482296 38 1 0 0.463890 5.576445 11.987648 39 1 0 3.111324 4.873571 8.683837 40 1 0 1.495426 5.957798 7.169225 41 1 0 1.937474 8.463538 2.382139 42 1 0 0.535755 10.864235 -0.867928 43 1 0 -1.327373 11.713802 0.596284 44 1 0 -0.907541 10.831618 5.209931 45 1 0 0.199404 9.921305 6.243553 46 1 0 -0.412923 6.452161 3.721839 47 1 0 -2.178820 6.518866 3.627762 48 1 0 -1.198164 7.387794 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850249 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382807 3.400844 5.619269 3.013126 0.000000 6 N 6.202787 4.663904 5.722573 3.113447 1.348698 7 N 7.487681 4.497050 5.768013 4.819954 2.185708 8 N 2.551088 5.225528 7.390170 2.792945 4.523888 9 N 9.328285 12.567931 13.213055 9.001405 10.430109 10 C 7.364976 5.124881 5.780595 4.238238 2.077108 11 C 6.296645 3.286670 5.643173 4.142638 1.342506 12 C 3.966908 2.903500 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752931 3.991090 5.463544 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301387 17 C 1.711817 6.243970 9.474003 4.990191 5.952117 18 C 2.538353 6.275260 8.760103 4.096678 5.467542 19 C 8.171468 11.458177 12.306795 7.973113 9.426059 20 C 3.975386 7.547051 9.487651 4.770102 6.243078 21 C 4.688071 8.632362 10.856992 6.107436 7.267953 22 C 6.059508 9.846819 11.668583 6.984084 8.201937 23 C 6.748946 10.107633 11.255388 6.765992 8.246385 24 C 6.284004 9.205129 9.942976 5.590922 7.362015 25 C 4.971930 7.896204 8.987204 4.457686 6.311202 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602773 29 C 7.741319 3.611699 2.347519 4.931171 4.929025 30 C 6.834377 2.344107 3.602805 4.781377 4.367516 31 C 5.531718 1.355701 4.055129 3.669497 3.334043 32 H 8.284692 6.170094 6.161548 4.913808 3.115323 33 H 6.208066 2.657111 5.897496 4.684048 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133291 10.547548 6.047194 6.851726 37 H 4.410330 8.650152 11.382811 6.624757 7.513538 38 H 6.752841 10.705394 12.721174 8.010933 9.060318 39 H 7.106807 9.641916 9.785815 5.757289 7.679503 40 H 4.915324 7.282732 7.965525 3.580372 5.776121 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270602 2.557632 4.499343 5.745425 5.019595 44 H 3.696737 2.323968 6.411786 3.345491 2.051405 45 H 3.625285 3.890270 6.706595 2.568935 2.057891 46 H 4.223619 4.805387 5.409387 2.567834 5.214091 47 H 3.538190 4.576884 6.401153 3.903554 5.931368 48 H 4.648472 3.724716 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851020 6.688514 0.000000 9 N 9.807988 12.012819 7.606751 0.000000 10 C 1.318946 1.355915 6.152887 10.864206 0.000000 11 C 2.201330 1.318749 5.760660 11.720429 2.083029 12 C 2.440485 3.587387 3.289173 9.909698 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133008 10.287456 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464712 8.097739 2.300820 7.744351 7.717022 18 C 5.742074 7.617909 1.376355 6.843681 7.046253 19 C 8.883572 11.096323 6.464995 1.159436 9.994163 20 C 6.221878 8.289717 2.455755 5.377741 7.517194 21 C 7.231134 9.255800 3.729670 4.819526 8.484317 22 C 7.973840 10.081026 4.867851 3.501386 9.183040 23 C 7.832058 10.037446 5.070809 2.586412 9.013142 24 C 6.911545 9.155972 4.228662 3.501482 8.109358 25 C 6.047894 8.245627 2.849227 4.820530 7.316970 26 C 3.619713 4.165591 4.409664 11.309560 4.257383 27 C 3.999037 4.543959 5.166957 11.523270 4.468949 28 C 4.960928 4.962656 6.509670 12.847508 5.122910 29 C 5.548084 5.067734 7.178360 13.907608 5.570602 30 C 5.277847 4.721635 6.658255 13.739233 5.396377 31 C 4.364515 4.257588 5.336226 12.502408 4.760016 32 H 2.094568 2.144718 6.883999 10.893685 1.077452 33 H 3.224338 2.147066 6.088768 12.467183 3.140598 34 H 3.498955 5.419229 1.960036 8.142845 4.746552 35 H 5.062975 5.866217 3.314876 10.914293 6.005415 36 H 7.352392 8.954734 3.340584 7.705764 8.583080 37 H 7.627524 9.513510 4.076026 5.620161 8.860615 38 H 8.843803 10.900983 5.825753 3.483337 10.020864 39 H 7.088643 9.347293 4.861748 3.484027 8.221199 40 H 5.504817 7.690535 2.492039 5.631847 6.768317 41 H 3.953460 4.920327 4.918828 10.748130 4.542337 42 H 6.459382 5.753505 8.246826 14.915408 6.336252 43 H 6.033126 5.189925 7.413491 14.629179 6.054655 44 H 3.283957 3.899512 3.763500 10.633269 4.107162 45 H 2.619193 4.195461 2.695978 8.930533 3.815041 46 H 5.622617 7.075338 2.924493 9.531891 6.711384 47 H 6.651651 7.841266 3.442857 10.486661 7.717979 48 H 5.879072 6.795459 4.132713 11.228074 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053987 4.644565 4.772093 3.903874 4.682844 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730327 8.835640 8.880665 8.881278 9.192115 20 C 7.544535 5.242680 5.249535 4.912653 5.438130 21 C 8.531840 6.310352 6.508813 6.131025 6.724968 22 C 9.485884 7.381365 7.567699 7.321288 7.829314 23 C 9.564050 7.548434 7.584621 7.508221 7.869324 24 C 8.698118 6.686296 6.540812 6.558144 6.809203 25 C 7.652309 5.486147 5.286635 5.199986 5.509005 26 C 3.290235 2.527701 1.516850 2.516213 3.004205 27 C 4.024058 3.636015 2.525889 3.554998 3.567800 28 C 4.604454 4.771118 3.793533 4.696152 4.571909 29 C 4.615529 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081815 2.546878 3.134167 3.707936 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703231 4.709219 5.898730 34 H 4.706207 2.637007 1.919494 2.478743 3.008485 35 H 4.633969 2.753438 2.157452 1.089591 2.153817 36 H 7.918460 5.584712 5.821820 4.936868 5.688533 37 H 8.708455 6.490275 6.815685 6.306889 7.008873 38 H 10.312386 8.254301 8.534745 8.253610 8.805089 39 H 9.001242 7.130246 6.869238 7.025203 7.145070 40 H 7.109534 4.979121 4.551650 4.566329 4.737920 41 H 4.533144 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037270 43 H 4.436846 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663769 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184339 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257518 6.734457 27 C 4.827999 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876155 8.738688 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135355 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560239 11.425892 7.714578 32 H 7.059797 8.502708 7.734121 10.106537 8.040422 33 H 5.473837 7.181824 7.017161 11.439854 8.010375 34 H 2.469333 4.213053 3.202401 7.087680 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756444 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268090 9.800307 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685089 8.601755 13.554557 9.808966 44 H 3.044469 4.662450 4.599489 9.534987 5.743871 45 H 2.632092 3.930143 3.455480 7.854066 4.314697 46 H 2.745148 4.782148 4.140264 8.473058 5.014228 47 H 2.699054 4.526418 4.395800 9.382493 5.560957 48 H 3.427902 5.713562 5.374887 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999000 7.884258 6.673728 27 C 8.706275 9.618473 9.368542 8.137982 7.045791 28 C 10.083271 10.999945 10.732044 9.483134 8.411867 29 C 10.820284 11.833697 11.693544 10.504174 9.355621 30 C 10.279730 11.387007 11.407198 10.315792 9.085077 31 C 8.923788 10.050470 10.126110 9.084362 7.825473 32 H 8.968599 9.532334 9.245861 8.346928 7.705958 33 H 8.977985 10.028279 10.214277 9.379852 8.252111 34 H 5.148612 6.027082 5.843526 4.702646 3.516915 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086425 8.704388 7.417411 6.422630 42 H 11.894830 12.899576 12.733649 11.524869 10.396045 43 H 10.990771 12.148254 12.253186 11.211726 9.951178 44 H 6.708154 7.877766 8.206335 7.444970 6.197159 45 H 5.311042 6.356358 6.568012 5.796251 4.630526 46 H 6.362422 7.338235 7.212562 6.061856 4.842140 47 H 6.749072 7.894655 8.044983 7.085642 5.785042 48 H 7.780549 8.868215 8.852698 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137110 5.136017 5.710445 6.256631 6.252313 33 H 3.395668 4.310115 4.740016 4.451046 3.559721 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938637 9.113829 37 H 8.326448 9.154172 10.513560 11.135996 10.473261 38 H 10.034363 10.646035 12.028421 12.830125 12.335302 39 H 8.099996 8.171444 9.468246 10.583400 10.535072 40 H 5.844688 6.096459 7.444659 8.443687 8.269346 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124720 5.451711 46 H 3.360043 3.611569 4.716429 5.485159 5.324316 47 H 3.995880 4.610891 5.522438 5.912922 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390229 5.247609 0.000000 35 H 2.804532 7.004060 4.398959 3.488094 0.000000 36 H 7.763938 9.350276 8.015626 5.249465 5.199872 37 H 9.099211 9.418013 9.050785 5.696292 6.829031 38 H 10.984206 10.354162 10.832725 7.057166 8.936678 39 H 9.376432 8.350520 9.752222 4.963190 8.037914 40 H 7.066506 7.169808 7.724122 2.689796 5.584951 41 H 3.358345 5.063924 5.009581 3.154516 4.414017 42 H 3.376745 6.939962 5.224841 6.904383 5.947381 43 H 2.129402 6.930851 3.786203 6.532395 4.530778 44 H 2.972313 5.153516 2.540637 3.533883 2.451021 45 H 4.130951 4.682949 3.704674 2.395968 3.255696 46 H 4.353311 7.438583 6.392975 2.552150 3.054041 47 H 4.500932 8.579363 6.691773 3.836273 2.508405 48 H 3.199536 7.594381 5.775814 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942338 2.465913 0.000000 41 H 8.175459 8.844512 10.137680 7.346917 5.421285 42 H 10.993847 12.213991 13.900781 11.565372 9.465195 43 H 9.610821 11.099765 13.062884 11.484742 9.181684 44 H 5.522398 6.720045 8.685339 7.982331 5.776435 45 H 4.826688 5.504138 7.207107 6.317744 4.271526 46 H 5.799776 6.801716 8.358187 6.287583 3.971230 47 H 5.429607 6.936233 8.818150 7.500434 5.133891 48 H 6.718162 8.072206 9.856829 7.990607 5.625312 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436796 6.187905 4.651742 4.332314 47 H 4.719873 6.816331 6.074717 4.766470 4.906618 48 H 3.315581 5.103893 4.705191 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841794617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443263784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2826 1454. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 386. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 0.000005893 0.000002358 2 9 0.000002980 0.000004353 0.000002081 3 9 -0.000002884 -0.000002586 -0.000001339 4 8 -0.000001025 -0.000001407 -0.000000764 5 7 0.000004819 -0.000001468 0.000000254 6 7 0.000004577 -0.000003768 -0.000001135 7 7 0.000007984 -0.000003121 -0.000000273 8 7 -0.000001517 0.000001344 0.000000259 9 7 -0.000003704 -0.000007593 -0.000003422 10 6 0.000006417 -0.000004723 -0.000001239 11 6 0.000006671 -0.000001228 0.000000362 12 6 0.000003320 0.000000699 0.000000609 13 6 0.000000084 0.000000750 0.000000338 14 6 -0.000001158 0.000003317 0.000001093 15 6 -0.000004215 0.000003486 0.000000878 16 6 -0.000000823 0.000003261 0.000001215 17 6 -0.000000346 0.000004171 0.000001593 18 6 -0.000001081 0.000001870 0.000000591 19 6 -0.000003244 -0.000006049 -0.000002700 20 6 -0.000001623 -0.000000243 -0.000000259 21 6 -0.000000894 0.000000033 -0.000000084 22 6 -0.000001404 -0.000001892 -0.000000874 23 6 -0.000002662 -0.000004079 -0.000001902 24 6 -0.000003475 -0.000004309 -0.000002056 25 6 -0.000003028 -0.000002359 -0.000001314 26 6 0.000000158 0.000000805 0.000000400 27 6 -0.000001340 -0.000000946 -0.000000521 28 6 -0.000001441 -0.000000825 -0.000000481 29 6 -0.000000118 0.000000970 0.000000366 30 6 0.000001345 0.000002788 0.000001250 31 6 0.000001408 0.000002747 0.000001237 32 1 0.000006760 -0.000006940 -0.000001940 33 1 0.000007003 0.000000972 0.000001142 34 1 -0.000001390 -0.000001260 -0.000000586 35 1 -0.000000129 0.000004912 0.000001891 36 1 0.000000163 0.000005071 0.000001975 37 1 0.000000222 0.000001651 0.000000677 38 1 -0.000000757 -0.000001689 -0.000000731 39 1 -0.000004549 -0.000005980 -0.000002865 40 1 -0.000003608 -0.000002566 -0.000001430 41 1 -0.000002402 -0.000002395 -0.000001209 42 1 -0.000000255 0.000001007 0.000000354 43 1 0.000002467 0.000004227 0.000001942 44 1 0.000004187 0.000002449 0.000001420 45 1 0.000003220 0.000000070 0.000000405 46 1 -0.000005225 0.000001799 0.000000110 47 1 -0.000005190 0.000005190 0.000001436 48 1 -0.000004418 0.000003591 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007984 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000050 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= -9.55D-12 DEPred=-1.77D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.51314498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 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-0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.865207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902696 8.103403 6.707355 2 9 0 -1.697000 11.031346 3.033321 3 9 0 2.321672 9.168295 -0.073681 4 8 0 1.177101 8.315079 4.493228 5 7 0 1.079509 11.286944 4.980479 6 7 0 2.365782 11.070334 5.323364 7 7 0 2.157546 13.025839 4.211452 8 7 0 -0.480711 7.326360 6.511799 9 7 0 3.577550 4.015336 12.028168 10 6 0 2.968095 12.140433 4.841984 11 6 0 0.976261 12.449060 4.316288 12 6 0 0.046938 10.313918 5.241100 13 6 0 0.063432 9.133611 4.239869 14 6 0 -1.258357 8.319589 4.396130 15 6 0 -1.263090 7.089972 3.487263 16 6 0 -1.428191 7.895643 5.824562 17 6 0 -2.170591 7.374860 8.072479 18 6 0 -0.877311 7.027773 7.795507 19 6 0 2.820990 4.525320 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209791 6.269721 10.078391 22 6 0 0.686042 5.658894 10.933817 23 6 0 1.889909 5.153190 10.432337 24 6 0 2.181800 5.265574 9.070270 25 6 0 1.276022 5.876146 8.223189 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221566 9.170869 1.995443 28 6 0 1.318244 9.627100 0.694054 29 6 0 0.425101 10.532918 0.153629 30 6 0 -0.603148 11.000368 0.960312 31 6 0 -0.697122 10.542554 2.259208 32 1 0 4.028954 12.289671 4.956906 33 1 0 0.036028 12.825308 3.949075 34 1 0 0.990440 7.853036 5.328555 35 1 0 -2.085189 8.975608 4.125583 36 1 0 -2.727387 7.232314 8.982244 37 1 0 -1.128350 6.670694 10.482278 38 1 0 0.463842 5.576367 11.987635 39 1 0 3.111384 4.873698 8.683867 40 1 0 1.495478 5.957900 7.169248 41 1 0 1.937457 8.463524 2.382127 42 1 0 0.535741 10.864241 -0.867927 43 1 0 -1.327372 11.713821 0.596297 44 1 0 -0.907523 10.831623 5.209935 45 1 0 0.199415 9.921297 6.243553 46 1 0 -0.412948 6.452167 3.721824 47 1 0 -2.178845 6.518883 3.627762 48 1 0 -1.198194 7.387810 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850266 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784838 0.000000 5 N 5.382843 3.400846 5.619268 3.013124 0.000000 6 N 6.202820 4.663905 5.722568 3.113441 1.348698 7 N 7.487721 4.497056 5.768011 4.819951 2.185708 8 N 2.551088 5.225523 7.390170 2.792944 4.523876 9 N 9.328287 12.567918 13.213061 9.001404 10.430073 10 C 7.365012 5.124885 5.780591 4.238233 2.077108 11 C 6.296685 3.286676 5.643171 4.142637 1.342506 12 C 3.966942 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752912 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301391 17 C 1.711817 6.243981 9.474005 4.990200 5.952144 18 C 2.538354 6.275261 8.760105 4.096683 5.467547 19 C 8.171469 11.458165 12.306801 7.973112 9.426026 20 C 3.975386 7.547047 9.487655 4.770105 6.243070 21 C 4.688071 8.632374 10.857007 6.107455 7.267980 22 C 6.059508 9.846825 11.668598 6.984099 8.201951 23 C 6.748948 10.107624 11.255394 6.765992 8.246359 24 C 6.284006 9.205106 9.942969 5.590905 7.361952 25 C 4.971932 7.896181 8.987196 4.457666 6.311143 26 C 5.204326 2.363643 3.615496 2.349790 2.869535 27 C 6.352255 3.613391 2.343398 2.640698 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741325 3.611699 2.347519 4.931170 4.929025 30 C 6.834386 2.344107 3.602805 4.781377 4.367517 31 C 5.531730 1.355701 4.055130 3.669497 3.334044 32 H 8.284726 6.170098 6.161542 4.913801 3.115324 33 H 6.208108 2.657121 5.897497 4.684049 2.125844 34 H 4.137666 4.753114 5.717188 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133304 10.547550 6.047204 6.851760 37 H 4.410328 8.650180 11.382835 6.624789 7.513601 38 H 6.752839 10.705409 12.721196 8.010956 9.060352 39 H 7.106810 9.641880 9.785799 5.757257 7.679409 40 H 4.915329 7.282696 7.965504 3.580327 5.776024 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888821 43 H 7.270612 2.557633 4.499343 5.745425 5.019597 44 H 3.696778 2.323965 6.411783 3.345493 2.051405 45 H 3.625319 3.890268 6.706596 2.568938 2.057891 46 H 4.223602 4.805384 5.409377 2.567832 5.214088 47 H 3.538157 4.576884 6.401150 3.903553 5.931368 48 H 4.648454 3.724711 4.678646 3.272335 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851004 6.688502 0.000000 9 N 9.807945 12.012770 7.606753 0.000000 10 C 1.318946 1.355915 6.152873 10.864156 0.000000 11 C 2.201330 1.318749 5.760650 11.720388 2.083028 12 C 2.440485 3.587388 3.289163 9.909675 3.468228 13 C 3.197761 4.419905 2.953627 9.960089 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690630 6.889102 3.133020 10.287480 6.726467 16 C 4.972333 6.463633 1.301575 8.865606 6.189591 17 C 6.464739 8.097769 2.300819 7.744353 7.717051 18 C 5.742077 7.617913 1.376355 6.843682 7.046257 19 C 8.883534 11.096280 6.464997 1.159436 9.994118 20 C 6.221868 8.289707 2.455755 5.377742 7.517183 21 C 7.231165 9.255830 3.729673 4.819526 8.484349 22 C 7.973857 10.081041 4.867854 3.501387 9.183057 23 C 7.832028 10.037412 5.070811 2.586412 9.013107 24 C 6.911469 9.155896 4.228662 3.501482 8.109276 25 C 6.047823 8.245559 2.849226 4.820530 7.316895 26 C 3.619711 4.165592 4.409661 11.309556 4.257382 27 C 3.999032 4.543958 5.166956 11.523270 4.468946 28 C 4.960924 4.962655 6.509669 12.847509 5.122907 29 C 5.548082 5.067736 7.178359 13.907606 5.570602 30 C 5.277846 4.721639 6.658253 13.739227 5.396379 31 C 4.364514 4.257592 5.336223 12.502400 4.760017 32 H 2.094568 2.144718 6.883983 10.893628 1.077452 33 H 3.224338 2.147066 6.088761 12.467147 3.140598 34 H 3.498943 5.419221 1.960035 8.142843 4.746540 35 H 5.062973 5.866220 3.314875 10.914292 6.005416 36 H 7.352427 8.954774 3.340584 7.705767 8.583117 37 H 7.627594 9.513582 4.076032 5.620160 8.860690 38 H 8.843843 10.901023 5.825756 3.483338 10.020907 39 H 7.088527 9.347177 4.861746 3.484027 8.221073 40 H 5.504698 7.690426 2.492036 5.631846 6.768196 41 H 3.953454 4.920324 4.918828 10.748135 4.542331 42 H 6.459381 5.753507 8.246825 14.915407 6.336252 43 H 6.033127 5.189931 7.413489 14.629170 6.054659 44 H 3.283957 3.899513 3.763494 10.633248 4.107162 45 H 2.619195 4.195461 2.695965 8.930507 3.815043 46 H 5.622610 7.075333 2.924510 9.531924 6.711377 47 H 6.651647 7.841267 3.442869 10.486689 7.717976 48 H 5.879069 6.795459 4.132724 11.228101 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892143 2.503748 1.499663 2.477767 17 C 7.054017 4.644590 4.772103 3.903873 4.682834 18 C 6.703062 4.263565 4.238173 3.656466 4.325930 19 C 10.730291 8.835619 8.880659 8.881282 9.192138 20 C 7.544527 5.242675 5.249535 4.912656 5.438141 21 C 8.531868 6.310375 6.508829 6.131030 6.724970 22 C 9.485898 7.381377 7.567710 7.321293 7.829321 23 C 9.564022 7.548417 7.584617 7.508225 7.869344 24 C 8.698054 6.686252 6.540792 6.558145 6.809234 25 C 7.652250 5.486103 5.286614 5.199987 5.509035 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024057 3.636015 2.525888 3.554996 3.567797 28 C 4.604453 4.771118 3.793533 4.696150 4.571906 29 C 4.615530 5.106205 4.334308 5.072640 5.081041 30 C 3.981937 4.383945 3.832050 4.406895 4.702362 31 C 3.265969 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703235 4.709225 5.898734 34 H 4.706200 2.637003 1.919493 2.478745 3.008492 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918497 5.584741 5.821832 4.936867 5.688519 37 H 8.708520 6.490326 6.815715 6.306897 7.008865 38 H 10.312422 8.254329 8.534763 8.253616 8.805091 39 H 9.001144 7.130180 6.869205 7.025203 7.145109 40 H 7.109439 4.979048 4.551610 4.566329 4.737963 41 H 4.533142 3.895092 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037266 43 H 4.436850 5.042088 4.676263 5.095519 5.453604 44 H 2.638816 1.086271 2.183353 2.663772 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213367 46 H 6.184336 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709049 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827998 7.187681 6.529846 10.533351 7.362482 28 C 6.071487 8.466742 7.874490 11.876157 8.738690 29 C 6.522989 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910536 12.681638 9.046930 31 C 4.500261 6.782295 6.560242 11.425885 7.714577 32 H 7.059798 8.502736 7.734123 10.106487 8.040410 33 H 5.473846 7.181854 7.017168 11.439822 8.010369 34 H 2.469335 4.213061 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076110 2.207480 6.598755 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102208 6.268092 9.800312 6.919760 42 H 7.580172 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685097 8.601757 13.554550 9.808965 44 H 3.044478 4.662479 4.599497 9.534968 5.743869 45 H 2.632096 3.930170 3.455486 7.854042 4.314690 46 H 2.745149 4.782140 4.140271 8.473089 5.014245 47 H 2.699051 4.526398 4.395800 9.382519 5.560966 48 H 3.427901 5.713552 5.374891 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998998 7.884242 6.673711 27 C 8.706290 9.618487 9.368543 8.137970 7.045778 28 C 10.083286 10.999958 10.732046 9.483124 8.411855 29 C 10.820298 11.833708 11.693544 10.504161 9.355608 30 C 10.279743 11.387017 11.407194 10.315776 9.085060 31 C 8.923801 10.050479 10.126106 9.084343 7.825455 32 H 8.968632 9.532352 9.245821 8.346837 7.705877 33 H 8.978011 10.028292 10.214253 9.379796 8.252061 34 H 5.148629 6.027095 5.843526 4.702630 3.516896 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704393 7.417402 6.422619 42 H 11.894844 12.899589 12.733650 11.524858 10.396033 43 H 10.990783 12.148263 12.253181 11.211708 9.951160 44 H 6.708177 7.877779 8.206321 7.444932 6.197122 45 H 5.311068 6.356372 6.567992 5.796201 4.630474 46 H 6.362428 7.338249 7.212591 6.061897 4.842180 47 H 6.749064 7.894656 8.045005 7.085683 5.785081 48 H 7.780553 8.868225 8.852720 7.736813 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137107 5.136012 5.710441 6.256630 6.252315 33 H 3.395672 4.310117 4.740018 4.451050 3.559727 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938643 9.113837 37 H 8.326476 9.154199 10.513586 11.136022 10.473288 38 H 10.034382 10.646056 12.028442 12.830144 12.335320 39 H 8.099967 8.171420 9.468225 10.583376 10.535043 40 H 5.844654 6.096430 7.444634 8.443661 8.269317 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263850 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360037 3.611561 4.716420 5.485150 5.324309 47 H 3.995879 4.610889 5.522435 5.912919 5.448103 48 H 2.664136 3.038785 3.795159 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390215 5.247606 0.000000 35 H 2.804533 7.004060 4.398967 3.488095 0.000000 36 H 7.763948 9.350313 8.015663 5.249474 5.199871 37 H 9.099239 9.418090 9.050845 5.696320 6.829037 38 H 10.984223 10.354208 10.832757 7.057186 8.936681 39 H 9.376401 8.350379 9.752137 4.963162 8.037910 40 H 7.066473 7.169678 7.724041 2.689749 5.584947 41 H 3.358345 5.063916 5.009583 3.154517 4.414017 42 H 3.376745 6.939961 5.224844 6.904383 5.947381 43 H 2.129402 6.930854 3.786210 6.532395 4.530778 44 H 2.972310 5.153517 2.540638 3.533881 2.451022 45 H 4.130950 4.682951 3.704674 2.395965 3.255693 46 H 4.353306 7.438574 6.392977 2.552159 3.054041 47 H 4.500931 8.579358 6.691779 3.836278 2.508405 48 H 3.199532 7.594378 5.775818 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844538 10.137702 7.346896 5.421257 42 H 10.993852 12.214016 13.900801 11.565350 9.465171 43 H 9.610830 11.099791 13.062901 11.484713 9.181655 44 H 5.522432 6.720096 8.685365 7.982273 5.776374 45 H 4.826720 5.504196 7.207137 6.317670 4.271441 46 H 5.799765 6.801712 8.358194 6.287634 3.971286 47 H 5.429582 6.936207 8.818141 7.500490 5.133952 48 H 6.718149 8.072201 9.856834 7.990646 5.625351 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715952 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371164 6.436787 6.187899 4.651743 4.332317 47 H 4.719870 6.816329 6.074716 4.766473 4.906618 48 H 3.315582 5.103889 4.705185 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840852257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442321483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000004 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3090 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005899 0.000002282 2 9 0.000002961 0.000004457 0.000002046 3 9 -0.000002907 -0.000002562 -0.000001340 4 8 -0.000001214 -0.000001379 -0.000000579 5 7 0.000005005 -0.000001152 -0.000000161 6 7 0.000004934 -0.000003916 -0.000000766 7 7 0.000007300 -0.000003279 -0.000000467 8 7 -0.000001479 0.000001302 0.000000434 9 7 -0.000003692 -0.000007646 -0.000003389 10 6 0.000006448 -0.000005056 -0.000001105 11 6 0.000006584 -0.000000708 0.000000398 12 6 0.000003174 0.000000489 0.000000604 13 6 0.000000428 0.000000817 0.000000333 14 6 -0.000001207 0.000003221 0.000001195 15 6 -0.000004190 0.000003468 0.000000876 16 6 -0.000001030 0.000003298 0.000001136 17 6 -0.000000137 0.000004233 0.000001638 18 6 -0.000001140 0.000001724 0.000000558 19 6 -0.000003266 -0.000005997 -0.000002753 20 6 -0.000001681 -0.000000169 -0.000000281 21 6 -0.000000813 0.000000018 -0.000000095 22 6 -0.000001360 -0.000001844 -0.000000905 23 6 -0.000002778 -0.000004026 -0.000001897 24 6 -0.000003563 -0.000004314 -0.000002130 25 6 -0.000002945 -0.000002441 -0.000001249 26 6 0.000000112 0.000000895 0.000000294 27 6 -0.000001356 -0.000000916 -0.000000518 28 6 -0.000001457 -0.000000837 -0.000000500 29 6 -0.000000133 0.000001012 0.000000379 30 6 0.000001389 0.000002759 0.000001232 31 6 0.000001516 0.000002587 0.000001185 32 1 0.000006846 -0.000006920 -0.000001915 33 1 0.000007143 0.000000826 0.000001189 34 1 -0.000001362 -0.000001181 -0.000000687 35 1 -0.000000138 0.000004896 0.000001914 36 1 0.000000165 0.000005056 0.000002024 37 1 0.000000202 0.000001725 0.000000692 38 1 -0.000000747 -0.000001664 -0.000000752 39 1 -0.000004558 -0.000006017 -0.000002873 40 1 -0.000003624 -0.000002608 -0.000001424 41 1 -0.000002416 -0.000002365 -0.000001207 42 1 -0.000000255 0.000001000 0.000000372 43 1 0.000002443 0.000004240 0.000001933 44 1 0.000004237 0.000002394 0.000001443 45 1 0.000003275 0.000000103 0.000000410 46 1 -0.000005262 0.000001812 0.000000097 47 1 -0.000005182 0.000005193 0.000001432 48 1 -0.000004410 0.000003574 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007646 RMS 0.000002883 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 0.000000052 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= -6.37D-12 DEPred=-1.87D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.82016188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.982105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103437 6.707366 2 9 0 -1.697007 11.031332 3.033308 3 9 0 2.321697 9.168306 -0.073668 4 8 0 1.177109 8.315092 4.493239 5 7 0 1.079487 11.286960 4.980479 6 7 0 2.365760 11.070368 5.323373 7 7 0 2.157505 13.025865 4.211452 8 7 0 -0.480709 7.326350 6.511796 9 7 0 3.577533 4.015283 12.028151 10 6 0 2.968062 12.140472 4.841993 11 6 0 0.976227 12.449072 4.316285 12 6 0 0.046926 10.313923 5.241099 13 6 0 0.063435 9.133613 4.239871 14 6 0 -1.258349 8.319581 4.396128 15 6 0 -1.263066 7.089960 3.487267 16 6 0 -1.428185 7.895643 5.824561 17 6 0 -2.170574 7.374895 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820977 4.525279 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209759 6.269773 10.078400 22 6 0 0.686069 5.658933 10.933822 23 6 0 1.889902 5.153164 10.432328 24 6 0 2.181765 5.265495 9.070251 25 6 0 1.275993 5.876080 8.223174 26 6 0 0.193145 9.629453 2.812232 27 6 0 1.221580 9.170876 1.995450 28 6 0 1.318261 9.627104 0.694060 29 6 0 0.425112 10.532913 0.153628 30 6 0 -0.603144 11.000357 0.960305 31 6 0 -0.697121 10.542545 2.259201 32 1 0 4.028919 12.289724 4.956920 33 1 0 0.035992 12.825307 3.949064 34 1 0 0.990445 7.853043 5.328562 35 1 0 -2.085184 8.975593 4.125573 36 1 0 -2.727365 7.232364 8.982261 37 1 0 -1.128291 6.670799 10.482297 38 1 0 0.463892 5.576447 11.987649 39 1 0 3.111323 4.873568 8.683837 40 1 0 1.495425 5.957795 7.169224 41 1 0 1.937475 8.463539 2.382140 42 1 0 0.535755 10.864235 -0.867928 43 1 0 -1.327373 11.713802 0.596284 44 1 0 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6.243970 9.474003 4.990191 5.952116 18 C 2.538353 6.275260 8.760103 4.096678 5.467542 19 C 8.171468 11.458177 12.306795 7.973113 9.426059 20 C 3.975386 7.547051 9.487651 4.770102 6.243078 21 C 4.688071 8.632362 10.856991 6.107435 7.267952 22 C 6.059508 9.846819 11.668583 6.984083 8.201936 23 C 6.748946 10.107634 11.255388 6.765992 8.246386 24 C 6.284004 9.205130 9.942976 5.590923 7.362016 25 C 4.971929 7.896204 8.987204 4.457687 6.311204 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602773 29 C 7.741319 3.611699 2.347519 4.931171 4.929025 30 C 6.834377 2.344107 3.602805 4.781377 4.367516 31 C 5.531718 1.355701 4.055129 3.669497 3.334043 32 H 8.284691 6.170094 6.161548 4.913808 3.115323 33 H 6.208065 2.657111 5.897497 4.684048 2.125844 34 H 4.137658 4.753115 5.717188 0.972676 3.452662 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133291 10.547548 6.047194 6.851725 37 H 4.410330 8.650151 11.382810 6.624756 7.513536 38 H 6.752841 10.705394 12.721174 8.010932 9.060316 39 H 7.106807 9.641917 9.785815 5.757290 7.679506 40 H 4.915324 7.282733 7.965526 3.580374 5.776124 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888820 43 H 7.270601 2.557632 4.499343 5.745425 5.019595 44 H 3.696735 2.323968 6.411786 3.345491 2.051405 45 H 3.625284 3.890270 6.706595 2.568935 2.057891 46 H 4.223619 4.805388 5.409387 2.567834 5.214091 47 H 3.538191 4.576884 6.401154 3.903554 5.931368 48 H 4.648473 3.724716 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851020 6.688515 0.000000 9 N 9.807990 12.012821 7.606751 0.000000 10 C 1.318946 1.355915 6.152888 10.864208 0.000000 11 C 2.201330 1.318749 5.760661 11.720430 2.083029 12 C 2.440485 3.587387 3.289173 9.909699 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133008 10.287455 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464711 8.097738 2.300820 7.744351 7.717022 18 C 5.742074 7.617909 1.376355 6.843681 7.046254 19 C 8.883573 11.096324 6.464995 1.159436 9.994164 20 C 6.221879 8.289717 2.455755 5.377741 7.517195 21 C 7.231134 9.255799 3.729670 4.819526 8.484316 22 C 7.973840 10.081026 4.867850 3.501386 9.183040 23 C 7.832060 10.037447 5.070809 2.586412 9.013143 24 C 6.911548 9.155974 4.228662 3.501482 8.109361 25 C 6.047897 8.245629 2.849227 4.820530 7.316972 26 C 3.619713 4.165591 4.409664 11.309560 4.257383 27 C 3.999036 4.543959 5.166957 11.523270 4.468949 28 C 4.960927 4.962656 6.509670 12.847508 5.122909 29 C 5.548084 5.067734 7.178360 13.907608 5.570601 30 C 5.277846 4.721634 6.658256 13.739234 5.396376 31 C 4.364515 4.257588 5.336226 12.502408 4.760015 32 H 2.094568 2.144718 6.884000 10.893688 1.077452 33 H 3.224338 2.147066 6.088768 12.467184 3.140598 34 H 3.498956 5.419230 1.960036 8.142845 4.746552 35 H 5.062975 5.866216 3.314876 10.914293 6.005415 36 H 7.352392 8.954733 3.340584 7.705764 8.583079 37 H 7.627522 9.513508 4.076026 5.620161 8.860613 38 H 8.843802 10.900981 5.825753 3.483337 10.020863 39 H 7.088646 9.347296 4.861748 3.484027 8.221203 40 H 5.504821 7.690539 2.492039 5.631847 6.768320 41 H 3.953459 4.920328 4.918828 10.748130 4.542337 42 H 6.459382 5.753505 8.246826 14.915408 6.336252 43 H 6.033126 5.189925 7.413491 14.629179 6.054655 44 H 3.283957 3.899512 3.763500 10.633270 4.107162 45 H 2.619193 4.195461 2.695978 8.930533 3.815041 46 H 5.622617 7.075338 2.924493 9.531890 6.711384 47 H 6.651651 7.841266 3.442856 10.486661 7.717979 48 H 5.879072 6.795459 4.132712 11.228074 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892138 2.503747 1.499663 2.477768 17 C 7.053986 4.644564 4.772092 3.903874 4.682845 18 C 6.703056 4.263559 4.238170 3.656465 4.325926 19 C 10.730328 8.835640 8.880665 8.881278 9.192114 20 C 7.544535 5.242680 5.249535 4.912653 5.438130 21 C 8.531839 6.310351 6.508813 6.131025 6.724968 22 C 9.485883 7.381364 7.567699 7.321287 7.829313 23 C 9.564050 7.548434 7.584621 7.508221 7.869323 24 C 8.698120 6.686297 6.540813 6.558143 6.809203 25 C 7.652311 5.486148 5.286636 5.199986 5.509005 26 C 3.290235 2.527701 1.516850 2.516213 3.004205 27 C 4.024059 3.636015 2.525889 3.554998 3.567800 28 C 4.604455 4.771118 3.793533 4.696152 4.571910 29 C 4.615529 5.106206 4.334308 5.072641 5.081046 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081815 2.546878 3.134167 3.707936 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703231 4.709219 5.898730 34 H 4.706208 2.637007 1.919494 2.478743 3.008484 35 H 4.633969 2.753438 2.157452 1.089591 2.153817 36 H 7.918458 5.584711 5.821820 4.936868 5.688533 37 H 8.708453 6.490273 6.815684 6.306889 7.008873 38 H 10.312385 8.254300 8.534744 8.253610 8.805089 39 H 9.001245 7.130248 6.869239 7.025203 7.145069 40 H 7.109537 4.979123 4.551651 4.566330 4.737919 41 H 4.533144 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037271 43 H 4.436846 5.042089 4.676264 5.095519 5.453608 44 H 2.638816 1.086271 2.183353 2.663769 4.134485 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184339 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257518 6.734457 27 C 4.827999 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876155 8.738688 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135355 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560239 11.425892 7.714578 32 H 7.059797 8.502708 7.734121 10.106539 8.040423 33 H 5.473837 7.181822 7.017161 11.439855 8.010374 34 H 2.469333 4.213053 3.202401 7.087680 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756444 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268090 9.800307 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685089 8.601755 13.554557 9.808966 44 H 3.044468 4.662449 4.599488 9.534987 5.743871 45 H 2.632092 3.930142 3.455480 7.854067 4.314697 46 H 2.745148 4.782148 4.140263 8.473057 5.014228 47 H 2.699054 4.526419 4.395800 9.382493 5.560956 48 H 3.427902 5.713563 5.374887 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999000 7.884259 6.673729 27 C 8.706275 9.618473 9.368542 8.137983 7.045792 28 C 10.083271 10.999944 10.732044 9.483134 8.411867 29 C 10.820283 11.833696 11.693544 10.504174 9.355621 30 C 10.279730 11.387007 11.407198 10.315793 9.085077 31 C 8.923787 10.050469 10.126111 9.084362 7.825474 32 H 8.968599 9.532334 9.245862 8.346931 7.705961 33 H 8.977983 10.028278 10.214278 9.379853 8.252113 34 H 5.148612 6.027081 5.843526 4.702646 3.516916 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267344 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086424 8.704388 7.417411 6.422630 42 H 11.894830 12.899576 12.733649 11.524870 10.396045 43 H 10.990771 12.148254 12.253186 11.211727 9.951178 44 H 6.708153 7.877765 8.206336 7.444971 6.197160 45 H 5.311041 6.356358 6.568012 5.796252 4.630527 46 H 6.362421 7.338235 7.212562 6.061855 4.842139 47 H 6.749072 7.894655 8.044982 7.085641 5.785041 48 H 7.780549 8.868215 8.852697 7.736782 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137109 5.136017 5.710445 6.256630 6.252312 33 H 3.395668 4.310115 4.740017 4.451047 3.559722 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326447 9.154171 10.513559 11.135995 10.473260 38 H 10.034363 10.646034 12.028421 12.830125 12.335302 39 H 8.099997 8.171444 9.468247 10.583401 10.535073 40 H 5.844689 6.096460 7.444660 8.443688 8.269347 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124720 5.451711 46 H 3.360043 3.611569 4.716429 5.485159 5.324316 47 H 3.995880 4.610891 5.522438 5.912922 5.448105 48 H 2.664137 3.038785 3.795161 4.214834 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390229 5.247609 0.000000 35 H 2.804532 7.004060 4.398959 3.488094 0.000000 36 H 7.763938 9.350275 8.015624 5.249465 5.199872 37 H 9.099210 9.418011 9.050782 5.696291 6.829031 38 H 10.984205 10.354161 10.832724 7.057165 8.936678 39 H 9.376433 8.350525 9.752225 4.963191 8.037914 40 H 7.066507 7.169812 7.724124 2.689797 5.584951 41 H 3.358345 5.063924 5.009582 3.154516 4.414017 42 H 3.376745 6.939961 5.224842 6.904383 5.947381 43 H 2.129402 6.930850 3.786203 6.532395 4.530778 44 H 2.972313 5.153516 2.540637 3.533883 2.451020 45 H 4.130951 4.682949 3.704674 2.395968 3.255696 46 H 4.353312 7.438583 6.392976 2.552150 3.054041 47 H 4.500932 8.579363 6.691772 3.836273 2.508405 48 H 3.199536 7.594381 5.775814 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942338 2.465913 0.000000 41 H 8.175459 8.844512 10.137680 7.346917 5.421286 42 H 10.993847 12.213990 13.900781 11.565373 9.465196 43 H 9.610821 11.099764 13.062884 11.484743 9.181685 44 H 5.522396 6.720043 8.685338 7.982333 5.776436 45 H 4.826687 5.504136 7.207106 6.317745 4.271528 46 H 5.799776 6.801716 8.358186 6.287581 3.971228 47 H 5.429608 6.936234 8.818150 7.500433 5.133890 48 H 6.718163 8.072206 9.856829 7.990606 5.625311 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436796 6.187906 4.651741 4.332314 47 H 4.719873 6.816332 6.074717 4.766469 4.906618 48 H 3.315581 5.103894 4.705191 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841875045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443344209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000005 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3464 3384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000118 0.000005894 0.000002360 2 9 0.000002981 0.000004348 0.000002082 3 9 -0.000002883 -0.000002587 -0.000001339 4 8 -0.000001019 -0.000001410 -0.000000772 5 7 0.000004805 -0.000001484 0.000000269 6 7 0.000004564 -0.000003765 -0.000001156 7 7 0.000008014 -0.000003124 -0.000000283 8 7 -0.000001517 0.000001345 0.000000255 9 7 -0.000003703 -0.000007593 -0.000003422 10 6 0.000006415 -0.000004698 -0.000001229 11 6 0.000006676 -0.000001243 0.000000371 12 6 0.000003325 0.000000708 0.000000609 13 6 0.000000071 0.000000752 0.000000339 14 6 -0.000001156 0.000003318 0.000001088 15 6 -0.000004216 0.000003486 0.000000877 16 6 -0.000000817 0.000003262 0.000001216 17 6 -0.000000349 0.000004169 0.000001592 18 6 -0.000001080 0.000001873 0.000000595 19 6 -0.000003244 -0.000006050 -0.000002699 20 6 -0.000001621 -0.000000245 -0.000000260 21 6 -0.000000895 0.000000033 -0.000000084 22 6 -0.000001406 -0.000001894 -0.000000872 23 6 -0.000002660 -0.000004080 -0.000001901 24 6 -0.000003472 -0.000004308 -0.000002054 25 6 -0.000003033 -0.000002356 -0.000001315 26 6 0.000000155 0.000000804 0.000000403 27 6 -0.000001341 -0.000000947 -0.000000519 28 6 -0.000001442 -0.000000822 -0.000000484 29 6 -0.000000117 0.000000968 0.000000367 30 6 0.000001344 0.000002788 0.000001252 31 6 0.000001408 0.000002750 0.000001238 32 1 0.000006757 -0.000006941 -0.000001942 33 1 0.000006999 0.000000977 0.000001141 34 1 -0.000001391 -0.000001263 -0.000000583 35 1 -0.000000129 0.000004913 0.000001891 36 1 0.000000162 0.000005071 0.000001973 37 1 0.000000222 0.000001649 0.000000677 38 1 -0.000000757 -0.000001690 -0.000000732 39 1 -0.000004548 -0.000005979 -0.000002864 40 1 -0.000003607 -0.000002565 -0.000001430 41 1 -0.000002400 -0.000002397 -0.000001208 42 1 -0.000000255 0.000001007 0.000000355 43 1 0.000002468 0.000004227 0.000001942 44 1 0.000004188 0.000002451 0.000001420 45 1 0.000003219 0.000000069 0.000000404 46 1 -0.000005224 0.000001799 0.000000110 47 1 -0.000005190 0.000005190 0.000001436 48 1 -0.000004418 0.000003591 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008014 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000054 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.46D-11 DEPred=-1.98D-11 R=-7.34D-01 Trust test=-7.34D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.14057671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.102992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902696 8.103402 6.707355 2 9 0 -1.697000 11.031347 3.033321 3 9 0 2.321671 9.168295 -0.073681 4 8 0 1.177101 8.315079 4.493228 5 7 0 1.079510 11.286944 4.980479 6 7 0 2.365782 11.070334 5.323364 7 7 0 2.157547 13.025838 4.211451 8 7 0 -0.480711 7.326360 6.511799 9 7 0 3.577551 4.015337 12.028168 10 6 0 2.968096 12.140432 4.841984 11 6 0 0.976262 12.449059 4.316288 12 6 0 0.046939 10.313918 5.241100 13 6 0 0.063432 9.133611 4.239869 14 6 0 -1.258357 8.319589 4.396130 15 6 0 -1.263091 7.089972 3.487262 16 6 0 -1.428191 7.895643 5.824562 17 6 0 -2.170591 7.374859 8.072479 18 6 0 -0.877311 7.027773 7.795507 19 6 0 2.820990 4.525321 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209792 6.269719 10.078391 22 6 0 0.686041 5.658893 10.933817 23 6 0 1.889909 5.153191 10.432337 24 6 0 2.181801 5.265576 9.070271 25 6 0 1.276023 5.876148 8.223189 26 6 0 0.193138 9.629453 2.812231 27 6 0 1.221565 9.170868 1.995442 28 6 0 1.318244 9.627100 0.694054 29 6 0 0.425100 10.532918 0.153629 30 6 0 -0.603148 11.000368 0.960312 31 6 0 -0.697122 10.542555 2.259208 32 1 0 4.028955 12.289669 4.956906 33 1 0 0.036030 12.825308 3.949074 34 1 0 0.990440 7.853036 5.328555 35 1 0 -2.085189 8.975609 4.125583 36 1 0 -2.727388 7.232312 8.982244 37 1 0 -1.128352 6.670691 10.482277 38 1 0 0.463841 5.576364 11.987635 39 1 0 3.111385 4.873701 8.683868 40 1 0 1.495479 5.957903 7.169248 41 1 0 1.937456 8.463524 2.382127 42 1 0 0.535740 10.864241 -0.867927 43 1 0 -1.327372 11.713821 0.596297 44 1 0 -0.907522 10.831624 5.209935 45 1 0 0.199415 9.921297 6.243553 46 1 0 -0.412949 6.452167 3.721824 47 1 0 -2.178846 6.518883 3.627762 48 1 0 -1.198195 7.387811 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784838 0.000000 5 N 5.382844 3.400847 5.619268 3.013124 0.000000 6 N 6.202821 4.663905 5.722569 3.113441 1.348698 7 N 7.487722 4.497057 5.768010 4.819951 2.185708 8 N 2.551088 5.225523 7.390170 2.792943 4.523876 9 N 9.328287 12.567917 13.213061 9.001404 10.430072 10 C 7.365013 5.124885 5.780591 4.238233 2.077108 11 C 6.296686 3.286677 5.643171 4.142636 1.342506 12 C 3.966943 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752911 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301391 17 C 1.711817 6.243982 9.474005 4.990200 5.952145 18 C 2.538354 6.275262 8.760105 4.096683 5.467547 19 C 8.171469 11.458165 12.306801 7.973112 9.426026 20 C 3.975386 7.547047 9.487655 4.770105 6.243069 21 C 4.688071 8.632374 10.857007 6.107455 7.267981 22 C 6.059508 9.846825 11.668599 6.984100 8.201951 23 C 6.748948 10.107624 11.255394 6.765992 8.246358 24 C 6.284006 9.205105 9.942969 5.590904 7.361950 25 C 4.971932 7.896181 8.987195 4.457666 6.311141 26 C 5.204327 2.363643 3.615496 2.349790 2.869535 27 C 6.352255 3.613391 2.343398 2.640698 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741325 3.611699 2.347519 4.931170 4.929025 30 C 6.834387 2.344107 3.602805 4.781377 4.367517 31 C 5.531730 1.355701 4.055130 3.669497 3.334045 32 H 8.284727 6.170098 6.161543 4.913801 3.115324 33 H 6.208110 2.657121 5.897497 4.684049 2.125844 34 H 4.137666 4.753114 5.717188 0.972676 3.452653 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133305 10.547550 6.047204 6.851761 37 H 4.410328 8.650181 11.382836 6.624790 7.513603 38 H 6.752839 10.705409 12.721196 8.010957 9.060353 39 H 7.106810 9.641879 9.785798 5.757256 7.679407 40 H 4.915329 7.282695 7.965503 3.580325 5.776021 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888821 43 H 7.270612 2.557633 4.499343 5.745425 5.019597 44 H 3.696780 2.323965 6.411783 3.345493 2.051405 45 H 3.625320 3.890268 6.706596 2.568938 2.057891 46 H 4.223602 4.805383 5.409377 2.567832 5.214088 47 H 3.538156 4.576884 6.401150 3.903553 5.931368 48 H 4.648453 3.724711 4.678646 3.272335 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851004 6.688502 0.000000 9 N 9.807944 12.012768 7.606753 0.000000 10 C 1.318946 1.355915 6.152872 10.864154 0.000000 11 C 2.201330 1.318749 5.760650 11.720387 2.083028 12 C 2.440485 3.587388 3.289163 9.909675 3.468228 13 C 3.197761 4.419905 2.953627 9.960088 4.223812 14 C 4.643355 5.818186 2.463187 10.008027 5.714939 15 C 5.690630 6.889102 3.133021 10.287481 6.726467 16 C 4.972333 6.463633 1.301575 8.865606 6.189591 17 C 6.464739 8.097770 2.300819 7.744353 7.717052 18 C 5.742077 7.617914 1.376355 6.843682 7.046257 19 C 8.883533 11.096278 6.464997 1.159436 9.994117 20 C 6.221868 8.289706 2.455755 5.377742 7.517183 21 C 7.231166 9.255831 3.729673 4.819526 8.484350 22 C 7.973857 10.081042 4.867854 3.501387 9.183057 23 C 7.832027 10.037411 5.070811 2.586412 9.013105 24 C 6.911466 9.155893 4.228662 3.501482 8.109273 25 C 6.047820 8.245557 2.849226 4.820530 7.316893 26 C 3.619711 4.165592 4.409661 11.309555 4.257382 27 C 3.999032 4.543958 5.166956 11.523270 4.468946 28 C 4.960924 4.962655 6.509669 12.847509 5.122907 29 C 5.548083 5.067736 7.178359 13.907606 5.570602 30 C 5.277847 4.721639 6.658253 13.739227 5.396379 31 C 4.364515 4.257592 5.336223 12.502399 4.760018 32 H 2.094568 2.144718 6.883983 10.893626 1.077452 33 H 3.224338 2.147066 6.088761 12.467146 3.140598 34 H 3.498943 5.419220 1.960035 8.142843 4.746540 35 H 5.062973 5.866221 3.314875 10.914292 6.005416 36 H 7.352428 8.954775 3.340584 7.705767 8.583118 37 H 7.627596 9.513584 4.076032 5.620160 8.860692 38 H 8.843844 10.901024 5.825757 3.483338 10.020908 39 H 7.088523 9.347173 4.861746 3.484027 8.221069 40 H 5.504695 7.690423 2.492036 5.631846 6.768192 41 H 3.953454 4.920324 4.918828 10.748135 4.542331 42 H 6.459381 5.753507 8.246825 14.915407 6.336253 43 H 6.033127 5.189932 7.413488 14.629170 6.054659 44 H 3.283957 3.899513 3.763494 10.633247 4.107162 45 H 2.619195 4.195461 2.695964 8.930506 3.815043 46 H 5.622610 7.075333 2.924511 9.531925 6.711377 47 H 6.651647 7.841267 3.442869 10.486690 7.717976 48 H 5.879069 6.795459 4.132724 11.228102 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560184 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892143 2.503748 1.499663 2.477767 17 C 7.054018 4.644590 4.772103 3.903873 4.682833 18 C 6.703062 4.263565 4.238173 3.656467 4.325930 19 C 10.730290 8.835619 8.880659 8.881282 9.192138 20 C 7.544527 5.242675 5.249535 4.912656 5.438141 21 C 8.531869 6.310376 6.508829 6.131031 6.724970 22 C 9.485899 7.381378 7.567710 7.321293 7.829321 23 C 9.564021 7.548417 7.584617 7.508225 7.869345 24 C 8.698052 6.686251 6.540792 6.558145 6.809235 25 C 7.652248 5.486102 5.286613 5.199987 5.509035 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024057 3.636015 2.525888 3.554996 3.567797 28 C 4.604453 4.771118 3.793533 4.696150 4.571905 29 C 4.615530 5.106205 4.334308 5.072640 5.081041 30 C 3.981937 4.383945 3.832050 4.406895 4.702361 31 C 3.265969 3.081815 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703234 4.709225 5.898734 34 H 4.706200 2.637003 1.919493 2.478745 3.008492 35 H 4.633974 2.753438 2.157452 1.089591 2.153816 36 H 7.918498 5.584742 5.821832 4.936867 5.688519 37 H 8.708523 6.490328 6.815716 6.306897 7.008865 38 H 10.312423 8.254330 8.534764 8.253616 8.805091 39 H 9.001141 7.130179 6.869204 7.025203 7.145110 40 H 7.109436 4.979046 4.551608 4.566329 4.737964 41 H 4.533141 3.895092 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037266 43 H 4.436850 5.042088 4.676263 5.095519 5.453604 44 H 2.638816 1.086271 2.183353 2.663772 4.134488 45 H 3.272220 1.087342 2.157241 2.846671 4.213367 46 H 6.184336 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598114 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709049 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827998 7.187681 6.529846 10.533351 7.362482 28 C 6.071487 8.466742 7.874490 11.876157 8.738690 29 C 6.522989 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910536 12.681638 9.046930 31 C 4.500261 6.782296 6.560242 11.425885 7.714577 32 H 7.059798 8.502737 7.734123 10.106485 8.040409 33 H 5.473847 7.181855 7.017169 11.439822 8.010369 34 H 2.469335 4.213062 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076110 2.207480 6.598755 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847724 7.102208 6.268092 9.800312 6.919760 42 H 7.580172 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685097 8.601757 13.554549 9.808965 44 H 3.044478 4.662481 4.599497 9.534968 5.743869 45 H 2.632096 3.930171 3.455486 7.854042 4.314690 46 H 2.745149 4.782140 4.140271 8.473090 5.014246 47 H 2.699051 4.526397 4.395800 9.382520 5.560967 48 H 3.427901 5.713552 5.374891 10.150500 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998998 7.884241 6.673710 27 C 8.706291 9.618487 9.368543 8.137970 7.045778 28 C 10.083287 10.999958 10.732046 9.483123 8.411855 29 C 10.820298 11.833709 11.693544 10.504161 9.355607 30 C 10.279744 11.387018 11.407194 10.315775 9.085060 31 C 8.923802 10.050479 10.126106 9.084343 7.825454 32 H 8.968633 9.532352 9.245820 8.346834 7.705875 33 H 8.978012 10.028293 10.214252 9.379794 8.252059 34 H 5.148629 6.027095 5.843526 4.702629 3.516895 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704393 7.417401 6.422618 42 H 11.894844 12.899589 12.733650 11.524857 10.396033 43 H 10.990784 12.148263 12.253181 11.211708 9.951160 44 H 6.708178 7.877779 8.206321 7.444931 6.197121 45 H 5.311069 6.356372 6.567992 5.796199 4.630473 46 H 6.362429 7.338249 7.212591 6.061898 4.842181 47 H 6.749064 7.894656 8.045005 7.085684 5.785082 48 H 7.780553 8.868225 8.852720 7.736814 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137108 5.136013 5.710442 6.256630 6.252315 33 H 3.395672 4.310116 4.740018 4.451049 3.559727 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234972 8.256369 9.528706 9.938643 9.113837 37 H 8.326477 9.154199 10.513586 11.136022 10.473289 38 H 10.034383 10.646056 12.028442 12.830145 12.335320 39 H 8.099966 8.171420 9.468224 10.583375 10.535043 40 H 5.844653 6.096429 7.444633 8.443660 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263850 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360037 3.611560 4.716420 5.485150 5.324308 47 H 3.995878 4.610888 5.522435 5.912919 5.448103 48 H 2.664136 3.038785 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715400 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390215 5.247605 0.000000 35 H 2.804533 7.004060 4.398967 3.488095 0.000000 36 H 7.763948 9.350314 8.015665 5.249474 5.199871 37 H 9.099240 9.418092 9.050848 5.696321 6.829037 38 H 10.984224 10.354209 10.832759 7.057186 8.936681 39 H 9.376400 8.350375 9.752135 4.963161 8.037910 40 H 7.066472 7.169674 7.724038 2.689748 5.584947 41 H 3.358345 5.063917 5.009582 3.154517 4.414017 42 H 3.376745 6.939962 5.224844 6.904383 5.947381 43 H 2.129402 6.930855 3.786210 6.532395 4.530778 44 H 2.972309 5.153517 2.540638 3.533881 2.451022 45 H 4.130950 4.682951 3.704674 2.395965 3.255693 46 H 4.353306 7.438573 6.392977 2.552159 3.054041 47 H 4.500931 8.579358 6.691780 3.836278 2.508405 48 H 3.199532 7.594378 5.775817 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844539 10.137703 7.346896 5.421256 42 H 10.993852 12.214017 13.900801 11.565349 9.465170 43 H 9.610831 11.099792 13.062901 11.484712 9.181654 44 H 5.522433 6.720098 8.685367 7.982272 5.776372 45 H 4.826721 5.504197 7.207138 6.317668 4.271438 46 H 5.799765 6.801712 8.358194 6.287636 3.971288 47 H 5.429581 6.936206 8.818140 7.500491 5.133954 48 H 6.718148 8.072201 9.856834 7.990647 5.625352 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715952 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371164 6.436787 6.187899 4.651744 4.332317 47 H 4.719870 6.816329 6.074716 4.766473 4.906618 48 H 3.315582 5.103889 4.705185 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840772852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442242081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3400 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1268 224. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000140 0.000005899 0.000002280 2 9 0.000002959 0.000004462 0.000002044 3 9 -0.000002908 -0.000002561 -0.000001340 4 8 -0.000001221 -0.000001376 -0.000000571 5 7 0.000005019 -0.000001136 -0.000000177 6 7 0.000004947 -0.000003917 -0.000000742 7 7 0.000007268 -0.000003275 -0.000000454 8 7 -0.000001479 0.000001302 0.000000438 9 7 -0.000003693 -0.000007646 -0.000003389 10 6 0.000006452 -0.000005084 -0.000001119 11 6 0.000006580 -0.000000694 0.000000387 12 6 0.000003170 0.000000479 0.000000605 13 6 0.000000441 0.000000816 0.000000332 14 6 -0.000001209 0.000003219 0.000001200 15 6 -0.000004189 0.000003468 0.000000876 16 6 -0.000001036 0.000003297 0.000001134 17 6 -0.000000133 0.000004235 0.000001639 18 6 -0.000001142 0.000001720 0.000000555 19 6 -0.000003265 -0.000005997 -0.000002752 20 6 -0.000001683 -0.000000167 -0.000000280 21 6 -0.000000812 0.000000018 -0.000000095 22 6 -0.000001358 -0.000001842 -0.000000906 23 6 -0.000002781 -0.000004024 -0.000001898 24 6 -0.000003566 -0.000004314 -0.000002133 25 6 -0.000002940 -0.000002444 -0.000001247 26 6 0.000000115 0.000000897 0.000000290 27 6 -0.000001355 -0.000000915 -0.000000520 28 6 -0.000001456 -0.000000840 -0.000000497 29 6 -0.000000134 0.000001014 0.000000378 30 6 0.000001389 0.000002759 0.000001230 31 6 0.000001517 0.000002584 0.000001184 32 1 0.000006850 -0.000006919 -0.000001913 33 1 0.000007148 0.000000821 0.000001191 34 1 -0.000001361 -0.000001178 -0.000000690 35 1 -0.000000138 0.000004895 0.000001914 36 1 0.000000165 0.000005056 0.000002026 37 1 0.000000201 0.000001727 0.000000692 38 1 -0.000000746 -0.000001664 -0.000000752 39 1 -0.000004559 -0.000006018 -0.000002874 40 1 -0.000003625 -0.000002610 -0.000001424 41 1 -0.000002418 -0.000002362 -0.000001208 42 1 -0.000000256 0.000001000 0.000000372 43 1 0.000002442 0.000004240 0.000001933 44 1 0.000004237 0.000002392 0.000001443 45 1 0.000003277 0.000000104 0.000000411 46 1 -0.000005264 0.000001813 0.000000096 47 1 -0.000005182 0.000005193 0.000001431 48 1 -0.000004410 0.000003573 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007646 RMS 0.000002883 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 0.000000056 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= 6.37D-12 DEPred=-2.10D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.51104006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 -0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00000 -0.00000 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00000 -0.00000 2.79844 D16 0.75156 -0.00000 0.00000 -0.00000 -0.00000 0.75155 D17 1.70920 -0.00000 0.00000 -0.00000 -0.00000 1.70920 D18 -0.42942 0.00000 0.00000 -0.00000 -0.00000 -0.42943 D19 -2.47632 0.00000 0.00000 -0.00000 -0.00000 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 -0.00000 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0.00000 0.00000 3.13676 D85 0.00442 -0.00000 0.00000 0.00000 0.00000 0.00442 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12371 -0.00000 0.00000 0.00000 0.00000 -3.12371 D88 0.01067 0.00000 0.00000 0.00000 0.00000 0.01068 D89 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D90 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D91 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D92 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D93 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D94 0.00367 0.00000 0.00000 -0.00000 -0.00000 0.00367 D95 -0.00137 0.00000 0.00000 -0.00000 -0.00000 -0.00137 D96 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D97 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D98 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.244728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103438 6.707366 2 9 0 -1.697007 11.031331 3.033308 3 9 0 2.321697 9.168307 -0.073668 4 8 0 1.177110 8.315093 4.493239 5 7 0 1.079486 11.286960 4.980479 6 7 0 2.365759 11.070368 5.323373 7 7 0 2.157504 13.025866 4.211452 8 7 0 -0.480708 7.326350 6.511795 9 7 0 3.577532 4.015282 12.028151 10 6 0 2.968061 12.140473 4.841992 11 6 0 0.976226 12.449073 4.316285 12 6 0 0.046926 10.313923 5.241099 13 6 0 0.063436 9.133613 4.239871 14 6 0 -1.258349 8.319581 4.396128 15 6 0 -1.263066 7.089959 3.487267 16 6 0 -1.428185 7.895643 5.824561 17 6 0 -2.170573 7.374896 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820977 4.525278 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209758 6.269774 10.078400 22 6 0 0.686070 5.658935 10.933823 23 6 0 1.889901 5.153163 10.432327 24 6 0 2.181764 5.265492 9.070250 25 6 0 1.275992 5.876078 8.223173 26 6 0 0.193145 9.629453 2.812232 27 6 0 1.221580 9.170876 1.995450 28 6 0 1.318262 9.627104 0.694061 29 6 0 0.425113 10.532913 0.153628 30 6 0 -0.603144 11.000356 0.960305 31 6 0 -0.697121 10.542545 2.259201 32 1 0 4.028918 12.289725 4.956920 33 1 0 0.035990 12.825307 3.949064 34 1 0 0.990446 7.853043 5.328562 35 1 0 -2.085184 8.975593 4.125573 36 1 0 -2.727365 7.232365 8.982262 37 1 0 -1.128289 6.670802 10.482297 38 1 0 0.463893 5.576450 11.987649 39 1 0 3.111321 4.873563 8.683836 40 1 0 1.495423 5.957791 7.169223 41 1 0 1.937475 8.463539 2.382140 42 1 0 0.535756 10.864235 -0.867928 43 1 0 -1.327372 11.713802 0.596284 44 1 0 -0.907542 10.831617 5.209931 45 1 0 0.199404 9.921305 6.243553 46 1 0 -0.412922 6.452161 3.721840 47 1 0 -2.178818 6.518865 3.627762 48 1 0 -1.198162 7.387793 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850248 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382804 3.400843 5.619269 3.013127 0.000000 6 N 6.202785 4.663903 5.722572 3.113448 1.348698 7 N 7.487678 4.497049 5.768014 4.819955 2.185708 8 N 2.551088 5.225528 7.390170 2.792946 4.523889 9 N 9.328285 12.567932 13.213055 9.001406 10.430111 10 C 7.364974 5.124880 5.780595 4.238239 2.077108 11 C 6.296642 3.286669 5.643174 4.142639 1.342506 12 C 3.966906 2.903500 5.893536 2.414940 1.442534 13 C 3.993447 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752933 3.991090 5.463544 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955659 4.301386 17 C 1.711817 6.243969 9.474003 4.990190 5.952115 18 C 2.538353 6.275260 8.760103 4.096678 5.467542 19 C 8.171468 11.458178 12.306795 7.973113 9.426060 20 C 3.975386 7.547051 9.487651 4.770102 6.243078 21 C 4.688071 8.632361 10.856991 6.107435 7.267951 22 C 6.059508 9.846818 11.668583 6.984083 8.201935 23 C 6.748946 10.107634 11.255388 6.765992 8.246386 24 C 6.284004 9.205131 9.942976 5.590923 7.362019 25 C 4.971929 7.896205 8.987204 4.457688 6.311206 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602773 29 C 7.741319 3.611699 2.347519 4.931171 4.929025 30 C 6.834377 2.344107 3.602805 4.781377 4.367515 31 C 5.531717 1.355701 4.055129 3.669497 3.334043 32 H 8.284690 6.170093 6.161547 4.913809 3.115323 33 H 6.208063 2.657110 5.897498 4.684049 2.125844 34 H 4.137657 4.753115 5.717188 0.972676 3.452662 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133290 10.547548 6.047193 6.851724 37 H 4.410330 8.650150 11.382809 6.624755 7.513534 38 H 6.752841 10.705393 12.721173 8.010932 9.060315 39 H 7.106807 9.641918 9.785816 5.757291 7.679509 40 H 4.915323 7.282734 7.965527 3.580375 5.776127 41 H 6.501103 4.497448 2.583664 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888820 43 H 7.270601 2.557632 4.499343 5.745425 5.019595 44 H 3.696734 2.323968 6.411786 3.345491 2.051405 45 H 3.625283 3.890271 6.706595 2.568935 2.057891 46 H 4.223620 4.805388 5.409387 2.567834 5.214091 47 H 3.538192 4.576884 6.401154 3.903554 5.931368 48 H 4.648474 3.724716 4.678647 3.272331 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851021 6.688515 0.000000 9 N 9.807991 12.012822 7.606751 0.000000 10 C 1.318946 1.355915 6.152888 10.864210 0.000000 11 C 2.201330 1.318749 5.760661 11.720431 2.083029 12 C 2.440485 3.587387 3.289174 9.909700 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133007 10.287455 6.726470 16 C 4.972332 6.463627 1.301575 8.865604 6.189588 17 C 6.464711 8.097737 2.300820 7.744351 7.717021 18 C 5.742074 7.617909 1.376355 6.843681 7.046254 19 C 8.883575 11.096325 6.464995 1.159436 9.994166 20 C 6.221879 8.289717 2.455755 5.377741 7.517196 21 C 7.231133 9.255798 3.729670 4.819526 8.484315 22 C 7.973840 10.081025 4.867850 3.501386 9.183040 23 C 7.832061 10.037448 5.070809 2.586412 9.013145 24 C 6.911550 9.155977 4.228662 3.501482 8.109364 25 C 6.047899 8.245632 2.849227 4.820530 7.316975 26 C 3.619713 4.165591 4.409664 11.309561 4.257383 27 C 3.999036 4.543960 5.166957 11.523270 4.468949 28 C 4.960927 4.962656 6.509670 12.847508 5.122909 29 C 5.548083 5.067734 7.178360 13.907608 5.570601 30 C 5.277846 4.721634 6.658256 13.739234 5.396376 31 C 4.364514 4.257587 5.336226 12.502408 4.760015 32 H 2.094568 2.144718 6.884001 10.893690 1.077452 33 H 3.224338 2.147066 6.088768 12.467185 3.140598 34 H 3.498956 5.419230 1.960036 8.142845 4.746553 35 H 5.062974 5.866216 3.314876 10.914293 6.005415 36 H 7.352391 8.954732 3.340584 7.705764 8.583078 37 H 7.627520 9.513505 4.076026 5.620161 8.860611 38 H 8.843801 10.900980 5.825753 3.483337 10.020861 39 H 7.088650 9.347301 4.861748 3.484027 8.221208 40 H 5.504825 7.690543 2.492039 5.631847 6.768325 41 H 3.953459 4.920328 4.918828 10.748130 4.542337 42 H 6.459381 5.753505 8.246826 14.915408 6.336251 43 H 6.033125 5.189924 7.413491 14.629179 6.054654 44 H 3.283957 3.899512 3.763500 10.633270 4.107162 45 H 2.619193 4.195461 2.695979 8.930534 3.815041 46 H 5.622617 7.075338 2.924492 9.531889 6.711385 47 H 6.651651 7.841266 3.442856 10.486660 7.717979 48 H 5.879072 6.795459 4.132712 11.228073 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695998 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892138 2.503747 1.499663 2.477768 17 C 7.053985 4.644563 4.772092 3.903874 4.682845 18 C 6.703056 4.263559 4.238170 3.656465 4.325926 19 C 10.730329 8.835641 8.880665 8.881278 9.192114 20 C 7.544536 5.242680 5.249535 4.912653 5.438129 21 C 8.531838 6.310350 6.508812 6.131025 6.724968 22 C 9.485882 7.381363 7.567698 7.321287 7.829313 23 C 9.564051 7.548434 7.584621 7.508221 7.869323 24 C 8.698122 6.686298 6.540813 6.558143 6.809202 25 C 7.652313 5.486150 5.286636 5.199986 5.509004 26 C 3.290235 2.527701 1.516850 2.516213 3.004206 27 C 4.024059 3.636015 2.525889 3.554998 3.567800 28 C 4.604455 4.771118 3.793533 4.696152 4.571910 29 C 4.615529 5.106206 4.334308 5.072641 5.081046 30 C 3.981934 4.383946 3.832051 4.406896 4.702366 31 C 3.265966 3.081815 2.546878 3.134167 3.707936 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824273 3.703231 4.709219 5.898730 34 H 4.706208 2.637007 1.919494 2.478743 3.008484 35 H 4.633969 2.753438 2.157453 1.089591 2.153817 36 H 7.918457 5.584710 5.821820 4.936868 5.688534 37 H 8.708450 6.490271 6.815683 6.306888 7.008873 38 H 10.312383 8.254299 8.534743 8.253610 8.805089 39 H 9.001248 7.130250 6.869240 7.025203 7.145068 40 H 7.109540 4.979126 4.551653 4.566330 4.737918 41 H 4.533144 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037271 43 H 4.436845 5.042089 4.676264 5.095519 5.453608 44 H 2.638815 1.086271 2.183353 2.663769 4.134485 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184339 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722553 10.257518 6.734457 27 C 4.827999 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876155 8.738688 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135355 7.910533 12.681643 9.046931 31 C 4.500260 6.782286 6.560239 11.425892 7.714578 32 H 7.059797 8.502707 7.734122 10.106541 8.040424 33 H 5.473836 7.181821 7.017160 11.439855 8.010374 34 H 2.469333 4.213053 3.202401 7.087680 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756444 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268090 9.800307 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685089 8.601755 13.554557 9.808966 44 H 3.044468 4.662448 4.599488 9.534987 5.743870 45 H 2.632092 3.930141 3.455480 7.854067 4.314697 46 H 2.745148 4.782149 4.140263 8.473056 5.014227 47 H 2.699054 4.526419 4.395801 9.382492 5.560956 48 H 3.427902 5.713563 5.374887 10.150473 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015421 9.053631 8.999001 7.884260 6.673729 27 C 8.706274 9.618472 9.368542 8.137983 7.045792 28 C 10.083270 10.999944 10.732044 9.483135 8.411868 29 C 10.820283 11.833696 11.693544 10.504175 9.355622 30 C 10.279729 11.387007 11.407198 10.315793 9.085078 31 C 8.923787 10.050469 10.126111 9.084363 7.825474 32 H 8.968598 9.532334 9.245864 8.346934 7.705964 33 H 8.977982 10.028277 10.214278 9.379855 8.252114 34 H 5.148611 6.027081 5.843526 4.702647 3.516917 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267344 5.289222 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086424 8.704388 7.417412 6.422631 42 H 11.894829 12.899576 12.733649 11.524870 10.396046 43 H 10.990770 12.148254 12.253186 11.211727 9.951179 44 H 6.708152 7.877764 8.206336 7.444972 6.197161 45 H 5.311040 6.356357 6.568013 5.796254 4.630529 46 H 6.362421 7.338235 7.212561 6.061854 4.842138 47 H 6.749073 7.894655 8.044982 7.085640 5.785040 48 H 7.780549 8.868215 8.852697 7.736781 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137109 5.136017 5.710444 6.256629 6.252312 33 H 3.395669 4.310116 4.740018 4.451047 3.559722 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113828 37 H 8.326446 9.154171 10.513559 11.135994 10.473259 38 H 10.034362 10.646034 12.028420 12.830124 12.335301 39 H 8.099998 8.171445 9.468248 10.583402 10.535074 40 H 5.844690 6.096461 7.444661 8.443689 8.269348 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176692 5.237499 4.263855 45 H 3.443716 4.433325 5.668797 6.124720 5.451711 46 H 3.360043 3.611569 4.716430 5.485160 5.324316 47 H 3.995880 4.610891 5.522438 5.912922 5.448105 48 H 2.664137 3.038785 3.795161 4.214834 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715397 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390230 5.247609 0.000000 35 H 2.804532 7.004060 4.398958 3.488094 0.000000 36 H 7.763937 9.350274 8.015622 5.249464 5.199872 37 H 9.099209 9.418008 9.050779 5.696290 6.829030 38 H 10.984205 10.354160 10.832722 7.057165 8.936678 39 H 9.376434 8.350530 9.752228 4.963192 8.037914 40 H 7.066508 7.169817 7.724127 2.689799 5.584952 41 H 3.358345 5.063924 5.009582 3.154516 4.414017 42 H 3.376745 6.939960 5.224842 6.904383 5.947381 43 H 2.129402 6.930849 3.786203 6.532395 4.530778 44 H 2.972313 5.153516 2.540637 3.533883 2.451020 45 H 4.130951 4.682950 3.704674 2.395968 3.255696 46 H 4.353312 7.438583 6.392976 2.552150 3.054041 47 H 4.500932 8.579363 6.691772 3.836272 2.508404 48 H 3.199536 7.594381 5.775814 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449232 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769023 4.285873 4.942338 2.465913 0.000000 41 H 8.175459 8.844511 10.137679 7.346918 5.421287 42 H 10.993847 12.213989 13.900780 11.565374 9.465197 43 H 9.610821 11.099763 13.062883 11.484744 9.181686 44 H 5.522395 6.720041 8.685336 7.982335 5.776438 45 H 4.826686 5.504134 7.207105 6.317748 4.271531 46 H 5.799776 6.801716 8.358186 6.287580 3.971226 47 H 5.429609 6.936235 8.818151 7.500431 5.133888 48 H 6.718163 8.072206 9.856829 7.990604 5.625310 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715957 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371173 6.436797 6.187906 4.651741 4.332314 47 H 4.719874 6.816332 6.074717 4.766469 4.906618 48 H 3.315581 5.103894 4.705191 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841946670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443415832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000006 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3054 760. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 0.000005894 0.000002363 2 9 0.000002982 0.000004343 0.000002084 3 9 -0.000002882 -0.000002589 -0.000001339 4 8 -0.000001011 -0.000001412 -0.000000780 5 7 0.000004791 -0.000001501 0.000000286 6 7 0.000004550 -0.000003765 -0.000001185 7 7 0.000008048 -0.000003131 -0.000000300 8 7 -0.000001518 0.000001344 0.000000250 9 7 -0.000003703 -0.000007592 -0.000003422 10 6 0.000006410 -0.000004667 -0.000001210 11 6 0.000006679 -0.000001257 0.000000384 12 6 0.000003330 0.000000719 0.000000608 13 6 0.000000058 0.000000752 0.000000340 14 6 -0.000001154 0.000003321 0.000001082 15 6 -0.000004216 0.000003487 0.000000877 16 6 -0.000000811 0.000003263 0.000001219 17 6 -0.000000354 0.000004167 0.000001590 18 6 -0.000001077 0.000001879 0.000000598 19 6 -0.000003244 -0.000006050 -0.000002698 20 6 -0.000001620 -0.000000247 -0.000000261 21 6 -0.000000896 0.000000033 -0.000000084 22 6 -0.000001407 -0.000001896 -0.000000871 23 6 -0.000002657 -0.000004082 -0.000001900 24 6 -0.000003469 -0.000004308 -0.000002052 25 6 -0.000003038 -0.000002353 -0.000001317 26 6 0.000000153 0.000000802 0.000000408 27 6 -0.000001342 -0.000000947 -0.000000518 28 6 -0.000001443 -0.000000819 -0.000000486 29 6 -0.000000117 0.000000966 0.000000368 30 6 0.000001344 0.000002787 0.000001255 31 6 0.000001406 0.000002753 0.000001239 32 1 0.000006753 -0.000006942 -0.000001944 33 1 0.000006994 0.000000982 0.000001139 34 1 -0.000001391 -0.000001267 -0.000000579 35 1 -0.000000128 0.000004913 0.000001890 36 1 0.000000162 0.000005071 0.000001971 37 1 0.000000222 0.000001646 0.000000676 38 1 -0.000000757 -0.000001691 -0.000000732 39 1 -0.000004547 -0.000005978 -0.000002864 40 1 -0.000003607 -0.000002563 -0.000001431 41 1 -0.000002398 -0.000002399 -0.000001207 42 1 -0.000000255 0.000001006 0.000000355 43 1 0.000002468 0.000004226 0.000001942 44 1 0.000004187 0.000002454 0.000001420 45 1 0.000003217 0.000000068 0.000000402 46 1 -0.000005222 0.000001798 0.000000110 47 1 -0.000005190 0.000005190 0.000001436 48 1 -0.000004418 0.000003592 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008048 RMS 0.000002882 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 0.000000058 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -6.82D-12 DEPred=-2.24D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.90478663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.393041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103401 6.707355 2 9 0 -1.697000 11.031347 3.033322 3 9 0 2.321670 9.168294 -0.073682 4 8 0 1.177101 8.315079 4.493228 5 7 0 1.079511 11.286943 4.980479 6 7 0 2.365783 11.070333 5.323364 7 7 0 2.157549 13.025837 4.211451 8 7 0 -0.480711 7.326361 6.511799 9 7 0 3.577552 4.015339 12.028169 10 6 0 2.968097 12.140431 4.841985 11 6 0 0.976264 12.449059 4.316288 12 6 0 0.046939 10.313918 5.241100 13 6 0 0.063432 9.133611 4.239869 14 6 0 -1.258358 8.319589 4.396131 15 6 0 -1.263091 7.089973 3.487262 16 6 0 -1.428191 7.895643 5.824562 17 6 0 -2.170591 7.374857 8.072479 18 6 0 -0.877311 7.027773 7.795507 19 6 0 2.820991 4.525322 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209793 6.269717 10.078390 22 6 0 0.686040 5.658891 10.933816 23 6 0 1.889909 5.153192 10.432337 24 6 0 2.181802 5.265579 9.070271 25 6 0 1.276024 5.876150 8.223190 26 6 0 0.193138 9.629453 2.812231 27 6 0 1.221565 9.170868 1.995442 28 6 0 1.318243 9.627099 0.694054 29 6 0 0.425100 10.532918 0.153629 30 6 0 -0.603148 11.000369 0.960312 31 6 0 -0.697122 10.542555 2.259208 32 1 0 4.028956 12.289668 4.956906 33 1 0 0.036031 12.825308 3.949074 34 1 0 0.990440 7.853036 5.328555 35 1 0 -2.085189 8.975609 4.125583 36 1 0 -2.727389 7.232311 8.982243 37 1 0 -1.128354 6.670687 10.482277 38 1 0 0.463839 5.576362 11.987634 39 1 0 3.111387 4.873706 8.683869 40 1 0 1.495481 5.957907 7.169249 41 1 0 1.937455 8.463523 2.382126 42 1 0 0.535740 10.864241 -0.867927 43 1 0 -1.327372 11.713821 0.596297 44 1 0 -0.907522 10.831624 5.209935 45 1 0 0.199415 9.921297 6.243553 46 1 0 -0.412950 6.452167 3.721824 47 1 0 -2.178847 6.518884 3.627763 48 1 0 -1.198196 7.387812 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784838 0.000000 5 N 5.382845 3.400847 5.619268 3.013124 0.000000 6 N 6.202822 4.663906 5.722569 3.113441 1.348698 7 N 7.487723 4.497057 5.768010 4.819950 2.185709 8 N 2.551088 5.225523 7.390170 2.792943 4.523875 9 N 9.328287 12.567917 13.213061 9.001404 10.430071 10 C 7.365014 5.124886 5.780591 4.238233 2.077108 11 C 6.296688 3.286677 5.643170 4.142636 1.342506 12 C 3.966944 2.903499 5.893535 2.414941 1.442534 13 C 3.993462 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752911 3.991087 5.463539 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301391 17 C 1.711817 6.243982 9.474005 4.990200 5.952146 18 C 2.538354 6.275262 8.760105 4.096683 5.467547 19 C 8.171469 11.458165 12.306801 7.973112 9.426025 20 C 3.975387 7.547047 9.487655 4.770105 6.243069 21 C 4.688071 8.632375 10.857008 6.107456 7.267982 22 C 6.059508 9.846826 11.668599 6.984100 8.201952 23 C 6.748948 10.107624 11.255394 6.765992 8.246358 24 C 6.284007 9.205104 9.942969 5.590904 7.361948 25 C 4.971932 7.896180 8.987195 4.457665 6.311139 26 C 5.204327 2.363643 3.615496 2.349790 2.869535 27 C 6.352255 3.613391 2.343398 2.640698 3.661748 28 C 7.503185 4.066421 1.344167 4.021821 4.602773 29 C 7.741325 3.611699 2.347519 4.931170 4.929025 30 C 6.834387 2.344107 3.602805 4.781377 4.367517 31 C 5.531731 1.355701 4.055130 3.669497 3.334045 32 H 8.284728 6.170099 6.161543 4.913801 3.115324 33 H 6.208111 2.657121 5.897496 4.684049 2.125844 34 H 4.137666 4.753114 5.717188 0.972676 3.452653 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133305 10.547550 6.047205 6.851762 37 H 4.410328 8.650182 11.382836 6.624791 7.513605 38 H 6.752839 10.705410 12.721197 8.010958 9.060354 39 H 7.106810 9.641878 9.785797 5.757255 7.679403 40 H 4.915329 7.282694 7.965502 3.580324 5.776017 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888821 43 H 7.270613 2.557633 4.499343 5.745424 5.019597 44 H 3.696781 2.323964 6.411783 3.345493 2.051405 45 H 3.625321 3.890268 6.706596 2.568938 2.057891 46 H 4.223601 4.805383 5.409376 2.567832 5.214088 47 H 3.538155 4.576884 6.401150 3.903553 5.931368 48 H 4.648453 3.724711 4.678646 3.272335 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851003 6.688501 0.000000 9 N 9.807942 12.012767 7.606753 0.000000 10 C 1.318946 1.355915 6.152871 10.864152 0.000000 11 C 2.201329 1.318749 5.760649 11.720386 2.083028 12 C 2.440485 3.587388 3.289163 9.909674 3.468228 13 C 3.197761 4.419905 2.953627 9.960088 4.223812 14 C 4.643355 5.818186 2.463187 10.008027 5.714939 15 C 5.690630 6.889101 3.133021 10.287482 6.726467 16 C 4.972333 6.463633 1.301575 8.865606 6.189591 17 C 6.464740 8.097772 2.300819 7.744353 7.717053 18 C 5.742077 7.617914 1.376355 6.843682 7.046257 19 C 8.883531 11.096277 6.464997 1.159436 9.994115 20 C 6.221867 8.289706 2.455756 5.377742 7.517182 21 C 7.231167 9.255832 3.729674 4.819526 8.484350 22 C 7.973858 10.081043 4.867854 3.501387 9.183058 23 C 7.832025 10.037410 5.070811 2.586412 9.013104 24 C 6.911464 9.155890 4.228662 3.501482 8.109270 25 C 6.047818 8.245554 2.849226 4.820530 7.316890 26 C 3.619711 4.165592 4.409661 11.309555 4.257382 27 C 3.999033 4.543957 5.166956 11.523270 4.468946 28 C 4.960925 4.962654 6.509669 12.847509 5.122908 29 C 5.548083 5.067737 7.178359 13.907606 5.570603 30 C 5.277847 4.721640 6.658253 13.739227 5.396380 31 C 4.364515 4.257593 5.336223 12.502399 4.760018 32 H 2.094568 2.144718 6.883982 10.893624 1.077452 33 H 3.224338 2.147066 6.088761 12.467145 3.140598 34 H 3.498942 5.419220 1.960035 8.142843 4.746539 35 H 5.062973 5.866221 3.314875 10.914292 6.005416 36 H 7.352429 8.954776 3.340584 7.705767 8.583120 37 H 7.627598 9.513587 4.076033 5.620160 8.860694 38 H 8.843846 10.901026 5.825757 3.483338 10.020909 39 H 7.088519 9.347169 4.861746 3.484027 8.221064 40 H 5.504690 7.690419 2.492035 5.631846 6.768187 41 H 3.953454 4.920323 4.918828 10.748135 4.542331 42 H 6.459382 5.753507 8.246825 14.915407 6.336254 43 H 6.033128 5.189932 7.413488 14.629170 6.054660 44 H 3.283957 3.899513 3.763494 10.633247 4.107162 45 H 2.619195 4.195461 2.695964 8.930506 3.815042 46 H 5.622609 7.075333 2.924511 9.531926 6.711377 47 H 6.651647 7.841267 3.442869 10.486691 7.717976 48 H 5.879069 6.795459 4.132724 11.228103 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696001 2.528857 1.560184 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892144 2.503748 1.499663 2.477767 17 C 7.054019 4.644591 4.772103 3.903873 4.682833 18 C 6.703063 4.263565 4.238173 3.656467 4.325930 19 C 10.730289 8.835618 8.880659 8.881282 9.192139 20 C 7.544527 5.242675 5.249535 4.912656 5.438142 21 C 8.531870 6.310377 6.508830 6.131031 6.724970 22 C 9.485899 7.381379 7.567711 7.321293 7.829321 23 C 9.564020 7.548416 7.584617 7.508225 7.869345 24 C 8.698049 6.686249 6.540791 6.558145 6.809236 25 C 7.652246 5.486101 5.286613 5.199987 5.509036 26 C 3.290236 2.527701 1.516850 2.516212 3.004202 27 C 4.024057 3.636015 2.525888 3.554996 3.567796 28 C 4.604453 4.771118 3.793533 4.696150 4.571905 29 C 4.615530 5.106205 4.334308 5.072640 5.081041 30 C 3.981937 4.383945 3.832050 4.406895 4.702361 31 C 3.265970 3.081815 2.546878 3.134166 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703234 4.709226 5.898734 34 H 4.706200 2.637003 1.919493 2.478745 3.008492 35 H 4.633974 2.753438 2.157452 1.089591 2.153816 36 H 7.918500 5.584743 5.821832 4.936867 5.688518 37 H 8.708525 6.490330 6.815717 6.306897 7.008864 38 H 10.312424 8.254331 8.534765 8.253617 8.805091 39 H 9.001138 7.130176 6.869203 7.025203 7.145112 40 H 7.109432 4.979043 4.551607 4.566329 4.737966 41 H 4.533141 3.895092 2.722534 3.780232 3.653966 42 H 5.438915 6.153210 5.413662 6.115909 6.037265 43 H 4.436851 5.042088 4.676263 5.095519 5.453603 44 H 2.638816 1.086271 2.183353 2.663772 4.134488 45 H 3.272220 1.087342 2.157241 2.846671 4.213367 46 H 6.184336 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598114 5.684250 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709049 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827998 7.187681 6.529846 10.533351 7.362482 28 C 6.071487 8.466742 7.874490 11.876157 8.738690 29 C 6.522989 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135363 7.910536 12.681638 9.046930 31 C 4.500262 6.782296 6.560242 11.425885 7.714577 32 H 7.059798 8.502737 7.734123 10.106483 8.040408 33 H 5.473847 7.181857 7.017169 11.439821 8.010369 34 H 2.469335 4.213062 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691221 36 H 3.478344 1.076110 2.207480 6.598755 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851446 5.050075 4.634566 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847724 7.102208 6.268092 9.800312 6.919760 42 H 7.580172 9.971504 9.579681 13.920243 10.585971 43 H 6.474828 8.685098 8.601758 13.554549 9.808965 44 H 3.044478 4.662482 4.599498 9.534967 5.743869 45 H 2.632096 3.930172 3.455486 7.854042 4.314690 46 H 2.745149 4.782140 4.140272 8.473091 5.014246 47 H 2.699051 4.526396 4.395800 9.382521 5.560967 48 H 3.427901 5.713552 5.374892 10.150500 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053644 8.998998 7.884241 6.673710 27 C 8.706291 9.618487 9.368543 8.137969 7.045777 28 C 10.083287 10.999959 10.732046 9.483123 8.411854 29 C 10.820299 11.833709 11.693544 10.504160 9.355607 30 C 10.279744 11.387018 11.407194 10.315775 9.085059 31 C 8.923802 10.050480 10.126105 9.084342 7.825454 32 H 8.968634 9.532352 9.245818 8.346830 7.705871 33 H 8.978013 10.028294 10.214252 9.379792 8.252057 34 H 5.148630 6.027096 5.843526 4.702629 3.516895 35 H 6.802564 8.064265 8.377794 7.511423 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285888 9.086441 8.704393 7.417401 6.422618 42 H 11.894845 12.899589 12.733650 11.524857 10.396032 43 H 10.990784 12.148264 12.253181 11.211707 9.951159 44 H 6.708180 7.877780 8.206321 7.444930 6.197120 45 H 5.311070 6.356373 6.567992 5.796198 4.630471 46 H 6.362429 7.338249 7.212592 6.061899 4.842182 47 H 6.749063 7.894656 8.045006 7.085685 5.785083 48 H 7.780553 8.868225 8.852721 7.736815 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137108 5.136013 5.710442 6.256631 6.252316 33 H 3.395672 4.310116 4.740017 4.451049 3.559727 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234972 8.256369 9.528706 9.938643 9.113838 37 H 8.326478 9.154200 10.513587 11.136023 10.473290 38 H 10.034383 10.646057 12.028443 12.830146 12.335321 39 H 8.099965 8.171419 9.468224 10.583374 10.535042 40 H 5.844652 6.096428 7.444632 8.443659 8.269315 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263850 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360036 3.611560 4.716419 5.485150 5.324308 47 H 3.995878 4.610888 5.522435 5.912919 5.448103 48 H 2.664135 3.038785 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715400 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390214 5.247605 0.000000 35 H 2.804533 7.004060 4.398967 3.488095 0.000000 36 H 7.763949 9.350315 8.015666 5.249475 5.199871 37 H 9.099241 9.418095 9.050850 5.696322 6.829037 38 H 10.984224 10.354210 10.832760 7.057187 8.936681 39 H 9.376399 8.350369 9.752132 4.963160 8.037909 40 H 7.066471 7.169669 7.724036 2.689746 5.584947 41 H 3.358345 5.063917 5.009582 3.154517 4.414017 42 H 3.376745 6.939963 5.224843 6.904383 5.947381 43 H 2.129402 6.930856 3.786210 6.532395 4.530778 44 H 2.972309 5.153517 2.540638 3.533881 2.451022 45 H 4.130950 4.682951 3.704674 2.395965 3.255693 46 H 4.353306 7.438573 6.392977 2.552160 3.054041 47 H 4.500931 8.579358 6.691780 3.836278 2.508406 48 H 3.199531 7.594378 5.775817 3.651992 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844540 10.137703 7.346895 5.421255 42 H 10.993852 12.214018 13.900802 11.565348 9.465169 43 H 9.610831 11.099793 13.062902 11.484711 9.181653 44 H 5.522434 6.720100 8.685368 7.982270 5.776370 45 H 4.826723 5.504200 7.207139 6.317666 4.271436 46 H 5.799764 6.801711 8.358195 6.287637 3.971290 47 H 5.429580 6.936205 8.818140 7.500493 5.133956 48 H 6.718148 8.072201 9.856834 7.990648 5.625354 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715952 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371164 6.436786 6.187898 4.651744 4.332317 47 H 4.719870 6.816329 6.074716 4.766473 4.906618 48 H 3.315582 5.103888 4.705185 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840699738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442168969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000006 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3128 2663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000141 0.000005899 0.000002277 2 9 0.000002958 0.000004467 0.000002042 3 9 -0.000002910 -0.000002559 -0.000001340 4 8 -0.000001229 -0.000001374 -0.000000563 5 7 0.000005033 -0.000001119 -0.000000195 6 7 0.000004960 -0.000003915 -0.000000709 7 7 0.000007233 -0.000003265 -0.000000432 8 7 -0.000001478 0.000001303 0.000000444 9 7 -0.000003693 -0.000007647 -0.000003389 10 6 0.000006457 -0.000005118 -0.000001144 11 6 0.000006577 -0.000000680 0.000000371 12 6 0.000003165 0.000000468 0.000000606 13 6 0.000000455 0.000000816 0.000000331 14 6 -0.000001211 0.000003216 0.000001206 15 6 -0.000004189 0.000003467 0.000000876 16 6 -0.000001043 0.000003296 0.000001131 17 6 -0.000000127 0.000004238 0.000001642 18 6 -0.000001145 0.000001713 0.000000552 19 6 -0.000003265 -0.000005997 -0.000002753 20 6 -0.000001685 -0.000000165 -0.000000280 21 6 -0.000000810 0.000000018 -0.000000095 22 6 -0.000001357 -0.000001839 -0.000000907 23 6 -0.000002784 -0.000004023 -0.000001899 24 6 -0.000003570 -0.000004315 -0.000002136 25 6 -0.000002935 -0.000002447 -0.000001245 26 6 0.000000117 0.000000899 0.000000285 27 6 -0.000001355 -0.000000914 -0.000000521 28 6 -0.000001455 -0.000000842 -0.000000495 29 6 -0.000000134 0.000001016 0.000000377 30 6 0.000001390 0.000002759 0.000001227 31 6 0.000001519 0.000002580 0.000001183 32 1 0.000006853 -0.000006918 -0.000001911 33 1 0.000007153 0.000000815 0.000001192 34 1 -0.000001361 -0.000001174 -0.000000694 35 1 -0.000000138 0.000004894 0.000001915 36 1 0.000000166 0.000005056 0.000002028 37 1 0.000000201 0.000001730 0.000000693 38 1 -0.000000746 -0.000001663 -0.000000751 39 1 -0.000004559 -0.000006020 -0.000002874 40 1 -0.000003626 -0.000002612 -0.000001423 41 1 -0.000002419 -0.000002360 -0.000001208 42 1 -0.000000256 0.000001000 0.000000372 43 1 0.000002441 0.000004240 0.000001933 44 1 0.000004237 0.000002389 0.000001443 45 1 0.000003279 0.000000105 0.000000412 46 1 -0.000005265 0.000001813 0.000000096 47 1 -0.000005182 0.000005193 0.000001431 48 1 -0.000004409 0.000003573 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007647 RMS 0.000002883 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 0.000000060 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= -8.64D-12 DEPred=-2.39D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.36034060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000045 0.000004 NO Predicted change in Energy=-2.565131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902677 8.103439 6.707366 2 9 0 -1.697007 11.031331 3.033308 3 9 0 2.321698 9.168307 -0.073668 4 8 0 1.177110 8.315093 4.493239 5 7 0 1.079485 11.286961 4.980479 6 7 0 2.365759 11.070370 5.323373 7 7 0 2.157502 13.025868 4.211452 8 7 0 -0.480708 7.326349 6.511795 9 7 0 3.577532 4.015280 12.028150 10 6 0 2.968060 12.140474 4.841992 11 6 0 0.976224 12.449073 4.316285 12 6 0 0.046925 10.313923 5.241099 13 6 0 0.063436 9.133613 4.239871 14 6 0 -1.258348 8.319581 4.396128 15 6 0 -1.263065 7.089959 3.487267 16 6 0 -1.428185 7.895643 5.824561 17 6 0 -2.170573 7.374897 8.072492 18 6 0 -0.877302 7.027783 7.795510 19 6 0 2.820976 4.525276 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209757 6.269776 10.078401 22 6 0 0.686071 5.658936 10.933823 23 6 0 1.889901 5.153162 10.432327 24 6 0 2.181763 5.265489 9.070249 25 6 0 1.275990 5.876076 8.223172 26 6 0 0.193145 9.629453 2.812232 27 6 0 1.221581 9.170876 1.995450 28 6 0 1.318262 9.627105 0.694061 29 6 0 0.425114 10.532913 0.153628 30 6 0 -0.603144 11.000356 0.960304 31 6 0 -0.697121 10.542545 2.259201 32 1 0 4.028916 12.289727 4.956919 33 1 0 0.035988 12.825307 3.949064 34 1 0 0.990446 7.853043 5.328562 35 1 0 -2.085184 8.975592 4.125572 36 1 0 -2.727364 7.232367 8.982263 37 1 0 -1.128287 6.670806 10.482298 38 1 0 0.463895 5.576453 11.987650 39 1 0 3.111318 4.873558 8.683835 40 1 0 1.495421 5.957787 7.169223 41 1 0 1.937476 8.463539 2.382140 42 1 0 0.535756 10.864235 -0.867928 43 1 0 -1.327372 11.713801 0.596284 44 1 0 -0.907542 10.831616 5.209931 45 1 0 0.199404 9.921305 6.243553 46 1 0 -0.412921 6.452160 3.721840 47 1 0 -2.178818 6.518864 3.627762 48 1 0 -1.198161 7.387792 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850247 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382803 3.400843 5.619269 3.013127 0.000000 6 N 6.202784 4.663903 5.722572 3.113448 1.348698 7 N 7.487677 4.497048 5.768014 4.819955 2.185708 8 N 2.551088 5.225528 7.390170 2.792946 4.523890 9 N 9.328285 12.567932 13.213054 9.001406 10.430113 10 C 7.364973 5.124879 5.780594 4.238239 2.077108 11 C 6.296641 3.286669 5.643174 4.142639 1.342506 12 C 3.966905 2.903501 5.893536 2.414940 1.442534 13 C 3.993447 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752933 3.991090 5.463544 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955659 4.301386 17 C 1.711817 6.243969 9.474003 4.990190 5.952114 18 C 2.538353 6.275260 8.760103 4.096678 5.467542 19 C 8.171468 11.458178 12.306794 7.973113 9.426062 20 C 3.975386 7.547051 9.487651 4.770102 6.243078 21 C 4.688071 8.632361 10.856990 6.107434 7.267949 22 C 6.059508 9.846818 11.668582 6.984082 8.201935 23 C 6.748946 10.107634 11.255388 6.765992 8.246387 24 C 6.284004 9.205131 9.942977 5.590924 7.362021 25 C 4.971929 7.896206 8.987205 4.457688 6.311209 26 C 5.204316 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602773 29 C 7.741319 3.611699 2.347519 4.931171 4.929025 30 C 6.834376 2.344107 3.602805 4.781377 4.367515 31 C 5.531717 1.355701 4.055129 3.669497 3.334043 32 H 8.284689 6.170093 6.161547 4.913809 3.115323 33 H 6.208061 2.657110 5.897498 4.684049 2.125843 34 H 4.137657 4.753115 5.717188 0.972676 3.452663 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133290 10.547548 6.047193 6.851722 37 H 4.410330 8.650149 11.382808 6.624754 7.513531 38 H 6.752841 10.705392 12.721172 8.010931 9.060314 39 H 7.106807 9.641919 9.785817 5.757292 7.679513 40 H 4.915323 7.282735 7.965528 3.580377 5.776131 41 H 6.501103 4.497448 2.583664 2.248762 3.931822 42 H 8.765266 4.498087 2.587781 5.970893 5.888820 43 H 7.270600 2.557632 4.499343 5.745425 5.019594 44 H 3.696732 2.323969 6.411786 3.345491 2.051405 45 H 3.625282 3.890271 6.706595 2.568935 2.057891 46 H 4.223621 4.805388 5.409388 2.567834 5.214091 47 H 3.538193 4.576884 6.401154 3.903554 5.931368 48 H 4.648474 3.724716 4.678647 3.272331 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851022 6.688516 0.000000 9 N 9.807993 12.012824 7.606751 0.000000 10 C 1.318946 1.355915 6.152889 10.864212 0.000000 11 C 2.201330 1.318749 5.760661 11.720432 2.083029 12 C 2.440485 3.587387 3.289174 9.909700 3.468227 13 C 3.197764 4.419905 2.953631 9.960096 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889103 3.133007 10.287454 6.726470 16 C 4.972332 6.463627 1.301575 8.865604 6.189588 17 C 6.464710 8.097736 2.300820 7.744351 7.717020 18 C 5.742074 7.617908 1.376355 6.843681 7.046254 19 C 8.883577 11.096327 6.464995 1.159436 9.994168 20 C 6.221880 8.289718 2.455755 5.377741 7.517196 21 C 7.231132 9.255796 3.729670 4.819526 8.484314 22 C 7.973839 10.081024 4.867850 3.501386 9.183039 23 C 7.832062 10.037449 5.070809 2.586412 9.013146 24 C 6.911553 9.155980 4.228662 3.501482 8.109367 25 C 6.047902 8.245634 2.849227 4.820530 7.316978 26 C 3.619713 4.165591 4.409664 11.309561 4.257383 27 C 3.999036 4.543960 5.166957 11.523270 4.468949 28 C 4.960926 4.962656 6.509670 12.847508 5.122909 29 C 5.548083 5.067734 7.178360 13.907608 5.570600 30 C 5.277845 4.721634 6.658256 13.739234 5.396375 31 C 4.364514 4.257587 5.336226 12.502408 4.760014 32 H 2.094568 2.144718 6.884002 10.893692 1.077452 33 H 3.224338 2.147066 6.088768 12.467186 3.140598 34 H 3.498957 5.419231 1.960036 8.142845 4.746554 35 H 5.062974 5.866216 3.314876 10.914293 6.005415 36 H 7.352390 8.954730 3.340584 7.705764 8.583076 37 H 7.627517 9.513502 4.076026 5.620161 8.860608 38 H 8.843799 10.900978 5.825752 3.483337 10.020860 39 H 7.088655 9.347305 4.861748 3.484027 8.221213 40 H 5.504830 7.690547 2.492039 5.631847 6.768330 41 H 3.953459 4.920328 4.918828 10.748130 4.542337 42 H 6.459381 5.753504 8.246826 14.915409 6.336250 43 H 6.033125 5.189924 7.413491 14.629179 6.054653 44 H 3.283957 3.899512 3.763500 10.633271 4.107162 45 H 2.619193 4.195460 2.695979 8.930535 3.815041 46 H 5.622617 7.075339 2.924492 9.531888 6.711385 47 H 6.651652 7.841266 3.442856 10.486659 7.717979 48 H 5.879072 6.795460 4.132712 11.228072 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695998 2.528857 1.560186 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892137 2.503746 1.499663 2.477768 17 C 7.053984 4.644562 4.772092 3.903874 4.682846 18 C 6.703056 4.263559 4.238169 3.656465 4.325926 19 C 10.730330 8.835642 8.880665 8.881277 9.192113 20 C 7.544536 5.242680 5.249535 4.912653 5.438129 21 C 8.531837 6.310349 6.508812 6.131025 6.724968 22 C 9.485882 7.381363 7.567698 7.321287 7.829313 23 C 9.564052 7.548435 7.584621 7.508221 7.869322 24 C 8.698125 6.686300 6.540814 6.558143 6.809201 25 C 7.652315 5.486151 5.286637 5.199986 5.509003 26 C 3.290235 2.527701 1.516850 2.516213 3.004206 27 C 4.024059 3.636015 2.525889 3.554998 3.567801 28 C 4.604455 4.771118 3.793533 4.696152 4.571910 29 C 4.615529 5.106206 4.334308 5.072641 5.081046 30 C 3.981933 4.383946 3.832051 4.406896 4.702366 31 C 3.265966 3.081816 2.546878 3.134167 3.707936 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824273 3.703231 4.709219 5.898730 34 H 4.706208 2.637008 1.919494 2.478743 3.008484 35 H 4.633969 2.753438 2.157453 1.089591 2.153817 36 H 7.918455 5.584709 5.821819 4.936868 5.688534 37 H 8.708447 6.490269 6.815682 6.306888 7.008874 38 H 10.312382 8.254298 8.534743 8.253609 8.805089 39 H 9.001252 7.130253 6.869241 7.025203 7.145066 40 H 7.109544 4.979129 4.551654 4.566330 4.737916 41 H 4.533145 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037271 43 H 4.436845 5.042089 4.676264 5.095519 5.453608 44 H 2.638815 1.086271 2.183352 2.663769 4.134485 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184339 4.175262 2.772267 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257518 6.734457 27 C 4.827999 7.187676 6.529844 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876155 8.738687 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135355 7.910533 12.681644 9.046931 31 C 4.500260 6.782286 6.560239 11.425892 7.714578 32 H 7.059797 8.502706 7.734122 10.106543 8.040425 33 H 5.473836 7.181819 7.017160 11.439856 8.010374 34 H 2.469332 4.213052 3.202401 7.087680 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851442 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756444 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268090 9.800307 6.919756 42 H 7.580172 9.971499 9.579679 13.920244 10.585970 43 H 6.474827 8.685088 8.601755 13.554557 9.808966 44 H 3.044467 4.662446 4.599487 9.534988 5.743870 45 H 2.632092 3.930140 3.455480 7.854068 4.314697 46 H 2.745148 4.782149 4.140263 8.473055 5.014226 47 H 2.699054 4.526420 4.395801 9.382491 5.560956 48 H 3.427902 5.713563 5.374887 10.150472 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015421 9.053630 8.999001 7.884260 6.673730 27 C 8.706274 9.618472 9.368542 8.137984 7.045793 28 C 10.083270 10.999943 10.732044 9.483135 8.411868 29 C 10.820282 11.833695 11.693544 10.504175 9.355623 30 C 10.279729 11.387006 11.407198 10.315794 9.085078 31 C 8.923786 10.050468 10.126111 9.084364 7.825475 32 H 8.968597 9.532333 9.245866 8.346938 7.705968 33 H 8.977981 10.028276 10.214279 9.379857 8.252116 34 H 5.148610 6.027080 5.843526 4.702648 3.516917 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267344 5.289222 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086423 8.704388 7.417412 6.422631 42 H 11.894829 12.899575 12.733649 11.524871 10.396046 43 H 10.990770 12.148253 12.253187 11.211728 9.951179 44 H 6.708151 7.877763 8.206336 7.444973 6.197162 45 H 5.311039 6.356356 6.568013 5.796256 4.630531 46 H 6.362421 7.338234 7.212560 6.061852 4.842137 47 H 6.749073 7.894655 8.044981 7.085639 5.785039 48 H 7.780548 8.868215 8.852696 7.736780 6.467240 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137109 5.136016 5.710444 6.256628 6.252311 33 H 3.395669 4.310116 4.740018 4.451047 3.559722 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113828 37 H 8.326445 9.154169 10.513558 11.135993 10.473258 38 H 10.034361 10.646033 12.028419 12.830123 12.335300 39 H 8.099999 8.171446 9.468249 10.583403 10.535075 40 H 5.844692 6.096462 7.444662 8.443690 8.269350 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176692 5.237499 4.263855 45 H 3.443716 4.433325 5.668797 6.124720 5.451711 46 H 3.360043 3.611570 4.716430 5.485160 5.324317 47 H 3.995880 4.610891 5.522439 5.912922 5.448105 48 H 2.664137 3.038786 3.795161 4.214834 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715397 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390231 5.247609 0.000000 35 H 2.804532 7.004060 4.398958 3.488094 0.000000 36 H 7.763937 9.350273 8.015620 5.249464 5.199872 37 H 9.099208 9.418006 9.050777 5.696289 6.829030 38 H 10.984204 10.354158 10.832720 7.057164 8.936678 39 H 9.376435 8.350536 9.752231 4.963193 8.037915 40 H 7.066510 7.169822 7.724130 2.689801 5.584952 41 H 3.358345 5.063924 5.009583 3.154516 4.414017 42 H 3.376745 6.939959 5.224843 6.904383 5.947381 43 H 2.129402 6.930849 3.786203 6.532395 4.530778 44 H 2.972313 5.153516 2.540637 3.533883 2.451020 45 H 4.130951 4.682950 3.704674 2.395968 3.255696 46 H 4.353312 7.438584 6.392976 2.552150 3.054041 47 H 4.500932 8.579363 6.691772 3.836272 2.508404 48 H 3.199536 7.594381 5.775814 3.651981 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685994 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769023 4.285873 4.942338 2.465913 0.000000 41 H 8.175459 8.844510 10.137678 7.346919 5.421288 42 H 10.993847 12.213988 13.900779 11.565375 9.465198 43 H 9.610820 11.099762 13.062882 11.484745 9.181687 44 H 5.522393 6.720039 8.685335 7.982337 5.776441 45 H 4.826685 5.504132 7.207103 6.317750 4.271534 46 H 5.799777 6.801716 8.358186 6.287578 3.971224 47 H 5.429610 6.936236 8.818151 7.500429 5.133885 48 H 6.718164 8.072206 9.856829 7.990603 5.625308 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715957 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371173 6.436797 6.187906 4.651741 4.332314 47 H 4.719874 6.816332 6.074717 4.766469 4.906618 48 H 3.315580 5.103894 4.705192 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704163 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842009808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443478966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000007 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1993 1019. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2063 290. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000115 0.000005894 0.000002366 2 9 0.000002984 0.000004337 0.000002086 3 9 -0.000002881 -0.000002590 -0.000001340 4 8 -0.000001002 -0.000001416 -0.000000789 5 7 0.000004777 -0.000001518 0.000000306 6 7 0.000004538 -0.000003770 -0.000001223 7 7 0.000008085 -0.000003144 -0.000000328 8 7 -0.000001519 0.000001343 0.000000244 9 7 -0.000003703 -0.000007591 -0.000003422 10 6 0.000006404 -0.000004628 -0.000001177 11 6 0.000006681 -0.000001269 0.000000403 12 6 0.000003335 0.000000730 0.000000607 13 6 0.000000044 0.000000752 0.000000341 14 6 -0.000001152 0.000003323 0.000001076 15 6 -0.000004217 0.000003488 0.000000877 16 6 -0.000000804 0.000003264 0.000001223 17 6 -0.000000361 0.000004163 0.000001587 18 6 -0.000001074 0.000001887 0.000000601 19 6 -0.000003243 -0.000006052 -0.000002697 20 6 -0.000001617 -0.000000250 -0.000000262 21 6 -0.000000898 0.000000034 -0.000000084 22 6 -0.000001409 -0.000001898 -0.000000870 23 6 -0.000002653 -0.000004083 -0.000001899 24 6 -0.000003465 -0.000004307 -0.000002050 25 6 -0.000003042 -0.000002349 -0.000001319 26 6 0.000000151 0.000000799 0.000000413 27 6 -0.000001343 -0.000000949 -0.000000517 28 6 -0.000001443 -0.000000817 -0.000000489 29 6 -0.000000116 0.000000964 0.000000369 30 6 0.000001343 0.000002787 0.000001257 31 6 0.000001404 0.000002758 0.000001241 32 1 0.000006749 -0.000006944 -0.000001946 33 1 0.000006988 0.000000988 0.000001137 34 1 -0.000001390 -0.000001271 -0.000000575 35 1 -0.000000128 0.000004915 0.000001889 36 1 0.000000162 0.000005071 0.000001968 37 1 0.000000223 0.000001643 0.000000676 38 1 -0.000000758 -0.000001692 -0.000000732 39 1 -0.000004547 -0.000005977 -0.000002864 40 1 -0.000003606 -0.000002561 -0.000001432 41 1 -0.000002397 -0.000002401 -0.000001207 42 1 -0.000000255 0.000001006 0.000000354 43 1 0.000002469 0.000004226 0.000001943 44 1 0.000004186 0.000002456 0.000001420 45 1 0.000003215 0.000000067 0.000000401 46 1 -0.000005221 0.000001798 0.000000111 47 1 -0.000005191 0.000005190 0.000001437 48 1 -0.000004418 0.000003593 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008085 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000062 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= 5.46D-12 DEPred=-2.57D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.85436418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Quartic linear search produced a step of -0.57066. Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 0.00000 2.77037 R32 2.69659 0.00000 -0.00000 0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R38 2.04118 0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 -0.00000 0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 -0.00000 0.00000 2.03737 R47 2.61184 0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 -0.00000 1.56211 A2 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 -0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 0.00000 1.95799 A9 2.01145 -0.00000 -0.00000 0.00000 -0.00000 2.01145 A10 2.12126 0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 0.00000 -0.00000 1.97128 A16 1.87789 0.00000 -0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 0.00000 -0.00000 0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 -0.00000 0.00000 1.90079 A25 1.93955 -0.00000 -0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 -0.00000 0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 0.00000 1.87957 A30 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 0.00000 -0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 -0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 -0.00000 0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 0.00000 2.09489 A59 2.09453 -0.00000 -0.00000 0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 -0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 -0.00000 0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 0.00000 -0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 -0.00000 0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 -0.00000 0.00000 2.04479 A69 2.08938 -0.00000 -0.00000 0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 0.00000 2.09047 A71 2.10334 0.00000 -0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 -0.00000 0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 -0.00000 0.00000 2.07461 A74 2.14027 -0.00000 -0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 0.00000 2.10004 A77 2.12056 -0.00000 -0.00000 0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 -0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 -0.00000 0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 -0.00000 0.00000 2.05773 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 A85 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 -0.00001 0.00000 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 -0.00000 0.00000 0.00532 D4 -3.12113 0.00000 -0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 -0.00000 -0.00000 -0.00001 1.24525 D6 -0.84944 -0.00000 -0.00001 -0.00000 -0.00001 -0.84945 D7 -2.93282 0.00000 -0.00001 -0.00000 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 -0.00000 0.00000 0.00646 D9 3.07602 0.00000 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0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D105 0.02857 -0.00000 -0.00000 0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 -0.00000 0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 -0.00000 0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 -0.00000 0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 -0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 -0.00000 0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.188143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902689 8.103416 6.707359 2 9 0 -1.697003 11.031340 3.033316 3 9 0 2.321683 9.168300 -0.073676 4 8 0 1.177105 8.315084 4.493232 5 7 0 1.079500 11.286951 4.980479 6 7 0 2.365773 11.070348 5.323367 7 7 0 2.157528 13.025850 4.211452 8 7 0 -0.480710 7.326356 6.511797 9 7 0 3.577543 4.015314 12.028161 10 6 0 2.968081 12.140449 4.841987 11 6 0 0.976247 12.449065 4.316287 12 6 0 0.046933 10.313920 5.241099 13 6 0 0.063434 9.133611 4.239870 14 6 0 -1.258354 8.319586 4.396130 15 6 0 -1.263081 7.089967 3.487264 16 6 0 -1.428189 7.895642 5.824561 17 6 0 -2.170583 7.374874 8.072484 18 6 0 -0.877307 7.027777 7.795508 19 6 0 2.820984 4.525303 11.312744 20 6 0 0.069022 6.385151 8.712402 21 6 0 -0.209777 6.269743 10.078395 22 6 0 0.686053 5.658911 10.933819 23 6 0 1.889906 5.153179 10.432333 24 6 0 2.181786 5.265541 9.070262 25 6 0 1.276010 5.876119 8.223183 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221572 9.170872 1.995445 28 6 0 1.318252 9.627102 0.694057 29 6 0 0.425106 10.532916 0.153628 30 6 0 -0.603146 11.000364 0.960309 31 6 0 -0.697122 10.542551 2.259205 32 1 0 4.028939 12.289693 4.956911 33 1 0 0.036012 12.825307 3.949071 34 1 0 0.990442 7.853039 5.328558 35 1 0 -2.085187 8.975602 4.125579 36 1 0 -2.727378 7.232334 8.982251 37 1 0 -1.128326 6.670738 10.482286 38 1 0 0.463863 5.576401 11.987641 39 1 0 3.111358 4.873643 8.683855 40 1 0 1.495456 5.957856 7.169238 41 1 0 1.937464 8.463530 2.382132 42 1 0 0.535747 10.864239 -0.867927 43 1 0 -1.327372 11.713813 0.596292 44 1 0 -0.907530 10.831620 5.209934 45 1 0 0.199411 9.921300 6.243553 46 1 0 -0.412938 6.452165 3.721829 47 1 0 -2.178835 6.518876 3.627763 48 1 0 -1.198183 7.387804 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850259 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646706 4.215435 4.784839 0.000000 5 N 5.382828 3.400845 5.619268 3.013126 0.000000 6 N 6.202806 4.663904 5.722570 3.113444 1.348698 7 N 7.487704 4.497053 5.768012 4.819953 2.185708 8 N 2.551088 5.225525 7.390170 2.792944 4.523881 9 N 9.328286 12.567923 13.213058 9.001405 10.430088 10 C 7.364997 5.124882 5.780592 4.238236 2.077108 11 C 6.296668 3.286673 5.643172 4.142638 1.342506 12 C 3.966928 2.903500 5.893536 2.414940 1.442534 13 C 3.993456 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752920 3.991088 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301389 17 C 1.711817 6.243976 9.474004 4.990196 5.952133 18 C 2.538353 6.275261 8.760105 4.096681 5.467545 19 C 8.171469 11.458170 12.306798 7.973113 9.426040 20 C 3.975386 7.547048 9.487653 4.770103 6.243073 21 C 4.688071 8.632369 10.857001 6.107447 7.267968 22 C 6.059508 9.846822 11.668592 6.984093 8.201944 23 C 6.748947 10.107628 11.255392 6.765992 8.246370 24 C 6.284005 9.205116 9.942972 5.590912 7.361979 25 C 4.971931 7.896191 8.987199 4.457675 6.311168 26 C 5.204323 2.363644 3.615496 2.349790 2.869535 27 C 6.352253 3.613391 2.343398 2.640699 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602773 29 C 7.741323 3.611699 2.347519 4.931170 4.929025 30 C 6.834383 2.344107 3.602805 4.781377 4.367516 31 C 5.531725 1.355701 4.055130 3.669497 3.334044 32 H 8.284712 6.170096 6.161544 4.913805 3.115324 33 H 6.208090 2.657116 5.897498 4.684049 2.125844 34 H 4.137663 4.753114 5.717188 0.972676 3.452657 35 H 2.845102 2.360039 6.090269 3.348731 4.011038 36 H 2.442263 7.133299 10.547549 6.047200 6.851745 37 H 4.410329 8.650167 11.382825 6.624775 7.513574 38 H 6.752840 10.705402 12.721187 8.010946 9.060337 39 H 7.106808 9.641896 9.785806 5.757271 7.679450 40 H 4.915326 7.282711 7.965513 3.580346 5.776065 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765269 4.498087 2.587781 5.970893 5.888820 43 H 7.270608 2.557632 4.499343 5.745425 5.019596 44 H 3.696760 2.323966 6.411784 3.345492 2.051405 45 H 3.625305 3.890269 6.706596 2.568937 2.057891 46 H 4.223610 4.805385 5.409381 2.567833 5.214089 47 H 3.538170 4.576884 6.401152 3.903554 5.931368 48 H 4.648461 3.724712 4.678647 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688507 0.000000 9 N 9.807964 12.012791 7.606753 0.000000 10 C 1.318946 1.355915 6.152879 10.864178 0.000000 11 C 2.201330 1.318749 5.760654 11.720405 2.083028 12 C 2.440485 3.587388 3.289167 9.909685 3.468228 13 C 3.197762 4.419905 2.953628 9.960091 4.223813 14 C 4.643356 5.818186 2.463186 10.008025 5.714940 15 C 5.690632 6.889102 3.133016 10.287471 6.726469 16 C 4.972333 6.463631 1.301575 8.865605 6.189590 17 C 6.464728 8.097756 2.300820 7.744352 7.717039 18 C 5.742076 7.617911 1.376355 6.843681 7.046255 19 C 8.883551 11.096298 6.464996 1.159436 9.994138 20 C 6.221873 8.289711 2.455755 5.377742 7.517188 21 C 7.231152 9.255817 3.729672 4.819526 8.484335 22 C 7.973850 10.081035 4.867852 3.501387 9.183050 23 C 7.832041 10.037427 5.070810 2.586412 9.013122 24 C 6.911502 9.155928 4.228662 3.501482 8.109311 25 C 6.047854 8.245588 2.849226 4.820530 7.316927 26 C 3.619711 4.165591 4.409662 11.309558 4.257382 27 C 3.999034 4.543959 5.166956 11.523270 4.468947 28 C 4.960925 4.962655 6.509670 12.847509 5.122907 29 C 5.548082 5.067735 7.178359 13.907607 5.570601 30 C 5.277846 4.721636 6.658254 13.739230 5.396377 31 C 4.364514 4.257590 5.336224 12.502403 4.760016 32 H 2.094568 2.144718 6.883991 10.893654 1.077452 33 H 3.224338 2.147066 6.088763 12.467162 3.140598 34 H 3.498948 5.419225 1.960036 8.142844 4.746546 35 H 5.062973 5.866218 3.314876 10.914292 6.005415 36 H 7.352413 8.954757 3.340584 7.705765 8.583102 37 H 7.627564 9.513551 4.076030 5.620161 8.860658 38 H 8.843826 10.901005 5.825755 3.483337 10.020888 39 H 7.088577 9.347227 4.861747 3.484027 8.221128 40 H 5.504749 7.690473 2.492037 5.631846 6.768248 41 H 3.953456 4.920326 4.918828 10.748133 4.542334 42 H 6.459381 5.753506 8.246826 14.915408 6.336251 43 H 6.033126 5.189928 7.413490 14.629174 6.054656 44 H 3.283957 3.899512 3.763496 10.633256 4.107162 45 H 2.619194 4.195461 2.695970 8.930517 3.815042 46 H 5.622613 7.075335 2.924504 9.531911 6.711380 47 H 6.651649 7.841266 3.442864 10.486678 7.717977 48 H 5.879071 6.795460 4.132720 11.228091 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503747 1.499663 2.477768 17 C 7.054004 4.644579 4.772098 3.903873 4.682839 18 C 6.703059 4.263562 4.238172 3.656466 4.325929 19 C 10.730306 8.835628 8.880661 8.881280 9.192129 20 C 7.544530 5.242677 5.249535 4.912654 5.438137 21 C 8.531856 6.310364 6.508822 6.131028 6.724970 22 C 9.485891 7.381371 7.567705 7.321291 7.829319 23 C 9.564033 7.548423 7.584619 7.508223 7.869336 24 C 8.698081 6.686270 6.540801 6.558145 6.809222 25 C 7.652275 5.486122 5.286623 5.199987 5.509023 26 C 3.290236 2.527701 1.516850 2.516212 3.004204 27 C 4.024058 3.636015 2.525889 3.554997 3.567799 28 C 4.604454 4.771118 3.793533 4.696151 4.571908 29 C 4.615529 5.106205 4.334308 5.072641 5.081043 30 C 3.981935 4.383945 3.832051 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118617 6.635639 7.563233 33 H 1.077240 2.824274 3.703233 4.709222 5.898732 34 H 4.706203 2.637005 1.919493 2.478744 3.008490 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918481 5.584729 5.821827 4.936867 5.688525 37 H 8.708491 6.490304 6.815702 6.306893 7.008869 38 H 10.312406 8.254316 8.534755 8.253613 8.805091 39 H 9.001186 7.130208 6.869219 7.025204 7.145093 40 H 7.109479 4.979079 4.551627 4.566329 4.737946 41 H 4.533143 3.895092 2.722534 3.780233 3.653968 42 H 5.438915 6.153210 5.413662 6.115910 6.037268 43 H 4.436848 5.042088 4.676264 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184337 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722554 10.257516 6.734458 27 C 4.827998 7.187679 6.529845 10.533351 7.362481 28 C 6.071488 8.466740 7.874489 11.876156 8.738689 29 C 6.522990 8.911740 8.507679 12.897965 9.517529 30 C 5.829317 8.135359 7.910535 12.681640 9.046930 31 C 4.500261 6.782292 6.560241 11.425888 7.714577 32 H 7.059798 8.502725 7.734123 10.106509 8.040416 33 H 5.473842 7.181840 7.017164 11.439835 8.010370 34 H 2.469334 4.213058 3.202404 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718318 2.721995 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144446 41 H 4.847725 7.102206 6.268091 9.800310 6.919759 42 H 7.580172 9.971502 9.579680 13.920243 10.585971 43 H 6.474828 8.685094 8.601756 13.554553 9.808966 44 H 3.044473 4.662466 4.599493 9.534975 5.743869 45 H 2.632094 3.930159 3.455483 7.854052 4.314692 46 H 2.745149 4.782145 4.140269 8.473077 5.014239 47 H 2.699052 4.526406 4.395800 9.382509 5.560963 48 H 3.427902 5.713557 5.374890 10.150490 6.474977 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015431 9.053638 8.998999 7.884249 6.673718 27 C 8.706284 9.618481 9.368543 8.137976 7.045784 28 C 10.083280 10.999952 10.732045 9.483128 8.411860 29 C 10.820292 11.833703 11.693544 10.504167 9.355614 30 C 10.279737 11.387013 11.407196 10.315783 9.085067 31 C 8.923795 10.050475 10.126108 9.084351 7.825463 32 H 8.968619 9.532345 9.245839 8.346877 7.705913 33 H 8.977998 10.028285 10.214263 9.379819 8.252082 34 H 5.148622 6.027089 5.843526 4.702637 3.516904 35 H 6.802562 8.064264 8.377794 7.511425 6.139609 36 H 2.909712 4.235067 5.267346 5.289226 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285880 9.086433 8.704391 7.417406 6.422623 42 H 11.894838 12.899583 12.733649 11.524863 10.396038 43 H 10.990778 12.148259 12.253183 11.211716 9.951168 44 H 6.708166 7.877772 8.206326 7.444947 6.197137 45 H 5.311056 6.356365 6.568000 5.796222 4.630496 46 H 6.362427 7.338244 7.212580 6.061881 4.842164 47 H 6.749067 7.894656 8.044996 7.085666 5.785065 48 H 7.780552 8.868222 8.852712 7.736802 6.467260 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137108 5.136014 5.710442 6.256629 6.252313 33 H 3.395671 4.310117 4.740018 4.451049 3.559725 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234968 8.256367 9.528704 9.938641 9.113834 37 H 8.326464 9.154187 10.513575 11.136010 10.473276 38 H 10.034374 10.646047 12.028433 12.830136 12.335312 39 H 8.099980 8.171431 9.468235 10.583387 10.535056 40 H 5.844669 6.096442 7.444645 8.443672 8.269330 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360039 3.611564 4.716424 5.485153 5.324311 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664137 3.038786 3.795161 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933276 4.152841 0.000000 34 H 4.416138 5.390221 5.247607 0.000000 35 H 2.804533 7.004060 4.398962 3.488095 0.000000 36 H 7.763944 9.350298 8.015646 5.249470 5.199871 37 H 9.099227 9.418057 9.050818 5.696308 6.829034 38 H 10.984216 10.354189 10.832743 7.057177 8.936680 39 H 9.376414 8.350441 9.752174 4.963174 8.037912 40 H 7.066487 7.169734 7.724075 2.689769 5.584949 41 H 3.358345 5.063919 5.009583 3.154517 4.414017 42 H 3.376745 6.939960 5.224844 6.904383 5.947381 43 H 2.129402 6.930852 3.786207 6.532395 4.530778 44 H 2.972311 5.153516 2.540637 3.533882 2.451021 45 H 4.130950 4.682950 3.704674 2.395966 3.255694 46 H 4.353308 7.438578 6.392976 2.552157 3.054041 47 H 4.500931 8.579361 6.691776 3.836276 2.508405 48 H 3.199533 7.594380 5.775816 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263286 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304229 4.943564 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175462 8.844527 10.137693 7.346905 5.421269 42 H 10.993850 12.214005 13.900792 11.565360 9.465181 43 H 9.610827 11.099779 13.062893 11.484725 9.181668 44 H 5.522416 6.720073 8.685353 7.982298 5.776399 45 H 4.826707 5.504170 7.207123 6.317701 4.271477 46 H 5.799770 6.801715 8.358192 6.287614 3.971264 47 H 5.429592 6.936218 8.818145 7.500467 5.133927 48 H 6.718155 8.072203 9.856833 7.990631 5.625336 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371168 6.436790 6.187901 4.651742 4.332316 47 H 4.719872 6.816331 6.074716 4.766471 4.906618 48 H 3.315583 5.103891 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841241252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442710451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000003 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000088 0.000005924 0.000002384 2 9 0.000002956 0.000004407 0.000002078 3 9 -0.000002955 -0.000002546 -0.000001291 4 8 -0.000001100 -0.000001373 -0.000000687 5 7 0.000005101 -0.000001626 0.000000234 6 7 0.000004479 -0.000003686 -0.000001100 7 7 0.000008040 -0.000003120 -0.000000332 8 7 -0.000001543 0.000001345 0.000000259 9 7 -0.000003737 -0.000007600 -0.000003442 10 6 0.000006350 -0.000004850 -0.000001211 11 6 0.000006539 -0.000001103 0.000000442 12 6 0.000003357 0.000000737 0.000000592 13 6 0.000000197 0.000000732 0.000000411 14 6 -0.000001207 0.000003268 0.000001119 15 6 -0.000004193 0.000003505 0.000000902 16 6 -0.000000746 0.000003171 0.000001313 17 6 -0.000000404 0.000004241 0.000001649 18 6 -0.000001088 0.000001883 0.000000330 19 6 -0.000003305 -0.000005988 -0.000002762 20 6 -0.000001584 -0.000000264 -0.000000195 21 6 -0.000000905 0.000000066 -0.000000007 22 6 -0.000001303 -0.000001893 -0.000000906 23 6 -0.000002630 -0.000004101 -0.000001891 24 6 -0.000003550 -0.000004329 -0.000002004 25 6 -0.000002921 -0.000002450 -0.000001339 26 6 0.000000204 0.000000761 0.000000418 27 6 -0.000001252 -0.000000962 -0.000000620 28 6 -0.000001403 -0.000000858 -0.000000510 29 6 -0.000000111 0.000000975 0.000000390 30 6 0.000001393 0.000002793 0.000001139 31 6 0.000001310 0.000002789 0.000001212 32 1 0.000006774 -0.000006925 -0.000001940 33 1 0.000006929 0.000000967 0.000001102 34 1 -0.000001401 -0.000001237 -0.000000629 35 1 -0.000000147 0.000004912 0.000001881 36 1 0.000000169 0.000005063 0.000002001 37 1 0.000000223 0.000001704 0.000000679 38 1 -0.000000759 -0.000001660 -0.000000724 39 1 -0.000004576 -0.000006004 -0.000002876 40 1 -0.000003640 -0.000002590 -0.000001416 41 1 -0.000002421 -0.000002373 -0.000001199 42 1 -0.000000259 0.000001004 0.000000368 43 1 0.000002457 0.000004224 0.000001953 44 1 0.000004168 0.000002422 0.000001427 45 1 0.000003238 0.000000073 0.000000391 46 1 -0.000005233 0.000001796 0.000000110 47 1 -0.000005190 0.000005191 0.000001430 48 1 -0.000004408 0.000003586 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008040 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000050 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= 3.64D-12 DEPred=-2.19D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.76842082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 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D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.045739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103439 6.707367 2 9 0 -1.697009 11.031329 3.033306 3 9 0 2.321702 9.168309 -0.073664 4 8 0 1.177108 8.315093 4.493240 5 7 0 1.079483 11.286960 4.980481 6 7 0 2.365756 11.070367 5.323375 7 7 0 2.157503 13.025866 4.211456 8 7 0 -0.480710 7.326348 6.511794 9 7 0 3.577536 4.015284 12.028148 10 6 0 2.968059 12.140472 4.841996 11 6 0 0.976225 12.449073 4.316288 12 6 0 0.046922 10.313923 5.241099 13 6 0 0.063434 9.133613 4.239871 14 6 0 -1.258350 8.319580 4.396127 15 6 0 -1.263066 7.089958 3.487266 16 6 0 -1.428186 7.895642 5.824561 17 6 0 -2.170573 7.374897 8.072492 18 6 0 -0.877303 7.027782 7.795509 19 6 0 2.820979 4.525279 11.312733 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209754 6.269781 10.078401 22 6 0 0.686075 5.658941 10.933822 23 6 0 1.889903 5.153164 10.432325 24 6 0 2.181761 5.265486 9.070247 25 6 0 1.275988 5.876072 8.223170 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221582 9.170876 1.995452 28 6 0 1.318265 9.627105 0.694063 29 6 0 0.425116 10.532913 0.153629 30 6 0 -0.603143 11.000356 0.960304 31 6 0 -0.697121 10.542544 2.259200 32 1 0 4.028916 12.289723 4.956924 33 1 0 0.035989 12.825308 3.949066 34 1 0 0.990443 7.853043 5.328563 35 1 0 -2.085186 8.975591 4.125571 36 1 0 -2.727364 7.232368 8.982263 37 1 0 -1.128282 6.670813 10.482299 38 1 0 0.463902 5.576462 11.987650 39 1 0 3.111315 4.873553 8.683831 40 1 0 1.495417 5.957780 7.169219 41 1 0 1.937477 8.463540 2.382143 42 1 0 0.535760 10.864236 -0.867926 43 1 0 -1.327371 11.713801 0.596282 44 1 0 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6.243969 9.474002 4.990188 5.952112 18 C 2.538353 6.275260 8.760101 4.096676 5.467540 19 C 8.171468 11.458177 12.306789 7.973110 9.426057 20 C 3.975386 7.547051 9.487648 4.770099 6.243076 21 C 4.688072 8.632360 10.856987 6.107431 7.267944 22 C 6.059509 9.846817 11.668577 6.984079 8.201929 23 C 6.748946 10.107634 11.255383 6.765989 8.246384 24 C 6.284004 9.205132 9.942973 5.590923 7.362020 25 C 4.971929 7.896207 8.987202 4.457688 6.311209 26 C 5.204316 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613392 2.343398 2.640699 3.661748 28 C 7.503182 4.066421 1.344167 4.021822 4.602772 29 C 7.741320 3.611699 2.347519 4.931171 4.929024 30 C 6.834378 2.344108 3.602805 4.781377 4.367516 31 C 5.531717 1.355701 4.055130 3.669497 3.334044 32 H 8.284686 6.170095 6.161544 4.913807 3.115323 33 H 6.208062 2.657115 5.897498 4.684049 2.125844 34 H 4.137655 4.753116 5.717187 0.972676 3.452662 35 H 2.845103 2.360039 6.090269 3.348731 4.011038 36 H 2.442264 7.133290 10.547547 6.047191 6.851719 37 H 4.410330 8.650147 11.382804 6.624749 7.513524 38 H 6.752841 10.705391 12.721167 8.010926 9.060306 39 H 7.106807 9.641921 9.785813 5.757292 7.679514 40 H 4.915323 7.282738 7.965526 3.580378 5.776135 41 H 6.501102 4.497448 2.583663 2.248761 3.931821 42 H 8.765268 4.498088 2.587781 5.970893 5.888820 43 H 7.270602 2.557632 4.499343 5.745425 5.019595 44 H 3.696733 2.323968 6.411785 3.345492 2.051405 45 H 3.625278 3.890270 6.706595 2.568936 2.057891 46 H 4.223622 4.805387 5.409387 2.567834 5.214090 47 H 3.538196 4.576884 6.401155 3.903554 5.931368 48 H 4.648476 3.724715 4.678649 3.272331 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851020 6.688515 0.000000 9 N 9.807986 12.012816 7.606751 0.000000 10 C 1.318946 1.355915 6.152887 10.864203 0.000000 11 C 2.201330 1.318749 5.760662 11.720427 2.083028 12 C 2.440485 3.587388 3.289175 9.909699 3.468227 13 C 3.197763 4.419906 2.953631 9.960093 4.223814 14 C 4.643357 5.818186 2.463185 10.008021 5.714941 15 C 5.690632 6.889103 3.133006 10.287454 6.726470 16 C 4.972330 6.463628 1.301575 8.865604 6.189587 17 C 6.464706 8.097734 2.300820 7.744351 7.717016 18 C 5.742070 7.617906 1.376355 6.843681 7.046250 19 C 8.883570 11.096320 6.464995 1.159436 9.994160 20 C 6.221876 8.289715 2.455755 5.377741 7.517192 21 C 7.231124 9.255790 3.729670 4.819526 8.484306 22 C 7.973831 10.081016 4.867850 3.501386 9.183030 23 C 7.832056 10.037443 5.070809 2.586412 9.013139 24 C 6.911551 9.155978 4.228662 3.501481 8.109364 25 C 6.047901 8.245634 2.849228 4.820530 7.316977 26 C 3.619712 4.165592 4.409663 11.309558 4.257383 27 C 3.999034 4.543960 5.166956 11.523265 4.468948 28 C 4.960925 4.962656 6.509669 12.847503 5.122908 29 C 5.548082 5.067735 7.178359 13.907604 5.570600 30 C 5.277845 4.721636 6.658256 13.739231 5.396377 31 C 4.364514 4.257590 5.336226 12.502406 4.760016 32 H 2.094568 2.144718 6.883999 10.893681 1.077452 33 H 3.224338 2.147066 6.088770 12.467183 3.140598 34 H 3.498956 5.419231 1.960034 8.142843 4.746553 35 H 5.062974 5.866218 3.314876 10.914293 6.005416 36 H 7.352385 8.954727 3.340584 7.705764 8.583072 37 H 7.627508 9.513493 4.076026 5.620161 8.860598 38 H 8.843789 10.900968 5.825752 3.483337 10.020848 39 H 7.088655 9.347305 4.861748 3.484027 8.221212 40 H 5.504832 7.690550 2.492040 5.631847 6.768332 41 H 3.953456 4.920327 4.918826 10.748125 4.542335 42 H 6.459380 5.753505 8.246826 14.915404 6.336251 43 H 6.033125 5.189927 7.413492 14.629177 6.054655 44 H 3.283957 3.899512 3.763503 10.633271 4.107162 45 H 2.619194 4.195461 2.695980 8.930534 3.815042 46 H 5.622615 7.075338 2.924491 9.531888 6.711383 47 H 6.651650 7.841267 3.442855 10.486660 7.717978 48 H 5.879070 6.795461 4.132711 11.228072 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503746 1.499663 2.477768 17 C 7.053982 4.644561 4.772091 3.903874 4.682847 18 C 6.703055 4.263558 4.238168 3.656465 4.325926 19 C 10.730325 8.835640 8.880663 8.881277 9.192113 20 C 7.544534 5.242680 5.249534 4.912653 5.438129 21 C 8.531832 6.310346 6.508809 6.131025 6.724969 22 C 9.485876 7.381360 7.567695 7.321287 7.829314 23 C 9.564048 7.548434 7.584620 7.508220 7.869322 24 C 8.698124 6.686301 6.540814 6.558143 6.809200 25 C 7.652316 5.486154 5.286637 5.199986 5.509002 26 C 3.290237 2.527701 1.516850 2.516213 3.004205 27 C 4.024059 3.636015 2.525889 3.554998 3.567801 28 C 4.604455 4.771118 3.793533 4.696153 4.571910 29 C 4.615530 5.106205 4.334308 5.072642 5.081046 30 C 3.981936 4.383945 3.832051 4.406897 4.702366 31 C 3.265968 3.081815 2.546878 3.134168 3.707936 32 H 3.123256 4.454303 5.118617 6.635640 7.563234 33 H 1.077241 2.824274 3.703233 4.709221 5.898732 34 H 4.706209 2.637009 1.919494 2.478742 3.008483 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918453 5.584707 5.821818 4.936868 5.688536 37 H 8.708440 6.490265 6.815679 6.306888 7.008875 38 H 10.312374 8.254294 8.534739 8.253609 8.805090 39 H 9.001253 7.130256 6.869241 7.025203 7.145065 40 H 7.109547 4.979133 4.551656 4.566330 4.737914 41 H 4.533144 3.895092 2.722534 3.780234 3.653970 42 H 5.438915 6.153210 5.413663 6.115911 6.037271 43 H 4.436848 5.042088 4.676264 5.095520 5.453608 44 H 2.638815 1.086272 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184339 4.175262 2.772266 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222901 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466016 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708397 1.398922 22 C 5.964686 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191971 5.722551 10.257515 6.734456 27 C 4.827998 7.187675 6.529842 10.533346 7.362477 28 C 6.071488 8.466737 7.874486 11.876150 8.738685 29 C 6.522990 8.911737 8.507677 12.897962 9.517527 30 C 5.829317 8.135355 7.910533 12.681641 9.046930 31 C 4.500260 6.782286 6.560239 11.425890 7.714578 32 H 7.059795 8.502702 7.734117 10.106533 8.040419 33 H 5.473838 7.181820 7.017160 11.439853 8.010374 34 H 2.469331 4.213050 3.202398 7.087677 3.801853 35 H 2.117665 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718322 2.721995 4.570515 2.155849 38 H 6.851442 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756444 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102203 6.268087 9.800302 6.919753 42 H 7.580173 9.971499 9.579678 13.920239 10.585968 43 H 6.474828 8.685090 8.601755 13.554555 9.808966 44 H 3.044469 4.662448 4.599489 9.534989 5.743873 45 H 2.632090 3.930137 3.455478 7.854067 4.314696 46 H 2.745148 4.782150 4.140263 8.473055 5.014227 47 H 2.699055 4.526422 4.395801 9.382492 5.560957 48 H 3.427902 5.713564 5.374887 10.150472 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015418 9.053627 8.998998 7.884259 6.673730 27 C 8.706270 9.618468 9.368538 8.137981 7.045791 28 C 10.083267 10.999939 10.732040 9.483132 8.411866 29 C 10.820280 11.833692 11.693541 10.504173 9.355621 30 C 10.279727 11.387004 11.407196 10.315793 9.085078 31 C 8.923785 10.050467 10.126109 9.084363 7.825475 32 H 8.968587 9.532322 9.245857 8.346934 7.705965 33 H 8.977977 10.028272 10.214277 9.379858 8.252118 34 H 5.148607 6.027077 5.843524 4.702647 3.516917 35 H 6.802561 8.064263 8.377794 7.511427 6.139612 36 H 2.909717 4.235070 5.267345 5.289222 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285865 9.086419 8.704383 7.417409 6.422628 42 H 11.894826 12.899572 12.733646 11.524869 10.396045 43 H 10.990769 12.148252 12.253185 11.211728 9.951180 44 H 6.708151 7.877764 8.206338 7.444977 6.197167 45 H 5.311035 6.356353 6.568013 5.796258 4.630534 46 H 6.362422 7.338235 7.212560 6.061851 4.842135 47 H 6.749075 7.894658 8.044982 7.085638 5.785037 48 H 7.780549 8.868215 8.852696 7.736779 6.467239 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390020 2.373280 2.710990 2.385988 1.380419 32 H 5.137109 5.136015 5.710442 6.256628 6.252312 33 H 3.395671 4.310117 4.740019 4.451049 3.559725 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234961 8.256362 9.528701 9.938637 9.113829 37 H 8.326442 9.154166 10.513554 11.135991 10.473256 38 H 10.034358 10.646028 12.028415 12.830119 12.335298 39 H 8.099999 8.171444 9.468246 10.583401 10.535074 40 H 5.844692 6.096462 7.444661 8.443690 8.269350 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433325 5.668797 6.124720 5.451710 46 H 3.360042 3.611569 4.716430 5.485159 5.324316 47 H 3.995880 4.610892 5.522439 5.912923 5.448105 48 H 2.664137 3.038786 3.795162 4.214834 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933276 4.152841 0.000000 34 H 4.416138 5.390229 5.247611 0.000000 35 H 2.804533 7.004060 4.398961 3.488093 0.000000 36 H 7.763937 9.350268 8.015620 5.249462 5.199872 37 H 9.099206 9.417994 9.050772 5.696285 6.829030 38 H 10.984202 10.354144 10.832715 7.057160 8.936678 39 H 9.376435 8.350533 9.752233 4.963193 8.037915 40 H 7.066511 7.169824 7.724135 2.689802 5.584952 41 H 3.358345 5.063921 5.009583 3.154516 4.414018 42 H 3.376745 6.939959 5.224844 6.904382 5.947382 43 H 2.129402 6.930851 3.786206 6.532395 4.530779 44 H 2.972312 5.153516 2.540637 3.533884 2.451020 45 H 4.130951 4.682950 3.704673 2.395970 3.255694 46 H 4.353311 7.438581 6.392977 2.552148 3.054041 47 H 4.500932 8.579362 6.691775 3.836271 2.508405 48 H 3.199536 7.594380 5.775816 3.651981 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263297 0.000000 38 H 4.685995 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769022 4.285873 4.942338 2.465913 0.000000 41 H 8.175457 8.844505 10.137673 7.346916 5.421287 42 H 10.993847 12.213986 13.900775 11.565372 9.465197 43 H 9.610822 11.099761 13.062880 11.484745 9.181689 44 H 5.522395 6.720037 8.685334 7.982341 5.776446 45 H 4.826681 5.504126 7.207099 6.317755 4.271540 46 H 5.799778 6.801718 8.358188 6.287576 3.971221 47 H 5.429612 6.936239 8.818154 7.500427 5.133882 48 H 6.718165 8.072208 9.856830 7.990602 5.625307 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715955 0.000000 45 H 4.478447 7.181601 6.118475 1.767023 0.000000 46 H 3.371172 6.436796 6.187906 4.651742 4.332314 47 H 4.719874 6.816333 6.074718 4.766470 4.906617 48 H 3.315582 5.103894 4.705191 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843196027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444665191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000007 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000098 0.000005926 0.000002258 2 9 0.000002997 0.000004362 0.000002056 3 9 -0.000002828 -0.000002614 -0.000001390 4 8 -0.000001061 -0.000001430 -0.000000685 5 7 0.000004848 -0.000000929 -0.000000057 6 7 0.000004947 -0.000004034 -0.000000889 7 7 0.000007308 -0.000003232 -0.000000402 8 7 -0.000001564 0.000001298 0.000000504 9 7 -0.000003607 -0.000007671 -0.000003325 10 6 0.000006536 -0.000004935 -0.000001081 11 6 0.000006533 -0.000000971 0.000000241 12 6 0.000003164 0.000000522 0.000000620 13 6 0.000000185 0.000000843 0.000000250 14 6 -0.000001142 0.000003308 0.000001105 15 6 -0.000004219 0.000003434 0.000000849 16 6 -0.000000967 0.000003346 0.000001057 17 6 -0.000000032 0.000004107 0.000001556 18 6 -0.000001052 0.000001751 0.000000806 19 6 -0.000003329 -0.000005983 -0.000002795 20 6 -0.000001740 -0.000000142 -0.000000392 21 6 -0.000000785 -0.000000006 -0.000000156 22 6 -0.000001411 -0.000001881 -0.000000883 23 6 -0.000002759 -0.000004035 -0.000001887 24 6 -0.000003487 -0.000004295 -0.000002098 25 6 -0.000003095 -0.000002347 -0.000001221 26 6 0.000000080 0.000000921 0.000000301 27 6 -0.000001438 -0.000000898 -0.000000429 28 6 -0.000001546 -0.000000749 -0.000000477 29 6 -0.000000120 0.000000966 0.000000380 30 6 0.000001369 0.000002740 0.000001333 31 6 0.000001584 0.000002603 0.000001213 32 1 0.000006856 -0.000006935 -0.000001915 33 1 0.000007268 0.000000863 0.000001246 34 1 -0.000001351 -0.000001239 -0.000000617 35 1 -0.000000141 0.000004895 0.000001924 36 1 0.000000151 0.000005067 0.000001994 37 1 0.000000193 0.000001661 0.000000693 38 1 -0.000000751 -0.000001688 -0.000000780 39 1 -0.000004546 -0.000005986 -0.000002870 40 1 -0.000003590 -0.000002579 -0.000001444 41 1 -0.000002397 -0.000002401 -0.000001209 42 1 -0.000000260 0.000001002 0.000000369 43 1 0.000002452 0.000004243 0.000001926 44 1 0.000004253 0.000002430 0.000001432 45 1 0.000003250 0.000000089 0.000000421 46 1 -0.000005248 0.000001816 0.000000102 47 1 -0.000005186 0.000005198 0.000001439 48 1 -0.000004421 0.000003587 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007671 RMS 0.000002882 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 0.000000054 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.91D-11 DEPred=-1.05D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.91373826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 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-0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.468481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902690 8.103413 6.707359 2 9 0 -1.697003 11.031341 3.033317 3 9 0 2.321679 9.168299 -0.073677 4 8 0 1.177104 8.315084 4.493231 5 7 0 1.079503 11.286949 4.980478 6 7 0 2.365776 11.070344 5.323366 7 7 0 2.157534 13.025846 4.211451 8 7 0 -0.480710 7.326357 6.511798 9 7 0 3.577545 4.015319 12.028163 10 6 0 2.968085 12.140444 4.841986 11 6 0 0.976252 12.449063 4.316286 12 6 0 0.046935 10.313920 5.241099 13 6 0 0.063433 9.133612 4.239870 14 6 0 -1.258355 8.319587 4.396130 15 6 0 -1.263083 7.089968 3.487264 16 6 0 -1.428189 7.895643 5.824562 17 6 0 -2.170585 7.374870 8.072483 18 6 0 -0.877308 7.027776 7.795508 19 6 0 2.820986 4.525307 11.312746 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209782 6.269735 10.078394 22 6 0 0.686049 5.658904 10.933818 23 6 0 1.889906 5.153182 10.432334 24 6 0 2.181790 5.265552 9.070265 25 6 0 1.276014 5.876128 8.223185 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221570 9.170871 1.995445 28 6 0 1.318249 9.627101 0.694056 29 6 0 0.425104 10.532916 0.153628 30 6 0 -0.603147 11.000364 0.960309 31 6 0 -0.697122 10.542552 2.259205 32 1 0 4.028944 12.289686 4.956910 33 1 0 0.036018 12.825308 3.949070 34 1 0 0.990442 7.853039 5.328557 35 1 0 -2.085188 8.975604 4.125580 36 1 0 -2.727381 7.232328 8.982249 37 1 0 -1.128334 6.670722 10.482283 38 1 0 0.463855 5.576388 11.987639 39 1 0 3.111366 4.873661 8.683858 40 1 0 1.495463 5.957871 7.169241 41 1 0 1.937462 8.463529 2.382131 42 1 0 0.535745 10.864239 -0.867927 43 1 0 -1.327373 11.713814 0.596293 44 1 0 -0.907528 10.831622 5.209933 45 1 0 0.199411 9.921300 6.243553 46 1 0 -0.412940 6.452165 3.721829 47 1 0 -2.178837 6.518878 3.627763 48 1 0 -1.198186 7.387805 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850261 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646707 4.215435 4.784839 0.000000 5 N 5.382832 3.400846 5.619268 3.013125 0.000000 6 N 6.202810 4.663905 5.722569 3.113443 1.348698 7 N 7.487709 4.497055 5.768010 4.819951 2.185708 8 N 2.551088 5.225524 7.390171 2.792944 4.523880 9 N 9.328286 12.567922 13.213059 9.001405 10.430085 10 C 7.365001 5.124884 5.780591 4.238234 2.077108 11 C 6.296673 3.286675 5.643170 4.142637 1.342506 12 C 3.966932 2.903500 5.893535 2.414940 1.442534 13 C 3.993457 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752917 3.991087 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955659 4.301389 17 C 1.711817 6.243978 9.474004 4.990197 5.952136 18 C 2.538354 6.275261 8.760105 4.096682 5.467546 19 C 8.171469 11.458169 12.306799 7.973113 9.426037 20 C 3.975386 7.547048 9.487654 4.770104 6.243073 21 C 4.688071 8.632371 10.857003 6.107450 7.267973 22 C 6.059508 9.846824 11.668594 6.984095 8.201948 23 C 6.748947 10.107627 11.255393 6.765992 8.246368 24 C 6.284006 9.205113 9.942971 5.590910 7.361971 25 C 4.971931 7.896188 8.987198 4.457672 6.311161 26 C 5.204324 2.363643 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640698 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741323 3.611699 2.347519 4.931170 4.929025 30 C 6.834384 2.344107 3.602805 4.781377 4.367517 31 C 5.531726 1.355701 4.055130 3.669497 3.334044 32 H 8.284716 6.170098 6.161543 4.913803 3.115324 33 H 6.208096 2.657119 5.897496 4.684049 2.125844 34 H 4.137664 4.753114 5.717188 0.972676 3.452656 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442263 7.133300 10.547549 6.047201 6.851750 37 H 4.410329 8.650172 11.382828 6.624780 7.513584 38 H 6.752840 10.705405 12.721190 8.010950 9.060343 39 H 7.106809 9.641891 9.785803 5.757266 7.679437 40 H 4.915327 7.282706 7.965510 3.580340 5.776052 41 H 6.501104 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498087 2.587781 5.970892 5.888820 43 H 7.270609 2.557632 4.499343 5.745425 5.019597 44 H 3.696766 2.323966 6.411783 3.345492 2.051405 45 H 3.625309 3.890269 6.706596 2.568938 2.057891 46 H 4.223607 4.805384 5.409380 2.567833 5.214088 47 H 3.538167 4.576883 6.401152 3.903554 5.931368 48 H 4.648459 3.724712 4.678647 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688506 0.000000 9 N 9.807959 12.012786 7.606753 0.000000 10 C 1.318946 1.355915 6.152877 10.864172 0.000000 11 C 2.201330 1.318749 5.760653 11.720401 2.083029 12 C 2.440485 3.587388 3.289167 9.909683 3.468227 13 C 3.197761 4.419905 2.953628 9.960091 4.223812 14 C 4.643356 5.818186 2.463187 10.008025 5.714940 15 C 5.690631 6.889102 3.133017 10.287473 6.726468 16 C 4.972332 6.463631 1.301575 8.865605 6.189590 17 C 6.464731 8.097761 2.300819 7.744352 7.717042 18 C 5.742076 7.617912 1.376355 6.843681 7.046256 19 C 8.883546 11.096293 6.464996 1.159436 9.994132 20 C 6.221871 8.289710 2.455755 5.377742 7.517187 21 C 7.231157 9.255822 3.729672 4.819526 8.484340 22 C 7.973853 10.081038 4.867853 3.501387 9.183053 23 C 7.832038 10.037423 5.070810 2.586412 9.013118 24 C 6.911492 9.155918 4.228662 3.501482 8.109300 25 C 6.047844 8.245579 2.849226 4.820530 7.316917 26 C 3.619711 4.165591 4.409662 11.309557 4.257382 27 C 3.999033 4.543957 5.166956 11.523271 4.468946 28 C 4.960925 4.962654 6.509670 12.847509 5.122907 29 C 5.548083 5.067735 7.178359 13.907607 5.570602 30 C 5.277847 4.721638 6.658254 13.739229 5.396379 31 C 4.364515 4.257591 5.336224 12.502403 4.760017 32 H 2.094568 2.144718 6.883988 10.893646 1.077452 33 H 3.224338 2.147066 6.088764 12.467159 3.140598 34 H 3.498946 5.419222 1.960036 8.142844 4.746543 35 H 5.062973 5.866219 3.314876 10.914292 6.005416 36 H 7.352417 8.954762 3.340584 7.705766 8.583106 37 H 7.627575 9.513563 4.076031 5.620160 8.860669 38 H 8.843833 10.901013 5.825755 3.483337 10.020896 39 H 7.088561 9.347211 4.861746 3.484027 8.221110 40 H 5.504732 7.690458 2.492036 5.631846 6.768230 41 H 3.953454 4.920323 4.918828 10.748134 4.542332 42 H 6.459381 5.753506 8.246826 14.915408 6.336252 43 H 6.033127 5.189930 7.413489 14.629173 6.054659 44 H 3.283957 3.899512 3.763497 10.633255 4.107162 45 H 2.619195 4.195461 2.695969 8.930516 3.815042 46 H 5.622611 7.075334 2.924505 9.531913 6.711379 47 H 6.651648 7.841266 3.442865 10.486680 7.717977 48 H 5.879070 6.795459 4.132721 11.228093 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054008 4.644583 4.772100 3.903873 4.682837 18 C 6.703061 4.263564 4.238172 3.656466 4.325928 19 C 10.730303 8.835627 8.880661 8.881281 9.192130 20 C 7.544530 5.242677 5.249535 4.912655 5.438137 21 C 8.531861 6.310369 6.508825 6.131029 6.724969 22 C 9.485895 7.381375 7.567707 7.321291 7.829318 23 C 9.564031 7.548423 7.584619 7.508224 7.869338 24 C 8.698073 6.686266 6.540798 6.558145 6.809225 25 C 7.652268 5.486117 5.286620 5.199987 5.509026 26 C 3.290235 2.527701 1.516850 2.516212 3.004204 27 C 4.024056 3.636015 2.525889 3.554997 3.567798 28 C 4.604453 4.771117 3.793533 4.696151 4.571907 29 C 4.615529 5.106205 4.334308 5.072640 5.081043 30 C 3.981936 4.383945 3.832050 4.406896 4.702363 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118616 6.635638 7.563232 33 H 1.077240 2.824274 3.703233 4.709224 5.898733 34 H 4.706202 2.637005 1.919493 2.478744 3.008490 35 H 4.633972 2.753438 2.157452 1.089591 2.153817 36 H 7.918486 5.584733 5.821828 4.936867 5.688523 37 H 8.708503 6.490313 6.815707 6.306895 7.008867 38 H 10.312413 8.254322 8.534759 8.253614 8.805090 39 H 9.001173 7.130200 6.869215 7.025203 7.145097 40 H 7.109466 4.979070 4.551621 4.566329 4.737951 41 H 4.533141 3.895092 2.722534 3.780232 3.653968 42 H 5.438914 6.153210 5.413662 6.115909 6.037267 43 H 4.436849 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184336 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734458 27 C 4.827998 7.187679 6.529846 10.533351 7.362481 28 C 6.071488 8.466741 7.874490 11.876156 8.738690 29 C 6.522989 8.911740 8.507680 12.897966 9.517529 30 C 5.829317 8.135360 7.910535 12.681640 9.046931 31 C 4.500261 6.782293 6.560241 11.425887 7.714578 32 H 7.059797 8.502728 7.734122 10.106503 8.040414 33 H 5.473844 7.181846 7.017167 11.439833 8.010371 34 H 2.469334 4.213059 3.202405 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718317 2.721996 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157557 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102207 6.268092 9.800311 6.919759 42 H 7.580172 9.971502 9.579681 13.920244 10.585971 43 H 6.474828 8.685095 8.601757 13.554552 9.808966 44 H 3.044475 4.662472 4.599495 9.534975 5.743870 45 H 2.632095 3.930162 3.455484 7.854051 4.314693 46 H 2.745149 4.782143 4.140269 8.473079 5.014240 47 H 2.699052 4.526403 4.395800 9.382511 5.560963 48 H 3.427902 5.713555 5.374890 10.150491 6.474978 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015433 9.053640 8.998999 7.884247 6.673716 27 C 8.706286 9.618483 9.368543 8.137974 7.045782 28 C 10.083282 10.999954 10.732046 9.483127 8.411859 29 C 10.820294 11.833705 11.693544 10.504165 9.355612 30 C 10.279740 11.387015 11.407196 10.315781 9.085065 31 C 8.923798 10.050477 10.126107 9.084349 7.825460 32 H 8.968623 9.532348 9.245834 8.346864 7.705901 33 H 8.978005 10.028290 10.214261 9.379813 8.252076 34 H 5.148624 6.027091 5.843526 4.702635 3.516902 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909712 4.235067 5.267346 5.289227 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285883 9.086436 8.704391 7.417405 6.422622 42 H 11.894840 12.899585 12.733650 11.524861 10.396037 43 H 10.990780 12.148261 12.253183 11.211714 9.951166 44 H 6.708172 7.877777 8.206327 7.444944 6.197134 45 H 5.311061 6.356369 6.567999 5.796216 4.630490 46 H 6.362426 7.338244 7.212582 6.061885 4.842168 47 H 6.749065 7.894654 8.044997 7.085670 5.785069 48 H 7.780551 8.868222 8.852713 7.736804 6.467262 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137108 5.136013 5.710442 6.256630 6.252315 33 H 3.395671 4.310115 4.740017 4.451048 3.559725 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234969 8.256367 9.528704 9.938641 9.113835 37 H 8.326469 9.154191 10.513579 11.136015 10.473281 38 H 10.034377 10.646050 12.028436 12.830139 12.335315 39 H 8.099976 8.171427 9.468231 10.583383 10.535052 40 H 5.844664 6.096438 7.444641 8.443668 8.269325 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176688 5.237495 4.263851 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360038 3.611563 4.716423 5.485153 5.324311 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038786 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715400 0.000000 33 H 2.933277 4.152841 0.000000 34 H 4.416138 5.390219 5.247606 0.000000 35 H 2.804533 7.004060 4.398965 3.488095 0.000000 36 H 7.763945 9.350302 8.015653 5.249472 5.199871 37 H 9.099231 9.418069 9.050830 5.696312 6.829035 38 H 10.984219 10.354196 10.832750 7.057180 8.936680 39 H 9.376410 8.350420 9.752163 4.963170 8.037911 40 H 7.066483 7.169715 7.724065 2.689763 5.584948 41 H 3.358345 5.063917 5.009581 3.154517 4.414017 42 H 3.376744 6.939962 5.224843 6.904383 5.947381 43 H 2.129402 6.930855 3.786208 6.532395 4.530778 44 H 2.972310 5.153516 2.540637 3.533882 2.451022 45 H 4.130950 4.682950 3.704674 2.395966 3.255694 46 H 4.353307 7.438576 6.392977 2.552157 3.054041 47 H 4.500931 8.579360 6.691778 3.836277 2.508405 48 H 3.199533 7.594379 5.775817 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685989 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465911 0.000000 41 H 8.175462 8.844531 10.137696 7.346902 5.421265 42 H 10.993850 12.214009 13.900795 11.565356 9.465178 43 H 9.610828 11.099784 13.062897 11.484721 9.181663 44 H 5.522422 6.720083 8.685360 7.982291 5.776392 45 H 4.826711 5.504180 7.207130 6.317693 4.271466 46 H 5.799768 6.801713 8.358191 6.287619 3.971270 47 H 5.429588 6.936213 8.818142 7.500473 5.133934 48 H 6.718152 8.072202 9.856832 7.990634 5.625340 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715953 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371167 6.436790 6.187901 4.651743 4.332316 47 H 4.719872 6.816330 6.074716 4.766472 4.906618 48 H 3.315583 5.103890 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841270474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442739671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000010 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000403 0.000005808 0.000002347 2 9 0.000002972 0.000004444 0.000002040 3 9 -0.000002897 -0.000002560 -0.000001344 4 8 -0.000001200 -0.000001375 -0.000000620 5 7 0.000004649 -0.000001448 -0.000000024 6 7 0.000004889 -0.000003843 -0.000000805 7 7 0.000007641 -0.000003363 -0.000000304 8 7 -0.000001325 0.000001387 -0.000000032 9 7 -0.000003693 -0.000007636 -0.000003396 10 6 0.000006365 -0.000004667 -0.000001361 11 6 0.000006966 -0.000000747 0.000000440 12 6 0.000003206 0.000000471 0.000000602 13 6 0.000000319 0.000000778 0.000000301 14 6 -0.000001194 0.000003236 0.000001301 15 6 -0.000004194 0.000003502 0.000000888 16 6 -0.000001199 0.000003367 0.000001048 17 6 -0.000000452 0.000004329 0.000001630 18 6 -0.000001369 0.000001740 0.000000816 19 6 -0.000003474 -0.000005864 -0.000002946 20 6 -0.000001574 -0.000000242 -0.000000198 21 6 -0.000000852 0.000000006 0.000000101 22 6 -0.000001184 -0.000001912 -0.000000977 23 6 -0.000002665 -0.000004098 -0.000001818 24 6 -0.000003563 -0.000004377 -0.000001892 25 6 -0.000002781 -0.000002508 -0.000001314 26 6 0.000000139 0.000000877 0.000000305 27 6 -0.000001384 -0.000000919 -0.000000475 28 6 -0.000001365 -0.000000918 -0.000000482 29 6 -0.000000145 0.000001048 0.000000326 30 6 0.000001301 0.000002799 0.000001282 31 6 0.000001501 0.000002581 0.000001234 32 1 0.000006738 -0.000006954 -0.000001921 33 1 0.000007015 0.000000854 0.000001148 34 1 -0.000001363 -0.000001194 -0.000000673 35 1 -0.000000092 0.000004867 0.000001911 36 1 0.000000198 0.000005064 0.000002009 37 1 0.000000214 0.000001748 0.000000669 38 1 -0.000000756 -0.000001633 -0.000000767 39 1 -0.000004605 -0.000006009 -0.000002891 40 1 -0.000003647 -0.000002600 -0.000001480 41 1 -0.000002410 -0.000002360 -0.000001220 42 1 -0.000000246 0.000001009 0.000000338 43 1 0.000002452 0.000004233 0.000001929 44 1 0.000004227 0.000002412 0.000001440 45 1 0.000003268 0.000000103 0.000000425 46 1 -0.000005254 0.000001801 0.000000092 47 1 -0.000005173 0.000005193 0.000001426 48 1 -0.000004409 0.000003568 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007641 RMS 0.000002885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000077 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -6.50D-11 DEPred=-1.47D-11 R= 4.43D+00 Trust test= 4.43D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.10981266D-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= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09202 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10833 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10831 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00002 0.00002 3.13288 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00001 0.00001 -3.12112 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24526 D6 -0.84945 0.00000 0.00000 0.00002 0.00002 -0.84943 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08221 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70919 D18 -0.42943 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47632 0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00002 -0.00002 -3.13866 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 0.00000 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-0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.844689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902666 8.103465 6.707374 2 9 0 -1.697016 11.031317 3.033295 3 9 0 2.321721 9.168317 -0.073654 4 8 0 1.177113 8.315104 4.493248 5 7 0 1.079467 11.286971 4.980483 6 7 0 2.365738 11.070391 5.323392 7 7 0 2.157480 13.025882 4.211459 8 7 0 -0.480710 7.326341 6.511791 9 7 0 3.577527 4.015248 12.028132 10 6 0 2.968037 12.140498 4.842012 11 6 0 0.976205 12.449079 4.316282 12 6 0 0.046911 10.313928 5.241097 13 6 0 0.063434 9.133616 4.239872 14 6 0 -1.258345 8.319575 4.396126 15 6 0 -1.263049 7.089950 3.487269 16 6 0 -1.428183 7.895642 5.824560 17 6 0 -2.170562 7.374924 8.072500 18 6 0 -0.877298 7.027790 7.795511 19 6 0 2.820973 4.525252 11.312720 20 6 0 0.069026 6.385149 8.712400 21 6 0 -0.209730 6.269818 10.078407 22 6 0 0.686096 5.658970 10.933825 23 6 0 1.889899 5.153145 10.432317 24 6 0 2.181737 5.265431 9.070230 25 6 0 1.275967 5.876025 8.223157 26 6 0 0.193148 9.629453 2.812233 27 6 0 1.221591 9.170882 1.995457 28 6 0 1.318277 9.627108 0.694068 29 6 0 0.425124 10.532909 0.153628 30 6 0 -0.603141 11.000346 0.960298 31 6 0 -0.697122 10.542537 2.259195 32 1 0 4.028891 12.289759 4.956950 33 1 0 0.035970 12.825303 3.949048 34 1 0 0.990446 7.853049 5.328568 35 1 0 -2.085184 8.975580 4.125564 36 1 0 -2.727348 7.232406 8.982276 37 1 0 -1.128239 6.670889 10.482313 38 1 0 0.463940 5.576520 11.987659 39 1 0 3.111272 4.873461 8.683806 40 1 0 1.495378 5.957706 7.169201 41 1 0 1.937490 8.463551 2.382153 42 1 0 0.535770 10.864229 -0.867928 43 1 0 -1.327373 11.713785 0.596271 44 1 0 -0.907559 10.831615 5.209922 45 1 0 0.199385 9.921313 6.243553 46 1 0 -0.412903 6.452157 3.721850 47 1 0 -2.178799 6.518850 3.627761 48 1 0 -1.198141 7.387779 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850234 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646692 4.215436 4.784840 0.000000 5 N 5.382773 3.400847 5.619270 3.013126 0.000000 6 N 6.202753 4.663909 5.722581 3.113451 1.348698 7 N 7.487647 4.497054 5.768013 4.819953 2.185708 8 N 2.551088 5.225532 7.390168 2.792946 4.523897 9 N 9.328284 12.567940 13.213038 9.001401 10.430130 10 C 7.364941 5.124886 5.780602 4.238241 2.077108 11 C 6.296613 3.286673 5.643169 4.142636 1.342506 12 C 3.966878 2.903501 5.893536 2.414939 1.442534 13 C 3.993436 2.855921 4.869042 1.405148 2.493545 14 C 2.844708 3.066478 5.789315 2.437398 3.822601 15 C 3.752950 3.991090 5.463548 2.909878 5.033096 16 C 1.731084 4.206648 7.104253 2.955657 4.301382 17 C 1.711817 6.243961 9.474001 4.990182 5.952089 18 C 2.538353 6.275259 8.760099 4.096672 5.467535 19 C 8.171467 11.458185 12.306780 7.973108 9.426077 20 C 3.975386 7.547053 9.487644 4.770097 6.243080 21 C 4.688073 8.632352 10.856974 6.107416 7.267922 22 C 6.059510 9.846813 11.668564 6.984066 8.201915 23 C 6.748946 10.107640 11.255376 6.765987 8.246399 24 C 6.284002 9.205149 9.942974 5.590934 7.362063 25 C 4.971927 7.896223 8.987205 4.457701 6.311250 26 C 5.204309 2.363644 3.615496 2.349790 2.869537 27 C 6.352247 3.613391 2.343398 2.640699 3.661750 28 C 7.503179 4.066421 1.344167 4.021822 4.602774 29 C 7.741316 3.611699 2.347519 4.931171 4.929027 30 C 6.834371 2.344107 3.602805 4.781377 4.367518 31 C 5.531708 1.355701 4.055130 3.669497 3.334046 32 H 8.284656 6.170100 6.161559 4.913811 3.115323 33 H 6.208035 2.657110 5.897486 4.684043 2.125843 34 H 4.137649 4.753117 5.717186 0.972676 3.452667 35 H 2.845102 2.360038 6.090269 3.348731 4.011039 36 H 2.442265 7.133280 10.547545 6.047183 6.851692 37 H 4.410333 8.650128 11.382786 6.624726 7.513476 38 H 6.752843 10.705381 12.721148 8.010908 9.060278 39 H 7.106804 9.641945 9.785821 5.757313 7.679580 40 H 4.915319 7.282763 7.965539 3.580411 5.776204 41 H 6.501101 4.497448 2.583664 2.248762 3.931821 42 H 8.765265 4.498087 2.587781 5.970893 5.888822 43 H 7.270594 2.557632 4.499343 5.745425 5.019598 44 H 3.696703 2.323969 6.411785 3.345491 2.051405 45 H 3.625248 3.890271 6.706595 2.568935 2.057890 46 H 4.223636 4.805389 5.409393 2.567835 5.214091 47 H 3.538221 4.576883 6.401158 3.903555 5.931368 48 H 4.648490 3.724717 4.678650 3.272330 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851028 6.688523 0.000000 9 N 9.808007 12.012844 7.606749 0.000000 10 C 1.318946 1.355915 6.152895 10.864229 0.000000 11 C 2.201330 1.318749 5.760669 11.720453 2.083028 12 C 2.440486 3.587388 3.289182 9.909715 3.468228 13 C 3.197768 4.419906 2.953634 9.960096 4.223817 14 C 4.643361 5.818186 2.463183 10.008017 5.714943 15 C 5.690638 6.889104 3.132997 10.287434 6.726474 16 C 4.972328 6.463624 1.301575 8.865602 6.189584 17 C 6.464681 8.097710 2.300820 7.744351 7.716991 18 C 5.742063 7.617901 1.376355 6.843680 7.046243 19 C 8.883589 11.096344 6.464993 1.159436 9.994182 20 C 6.221877 8.289719 2.455754 5.377740 7.517194 21 C 7.231093 9.255764 3.729668 4.819526 8.484275 22 C 7.973810 10.081001 4.867848 3.501386 9.183008 23 C 7.832071 10.037462 5.070807 2.586411 9.013156 24 C 6.911600 9.156028 4.228662 3.501481 8.109417 25 C 6.047948 8.245680 2.849228 4.820529 7.317025 26 C 3.619721 4.165593 4.409665 11.309558 4.257389 27 C 3.999045 4.543960 5.166956 11.523261 4.468956 28 C 4.960936 4.962657 6.509669 12.847497 5.122917 29 C 5.548093 5.067737 7.178360 13.907601 5.570610 30 C 5.277854 4.721639 6.658257 13.739233 5.396385 31 C 4.364522 4.257592 5.336228 12.502410 4.760023 32 H 2.094568 2.144718 6.884007 10.893708 1.077452 33 H 3.224338 2.147066 6.088776 12.467208 3.140598 34 H 3.498964 5.419234 1.960035 8.142841 4.746559 35 H 5.062977 5.866218 3.314877 10.914292 6.005418 36 H 7.352353 8.954697 3.340584 7.705764 8.583039 37 H 7.627448 9.513438 4.076022 5.620161 8.860536 38 H 8.843750 10.900934 5.825750 3.483336 10.020807 39 H 7.088734 9.347384 4.861749 3.484026 8.221297 40 H 5.504915 7.690626 2.492041 5.631847 6.768416 41 H 3.953467 4.920326 4.918826 10.748117 4.542342 42 H 6.459391 5.753507 8.246826 14.915401 6.336260 43 H 6.033133 5.189930 7.413493 14.629181 6.054663 44 H 3.283956 3.899513 3.763510 10.633289 4.107161 45 H 2.619191 4.195461 2.695990 8.930554 3.815040 46 H 5.622621 7.075340 2.924478 9.531861 6.711389 47 H 6.651655 7.841267 3.442845 10.486637 7.717982 48 H 5.879077 6.795462 4.132702 11.228050 6.760472 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695998 2.528856 1.560186 0.000000 15 C 5.867009 3.896914 2.550008 1.529058 0.000000 16 C 5.365611 2.892134 2.503745 1.499663 2.477768 17 C 7.053961 4.644542 4.772083 3.903874 4.682855 18 C 6.703051 4.263554 4.238166 3.656464 4.325924 19 C 10.730348 8.835655 8.880665 8.881273 9.192094 20 C 7.544539 5.242683 5.249534 4.912651 5.438121 21 C 8.531811 6.310329 6.508798 6.131021 6.724968 22 C 9.485865 7.381351 7.567686 7.321283 7.829308 23 C 9.564067 7.548446 7.584622 7.508217 7.869306 24 C 8.698169 6.686334 6.540827 6.558141 6.809176 25 C 7.652357 5.486186 5.286652 5.199985 5.508979 26 C 3.290234 2.527701 1.516850 2.516213 3.004207 27 C 4.024055 3.636015 2.525889 3.554999 3.567803 28 C 4.604451 4.771118 3.793533 4.696154 4.571913 29 C 4.615527 5.106206 4.334309 5.072643 5.081049 30 C 3.981934 4.383946 3.832051 4.406897 4.702368 31 C 3.265967 3.081816 2.546878 3.134167 3.707937 32 H 3.123256 4.454303 5.118622 6.635643 7.563241 33 H 1.077240 2.824273 3.703227 4.709217 5.898726 34 H 4.706211 2.637012 1.919494 2.478741 3.008478 35 H 4.633970 2.753437 2.157453 1.089591 2.153817 36 H 7.918427 5.584685 5.821809 4.936869 5.688547 37 H 8.708393 6.490228 6.815657 6.306883 7.008882 38 H 10.312347 8.254274 8.534725 8.253605 8.805088 39 H 9.001321 7.130304 6.869264 7.025202 7.145033 40 H 7.109615 4.979188 4.551685 4.566329 4.737881 41 H 4.533140 3.895092 2.722534 3.780235 3.653972 42 H 5.438912 6.153211 5.413663 6.115912 6.037274 43 H 4.436847 5.042089 4.676264 5.095519 5.453609 44 H 2.638817 1.086271 2.183352 2.663769 4.134485 45 H 3.272221 1.087342 2.157241 2.846671 4.213364 46 H 6.184339 4.175262 2.772267 2.157932 1.088373 47 H 6.752461 4.686070 3.498470 2.163383 1.088343 48 H 5.818620 4.236243 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715878 6.598112 5.684247 0.000000 20 C 3.586481 2.530787 1.466016 4.218305 0.000000 21 C 4.714144 3.014927 2.496354 3.708396 1.398922 22 C 5.964685 4.392286 3.763892 2.446748 2.417197 23 C 6.305742 5.195419 4.257278 1.426975 2.791331 24 C 5.521224 4.938414 3.753467 2.446477 2.417718 25 C 4.140598 3.761377 2.479111 3.709047 1.398310 26 C 3.835222 6.191966 5.722549 10.257516 6.734455 27 C 4.827998 7.187671 6.529840 10.533342 7.362474 28 C 6.071488 8.466735 7.874484 11.876145 8.738682 29 C 6.522989 8.911733 8.507675 12.897960 9.517525 30 C 5.829316 8.135350 7.910531 12.681643 9.046930 31 C 4.500259 6.782280 6.560237 11.425893 7.714578 32 H 7.059793 8.502674 7.734109 10.106555 8.040420 33 H 5.473833 7.181802 7.017158 11.439876 8.010380 34 H 2.469330 4.213044 3.202395 7.087676 3.801850 35 H 2.117665 4.260012 4.326822 9.773997 5.691223 36 H 3.478345 1.076111 2.207479 6.598752 2.934346 37 H 4.825418 2.718327 2.721995 4.570515 2.155849 38 H 6.851441 5.050081 4.634566 2.667642 3.396639 39 H 6.157558 5.876120 4.619404 2.667717 3.397246 40 H 3.756443 4.032812 2.677113 4.580162 2.144446 41 H 4.847725 7.102200 6.268085 9.800295 6.919749 42 H 7.580172 9.971496 9.579677 13.920236 10.585966 43 H 6.474826 8.685084 8.601754 13.554559 9.808967 44 H 3.044465 4.662429 4.599486 9.535005 5.743877 45 H 2.632086 3.930114 3.455473 7.854085 4.314701 46 H 2.745147 4.782157 4.140258 8.473030 5.014214 47 H 2.699056 4.526438 4.395801 9.382471 5.560949 48 H 3.427902 5.713572 5.374885 10.150452 6.474960 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409216 2.782585 2.404132 1.382309 0.000000 26 C 8.015407 9.053618 8.998998 7.884270 6.673741 27 C 8.706258 9.618456 9.368534 8.137987 7.045799 28 C 10.083255 10.999928 10.732035 9.483137 8.411873 29 C 10.820269 11.833682 11.693539 10.504180 9.355629 30 C 10.279717 11.386996 11.407197 10.315804 9.085089 31 C 8.923775 10.050459 10.126112 9.084376 7.825488 32 H 8.968552 9.532297 9.245874 8.346990 7.706016 33 H 8.977962 10.028265 10.214295 9.379898 8.252155 34 H 5.148594 6.027066 5.843522 4.702657 3.516930 35 H 6.802560 8.064262 8.377794 7.511428 6.139613 36 H 2.909722 4.235073 5.267345 5.289220 4.294480 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862199 3.383916 2.136410 1.079647 41 H 8.285852 9.086405 8.704377 7.417412 6.422634 42 H 11.894816 12.899562 12.733643 11.524875 10.396052 43 H 10.990760 12.148245 12.253188 11.211739 9.951191 44 H 6.708137 7.877757 8.206351 7.445007 6.197196 45 H 5.311016 6.356344 6.568028 5.796297 4.630573 46 H 6.362417 7.338224 7.212537 6.061819 4.842105 47 H 6.749081 7.894656 8.044963 7.085606 5.785007 48 H 7.780547 8.868208 8.852679 7.736755 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136026 5.710456 6.256642 6.252323 33 H 3.395661 4.310106 4.740006 4.451037 3.559714 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039187 36 H 7.234954 8.256358 9.528697 9.938633 9.113822 37 H 8.326422 9.154146 10.513535 11.135972 10.473238 38 H 10.034343 10.646011 12.028398 12.830104 12.335284 39 H 8.100018 8.171458 9.468258 10.583415 10.535092 40 H 5.844716 6.096481 7.444678 8.443707 8.269370 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443717 4.433325 5.668797 6.124720 5.451711 46 H 3.360046 3.611574 4.716435 5.485164 5.324319 47 H 3.995881 4.610893 5.522441 5.912924 5.448106 48 H 2.664138 3.038787 3.795164 4.214837 3.949809 31 32 33 34 35 31 C 0.000000 32 H 5.715407 0.000000 33 H 2.933267 4.152841 0.000000 34 H 4.416139 5.390236 5.247610 0.000000 35 H 2.804532 7.004063 4.398957 3.488093 0.000000 36 H 7.763930 9.350232 8.015598 5.249455 5.199874 37 H 9.099187 9.417926 9.050732 5.696264 6.829027 38 H 10.984189 10.354097 10.832695 7.057144 8.936676 39 H 9.376456 8.350627 9.752293 4.963212 8.037917 40 H 7.066533 7.169913 7.724193 2.689835 5.584954 41 H 3.358345 5.063932 5.009572 3.154515 4.414018 42 H 3.376745 6.939973 5.224832 6.904382 5.947382 43 H 2.129402 6.930861 3.786197 6.532395 4.530778 44 H 2.972313 5.153515 2.540638 3.533887 2.451020 45 H 4.130951 4.682948 3.704675 2.395974 3.255695 46 H 4.353314 7.438589 6.392972 2.552142 3.054042 47 H 4.500932 8.579368 6.691769 3.836267 2.508404 48 H 3.199537 7.594388 5.775810 3.651975 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263308 0.000000 38 H 4.686001 2.449232 0.000000 39 H 6.304220 4.943564 4.291632 0.000000 40 H 4.769016 4.285873 4.942338 2.465914 0.000000 41 H 8.175454 8.844485 10.137654 7.346927 5.421305 42 H 10.993843 12.213968 13.900760 11.565385 9.465213 43 H 9.610814 11.099742 13.062868 11.484765 9.181708 44 H 5.522372 6.720004 8.685318 7.982385 5.776493 45 H 4.826654 5.504083 7.207077 6.317810 4.271604 46 H 5.799787 6.801722 8.358181 6.287536 3.971177 47 H 5.429632 6.936259 8.818160 7.500383 5.133834 48 H 6.718176 8.072212 9.856826 7.990570 5.625276 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246961 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371177 6.436802 6.187909 4.651741 4.332312 47 H 4.719876 6.816335 6.074718 4.766469 4.906616 48 H 3.315582 5.103897 4.705194 4.427659 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704163 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844375478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445844611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000012 0.000023 -0.000028 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 0.000006009 0.000002313 2 9 0.000002972 0.000004325 0.000002094 3 9 -0.000002867 -0.000002608 -0.000001348 4 8 -0.000000948 -0.000001427 -0.000000809 5 7 0.000005090 -0.000001182 0.000000195 6 7 0.000004576 -0.000003849 -0.000001215 7 7 0.000007816 -0.000002993 -0.000000405 8 7 -0.000001611 0.000001224 0.000000704 9 7 -0.000003645 -0.000007633 -0.000003365 10 6 0.000006484 -0.000005027 -0.000000976 11 6 0.000006307 -0.000001397 0.000000326 12 6 0.000003342 0.000000769 0.000000616 13 6 0.000000075 0.000000771 0.000000377 14 6 -0.000001134 0.000003335 0.000000953 15 6 -0.000004220 0.000003450 0.000000856 16 6 -0.000000624 0.000003175 0.000001420 17 6 -0.000000050 0.000004055 0.000001505 18 6 -0.000000828 0.000001903 0.000000380 19 6 -0.000003255 -0.000006044 -0.000002711 20 6 -0.000001711 -0.000000171 -0.000000397 21 6 -0.000000884 0.000000057 -0.000000265 22 6 -0.000001472 -0.000001886 -0.000000832 23 6 -0.000002629 -0.000004100 -0.000001879 24 6 -0.000003471 -0.000004260 -0.000002141 25 6 -0.000003206 -0.000002276 -0.000001281 26 6 0.000000147 0.000000805 0.000000430 27 6 -0.000001294 -0.000000961 -0.000000563 28 6 -0.000001564 -0.000000717 -0.000000471 29 6 -0.000000095 0.000000912 0.000000403 30 6 0.000001417 0.000002756 0.000001217 31 6 0.000001379 0.000002834 0.000001211 32 1 0.000006861 -0.000006916 -0.000001936 33 1 0.000007081 0.000001004 0.000001162 34 1 -0.000001419 -0.000001264 -0.000000553 35 1 -0.000000187 0.000004955 0.000001877 36 1 0.000000118 0.000005077 0.000001987 37 1 0.000000205 0.000001610 0.000000689 38 1 -0.000000767 -0.000001713 -0.000000722 39 1 -0.000004526 -0.000005970 -0.000002865 40 1 -0.000003592 -0.000002566 -0.000001368 41 1 -0.000002399 -0.000002410 -0.000001206 42 1 -0.000000267 0.000000999 0.000000388 43 1 0.000002470 0.000004225 0.000001946 44 1 0.000004169 0.000002453 0.000001412 45 1 0.000003214 0.000000064 0.000000384 46 1 -0.000005221 0.000001811 0.000000123 47 1 -0.000005208 0.000005189 0.000001444 48 1 -0.000004425 0.000003606 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007816 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000090 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= 1.96D-11 DEPred=-4.84D-11 R=-4.04D-01 Trust test=-4.04D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.69968590D-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: 0.44375 0.55625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 -0.00000 0.00000 3.27127 R2 3.23487 0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77037 -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 0.000035 0.000004 NO Predicted change in Energy=-5.257341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103436 6.707365 2 9 0 -1.697009 11.031330 3.033307 3 9 0 2.321698 9.168307 -0.073666 4 8 0 1.177107 8.315092 4.493239 5 7 0 1.079487 11.286958 4.980481 6 7 0 2.365759 11.070364 5.323379 7 7 0 2.157512 13.025861 4.211455 8 7 0 -0.480710 7.326350 6.511795 9 7 0 3.577538 4.015290 12.028149 10 6 0 2.968064 12.140466 4.842000 11 6 0 0.976232 12.449070 4.316284 12 6 0 0.046923 10.313924 5.241098 13 6 0 0.063433 9.133613 4.239871 14 6 0 -1.258351 8.319581 4.396128 15 6 0 -1.263068 7.089960 3.487266 16 6 0 -1.428187 7.895642 5.824561 17 6 0 -2.170575 7.374894 8.072490 18 6 0 -0.877304 7.027782 7.795509 19 6 0 2.820981 4.525284 11.312734 20 6 0 0.069023 6.385150 8.712401 21 6 0 -0.209759 6.269772 10.078400 22 6 0 0.686071 5.658934 10.933821 23 6 0 1.889904 5.153167 10.432326 24 6 0 2.181767 5.265499 9.070249 25 6 0 1.275993 5.876082 8.223172 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221579 9.170876 1.995451 28 6 0 1.318262 9.627105 0.694062 29 6 0 0.425113 10.532913 0.153628 30 6 0 -0.603145 11.000356 0.960304 31 6 0 -0.697123 10.542545 2.259201 32 1 0 4.028921 12.289716 4.956931 33 1 0 0.035999 12.825306 3.949060 34 1 0 0.990443 7.853043 5.328562 35 1 0 -2.085187 8.975593 4.125573 36 1 0 -2.727367 7.232363 8.982261 37 1 0 -1.128291 6.670796 10.482296 38 1 0 0.463894 5.576448 11.987647 39 1 0 3.111325 4.873573 8.683835 40 1 0 1.495425 5.957798 7.169223 41 1 0 1.937474 8.463539 2.382141 42 1 0 0.535756 10.864235 -0.867927 43 1 0 -1.327373 11.713801 0.596283 44 1 0 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6.243970 9.474003 4.990190 5.952115 18 C 2.538353 6.275260 8.760102 4.096677 5.467540 19 C 8.171468 11.458176 12.306789 7.973110 9.426053 20 C 3.975386 7.547050 9.487649 4.770100 6.243075 21 C 4.688072 8.632362 10.856990 6.107434 7.267949 22 C 6.059509 9.846819 11.668580 6.984082 8.201932 23 C 6.748947 10.107633 11.255384 6.765989 8.246380 24 C 6.284004 9.205129 9.942972 5.590920 7.362011 25 C 4.971930 7.896203 8.987201 4.457685 6.311199 26 C 5.204317 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661748 28 C 7.503182 4.066421 1.344167 4.021821 4.602773 29 C 7.741320 3.611699 2.347519 4.931170 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367518 31 C 5.531718 1.355701 4.055130 3.669497 3.334046 32 H 8.284689 6.170101 6.161551 4.913806 3.115324 33 H 6.208071 2.657116 5.897490 4.684046 2.125844 34 H 4.137657 4.753115 5.717187 0.972676 3.452660 35 H 2.845102 2.360038 6.090269 3.348731 4.011039 36 H 2.442264 7.133291 10.547547 6.047193 6.851724 37 H 4.410331 8.650153 11.382809 6.624756 7.513535 38 H 6.752841 10.705394 12.721171 8.010931 9.060313 39 H 7.106807 9.641915 9.785810 5.757287 7.679499 40 H 4.915323 7.282731 7.965522 3.580371 5.776119 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765268 4.498087 2.587781 5.970893 5.888821 43 H 7.270602 2.557632 4.499343 5.745425 5.019598 44 H 3.696739 2.323966 6.411783 3.345492 2.051405 45 H 3.625281 3.890269 6.706596 2.568937 2.057891 46 H 4.223620 4.805386 5.409386 2.567834 5.214089 47 H 3.538191 4.576883 6.401155 3.903554 5.931368 48 H 4.648473 3.724714 4.678649 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688513 0.000000 9 N 9.807977 12.012808 7.606751 0.000000 10 C 1.318946 1.355915 6.152884 10.864193 0.000000 11 C 2.201330 1.318749 5.760660 11.720422 2.083028 12 C 2.440485 3.587388 3.289174 9.909696 3.468228 13 C 3.197764 4.419905 2.953630 9.960093 4.223814 14 C 4.643358 5.818186 2.463185 10.008021 5.714941 15 C 5.690634 6.889103 3.133008 10.287455 6.726470 16 C 4.972330 6.463628 1.301575 8.865603 6.189587 17 C 6.464707 8.097738 2.300820 7.744351 7.717018 18 C 5.742068 7.617906 1.376355 6.843680 7.046249 19 C 8.883562 11.096313 6.464994 1.159436 9.994150 20 C 6.221872 8.289712 2.455755 5.377741 7.517187 21 C 7.231126 9.255795 3.729670 4.819526 8.484309 22 C 7.973831 10.081019 4.867851 3.501386 9.183030 23 C 7.832049 10.037438 5.070809 2.586411 9.013131 24 C 6.911537 9.155965 4.228662 3.501481 8.109349 25 C 6.047888 8.245622 2.849227 4.820530 7.316962 26 C 3.619716 4.165592 4.409663 11.309557 4.257386 27 C 3.999038 4.543958 5.166956 11.523265 4.468951 28 C 4.960930 4.962655 6.509669 12.847503 5.122912 29 C 5.548088 5.067737 7.178359 13.907603 5.570607 30 C 5.277851 4.721639 6.658255 13.739230 5.396383 31 C 4.364519 4.257593 5.336225 12.502405 4.760021 32 H 2.094568 2.144718 6.883995 10.893668 1.077452 33 H 3.224338 2.147066 6.088770 12.467179 3.140598 34 H 3.498953 5.419227 1.960035 8.142842 4.746549 35 H 5.062975 5.866220 3.314876 10.914292 6.005417 36 H 7.352387 8.954733 3.340584 7.705765 8.583075 37 H 7.627516 9.513506 4.076027 5.620161 8.860608 38 H 8.843793 10.900975 5.825753 3.483337 10.020853 39 H 7.088635 9.347285 4.861747 3.484027 8.221190 40 H 5.504812 7.690531 2.492039 5.631846 6.768311 41 H 3.953460 4.920324 4.918827 10.748125 4.542336 42 H 6.459386 5.753507 8.246826 14.915404 6.336257 43 H 6.033131 5.189932 7.413491 14.629176 6.054662 44 H 3.283956 3.899513 3.763504 10.633270 4.107162 45 H 2.619193 4.195461 2.695978 8.930532 3.815041 46 H 5.622615 7.075336 2.924493 9.531891 6.711382 47 H 6.651651 7.841267 3.442856 10.486661 7.717979 48 H 5.879073 6.795461 4.132712 11.228074 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503746 1.499663 2.477768 17 C 7.053988 4.644565 4.772092 3.903874 4.682845 18 C 6.703056 4.263560 4.238169 3.656465 4.325926 19 C 10.730321 8.835638 8.880662 8.881277 9.192114 20 C 7.544534 5.242680 5.249534 4.912653 5.438130 21 C 8.531838 6.310351 6.508813 6.131026 6.724969 22 C 9.485880 7.381364 7.567698 7.321288 7.829314 23 C 9.564045 7.548433 7.584620 7.508221 7.869324 24 C 8.698114 6.686296 6.540811 6.558143 6.809203 25 C 7.652306 5.486147 5.286634 5.199986 5.509005 26 C 3.290234 2.527701 1.516850 2.516213 3.004205 27 C 4.024055 3.636015 2.525889 3.554998 3.567801 28 C 4.604451 4.771118 3.793533 4.696152 4.571910 29 C 4.615528 5.106205 4.334308 5.072641 5.081046 30 C 3.981935 4.383945 3.832051 4.406896 4.702365 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077241 2.824274 3.703230 4.709221 5.898730 34 H 4.706205 2.637008 1.919494 2.478743 3.008485 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918460 5.584712 5.821820 4.936868 5.688534 37 H 8.708454 6.490275 6.815684 6.306889 7.008874 38 H 10.312382 8.254300 8.534743 8.253610 8.805089 39 H 9.001237 7.130246 6.869236 7.025202 7.145069 40 H 7.109531 4.979122 4.551649 4.566329 4.737920 41 H 4.533139 3.895092 2.722534 3.780234 3.653970 42 H 5.438913 6.153210 5.413662 6.115910 6.037270 43 H 4.436849 5.042088 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663771 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964687 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195420 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753468 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257515 6.734456 27 C 4.827998 7.187676 6.529843 10.533346 7.362478 28 C 6.071488 8.466738 7.874487 11.876150 8.738686 29 C 6.522989 8.911737 8.507678 12.897962 9.517527 30 C 5.829317 8.135356 7.910533 12.681640 9.046930 31 C 4.500260 6.782287 6.560239 11.425889 7.714577 32 H 7.059794 8.502703 7.734114 10.106521 8.040413 33 H 5.473840 7.181827 7.017163 11.439851 8.010375 34 H 2.469332 4.213052 3.202400 7.087677 3.801854 35 H 2.117664 4.260011 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825421 2.718322 2.721995 4.570514 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667717 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268088 9.800302 6.919754 42 H 7.580172 9.971500 9.579679 13.920239 10.585969 43 H 6.474827 8.685090 8.601756 13.554554 9.808966 44 H 3.044471 4.662453 4.599492 9.534988 5.743874 45 H 2.632090 3.930140 3.455479 7.854065 4.314696 46 H 2.745148 4.782149 4.140264 8.473058 5.014228 47 H 2.699054 4.526418 4.395800 9.382493 5.560957 48 H 3.427902 5.713563 5.374888 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015421 9.053630 8.998998 7.884257 6.673727 27 C 8.706273 9.618471 9.368539 8.137979 7.045789 28 C 10.083270 10.999942 10.732040 9.483131 8.411864 29 C 10.820283 11.833695 11.693541 10.504171 9.355619 30 C 10.279730 11.387006 11.407196 10.315791 9.085075 31 C 8.923787 10.050469 10.126109 9.084360 7.825472 32 H 8.968588 9.532321 9.245847 8.346916 7.705949 33 H 8.977986 10.028278 10.214276 9.379850 8.252111 34 H 5.148610 6.027080 5.843524 4.702644 3.516914 35 H 6.802562 8.064263 8.377794 7.511426 6.139611 36 H 2.909717 4.235070 5.267346 5.289224 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863131 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086421 8.704384 7.417407 6.422627 42 H 11.894829 12.899574 12.733646 11.524867 10.396043 43 H 10.990771 12.148254 12.253185 11.211725 9.951177 44 H 6.708157 7.877768 8.206338 7.444973 6.197162 45 H 5.311041 6.356357 6.568012 5.796252 4.630527 46 H 6.362422 7.338236 7.212563 6.061856 4.842140 47 H 6.749072 7.894655 8.044983 7.085642 5.785041 48 H 7.780549 8.868216 8.852698 7.736783 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137113 5.136019 5.710449 6.256637 6.252320 33 H 3.395666 4.310110 4.740011 4.451042 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326448 9.154171 10.513559 11.135995 10.473261 38 H 10.034361 10.646032 12.028418 12.830123 12.335301 39 H 8.099994 8.171440 9.468243 10.583397 10.535069 40 H 5.844687 6.096457 7.444657 8.443685 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263852 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360041 3.611568 4.716428 5.485158 5.324314 47 H 3.995880 4.610892 5.522439 5.912923 5.448105 48 H 2.664137 3.038787 3.795162 4.214834 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715404 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390225 5.247608 0.000000 35 H 2.804533 7.004062 4.398962 3.488094 0.000000 36 H 7.763938 9.350269 8.015629 5.249464 5.199872 37 H 9.099211 9.418002 9.050787 5.696290 6.829032 38 H 10.984205 10.354148 10.832725 7.057164 8.936678 39 H 9.376430 8.350508 9.752219 4.963188 8.037913 40 H 7.066505 7.169800 7.724121 2.689795 5.584951 41 H 3.358345 5.063924 5.009576 3.154516 4.414018 42 H 3.376745 6.939969 5.224837 6.904382 5.947382 43 H 2.129402 6.930860 3.786203 6.532395 4.530778 44 H 2.972311 5.153516 2.540638 3.533885 2.451021 45 H 4.130950 4.682949 3.704675 2.395970 3.255693 46 H 4.353310 7.438581 6.392975 2.552150 3.054041 47 H 4.500932 8.579363 6.691775 3.836272 2.508405 48 H 3.199535 7.594383 5.775814 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685995 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844510 10.137677 7.346913 5.421282 42 H 10.993847 12.213990 13.900779 11.565368 9.465193 43 H 9.610822 11.099765 13.062884 11.484740 9.181683 44 H 5.522401 6.720049 8.685341 7.982333 5.776438 45 H 4.826685 5.504136 7.207105 6.317745 4.271528 46 H 5.799777 6.801717 8.358187 6.287582 3.971229 47 H 5.429608 6.936234 8.818150 7.500433 5.133890 48 H 6.718163 8.072207 9.856830 7.990606 5.625311 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371172 6.436795 6.187904 4.651742 4.332314 47 H 4.719874 6.816332 6.074717 4.766471 4.906617 48 H 3.315583 5.103894 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843094025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444563192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000006 -0.000013 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000134 0.000005900 0.000002296 2 9 0.000002971 0.000004409 0.000002062 3 9 -0.000002880 -0.000002582 -0.000001355 4 8 -0.000001128 -0.000001408 -0.000000668 5 7 0.000004848 -0.000001177 -0.000000036 6 7 0.000004860 -0.000003889 -0.000000895 7 7 0.000007504 -0.000003209 -0.000000393 8 7 -0.000001519 0.000001314 0.000000379 9 7 -0.000003693 -0.000007631 -0.000003401 10 6 0.000006464 -0.000004933 -0.000001147 11 6 0.000006627 -0.000000952 0.000000368 12 6 0.000003198 0.000000540 0.000000610 13 6 0.000000269 0.000000844 0.000000309 14 6 -0.000001170 0.000003263 0.000001144 15 6 -0.000004192 0.000003460 0.000000863 16 6 -0.000000954 0.000003305 0.000001151 17 6 -0.000000144 0.000004179 0.000001608 18 6 -0.000001131 0.000001775 0.000000656 19 6 -0.000003191 -0.000006060 -0.000002673 20 6 -0.000001676 -0.000000184 -0.000000313 21 6 -0.000000824 0.000000023 -0.000000115 22 6 -0.000001430 -0.000001840 -0.000000880 23 6 -0.000002769 -0.000004027 -0.000001904 24 6 -0.000003524 -0.000004301 -0.000002164 25 6 -0.000003019 -0.000002394 -0.000001262 26 6 0.000000126 0.000000867 0.000000324 27 6 -0.000001393 -0.000000911 -0.000000477 28 6 -0.000001471 -0.000000820 -0.000000479 29 6 -0.000000116 0.000000987 0.000000359 30 6 0.000001356 0.000002773 0.000001266 31 6 0.000001524 0.000002612 0.000001225 32 1 0.000006823 -0.000006930 -0.000001923 33 1 0.000007132 0.000000878 0.000001188 34 1 -0.000001362 -0.000001219 -0.000000635 35 1 -0.000000139 0.000004901 0.000001908 36 1 0.000000162 0.000005066 0.000001999 37 1 0.000000210 0.000001687 0.000000687 38 1 -0.000000747 -0.000001678 -0.000000746 39 1 -0.000004543 -0.000006006 -0.000002871 40 1 -0.000003610 -0.000002592 -0.000001425 41 1 -0.000002407 -0.000002379 -0.000001216 42 1 -0.000000258 0.000001004 0.000000363 43 1 0.000002449 0.000004240 0.000001930 44 1 0.000004243 0.000002413 0.000001435 45 1 0.000003254 0.000000098 0.000000405 46 1 -0.000005256 0.000001815 0.000000101 47 1 -0.000005191 0.000005191 0.000001435 48 1 -0.000004417 0.000003582 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007631 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000020 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -5.00D-12 DEPred=-5.26D-11 R= 9.51D-02 Trust test= 9.51D-02 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.83441871D-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= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 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-0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.501516D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902677 8.103441 6.707367 2 9 0 -1.697010 11.031328 3.033305 3 9 0 2.321701 9.168308 -0.073665 4 8 0 1.177109 8.315095 4.493240 5 7 0 1.079484 11.286961 4.980481 6 7 0 2.365756 11.070369 5.323381 7 7 0 2.157507 13.025865 4.211454 8 7 0 -0.480709 7.326349 6.511795 9 7 0 3.577535 4.015280 12.028146 10 6 0 2.968060 12.140473 4.842001 11 6 0 0.976228 12.449072 4.316283 12 6 0 0.046922 10.313925 5.241098 13 6 0 0.063434 9.133614 4.239871 14 6 0 -1.258349 8.319581 4.396128 15 6 0 -1.263065 7.089958 3.487268 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170573 7.374899 8.072492 18 6 0 -0.877303 7.027784 7.795510 19 6 0 2.820978 4.525277 11.312732 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209755 6.269778 10.078401 22 6 0 0.686073 5.658938 10.933822 23 6 0 1.889902 5.153162 10.432325 24 6 0 2.181762 5.265488 9.070247 25 6 0 1.275989 5.876074 8.223171 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221581 9.170877 1.995451 28 6 0 1.318263 9.627105 0.694062 29 6 0 0.425114 10.532911 0.153628 30 6 0 -0.603145 11.000354 0.960303 31 6 0 -0.697123 10.542543 2.259200 32 1 0 4.028917 12.289725 4.956933 33 1 0 0.035994 12.825305 3.949056 34 1 0 0.990445 7.853045 5.328563 35 1 0 -2.085186 8.975591 4.125572 36 1 0 -2.727364 7.232369 8.982263 37 1 0 -1.128284 6.670809 10.482299 38 1 0 0.463899 5.576456 11.987649 39 1 0 3.111317 4.873556 8.683831 40 1 0 1.495419 5.957785 7.169220 41 1 0 1.937477 8.463541 2.382143 42 1 0 0.535757 10.864233 -0.867928 43 1 0 -1.327374 11.713798 0.596281 44 1 0 -0.907545 10.831619 5.209927 45 1 0 0.199397 9.921308 6.243553 46 1 0 -0.412920 6.452162 3.721840 47 1 0 -2.178816 6.518863 3.627763 48 1 0 -1.198162 7.387791 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850246 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646699 4.215435 4.784839 0.000000 5 N 5.382801 3.400847 5.619269 3.013125 0.000000 6 N 6.202779 4.663908 5.722577 3.113447 1.348698 7 N 7.487676 4.497056 5.768011 4.819951 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523889 9 N 9.328285 12.567932 13.213049 9.001403 10.430110 10 C 7.364969 5.124887 5.780598 4.238237 2.077108 11 C 6.296642 3.286675 5.643168 4.142635 1.342506 12 C 3.966903 2.903501 5.893536 2.414940 1.442534 13 C 3.993446 2.855921 4.869042 1.405149 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752934 3.991089 5.463545 2.909878 5.033096 16 C 1.731084 4.206649 7.104252 2.955658 4.301385 17 C 1.711817 6.243969 9.474002 4.990189 5.952112 18 C 2.538353 6.275260 8.760102 4.096677 5.467540 19 C 8.171468 11.458178 12.306790 7.973111 9.426059 20 C 3.975386 7.547051 9.487649 4.770101 6.243077 21 C 4.688072 8.632361 10.856988 6.107433 7.267947 22 C 6.059509 9.846818 11.668579 6.984081 8.201932 23 C 6.748946 10.107635 11.255384 6.765990 8.246385 24 C 6.284004 9.205132 9.942973 5.590923 7.362020 25 C 4.971929 7.896206 8.987202 4.457688 6.311208 26 C 5.204316 2.363644 3.615496 2.349790 2.869536 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602774 29 C 7.741319 3.611699 2.347519 4.931171 4.929026 30 C 6.834376 2.344107 3.602805 4.781377 4.367518 31 C 5.531716 1.355701 4.055130 3.669497 3.334046 32 H 8.284684 6.170101 6.161554 4.913807 3.115324 33 H 6.208065 2.657115 5.897488 4.684045 2.125843 34 H 4.137656 4.753115 5.717187 0.972676 3.452661 35 H 2.845102 2.360038 6.090269 3.348731 4.011039 36 H 2.442264 7.133290 10.547547 6.047192 6.851720 37 H 4.410331 8.650150 11.382806 6.624752 7.513528 38 H 6.752842 10.705393 12.721169 8.010929 9.060310 39 H 7.106806 9.641920 9.785813 5.757291 7.679513 40 H 4.915323 7.282736 7.965525 3.580377 5.776132 41 H 6.501102 4.497448 2.583663 2.248762 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270600 2.557632 4.499343 5.745425 5.019598 44 H 3.696734 2.323967 6.411784 3.345492 2.051405 45 H 3.625276 3.890269 6.706596 2.568937 2.057890 46 H 4.223622 4.805386 5.409387 2.567834 5.214090 47 H 3.538195 4.576883 6.401155 3.903554 5.931368 48 H 4.648475 3.724714 4.678649 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688514 0.000000 9 N 9.807985 12.012818 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864203 0.000000 11 C 2.201330 1.318749 5.760662 11.720430 2.083028 12 C 2.440485 3.587388 3.289175 9.909701 3.468228 13 C 3.197765 4.419905 2.953631 9.960095 4.223815 14 C 4.643358 5.818186 2.463185 10.008021 5.714941 15 C 5.690635 6.889103 3.133006 10.287452 6.726471 16 C 4.972329 6.463627 1.301575 8.865603 6.189586 17 C 6.464704 8.097734 2.300820 7.744351 7.717015 18 C 5.742068 7.617906 1.376355 6.843680 7.046248 19 C 8.883569 11.096321 6.464994 1.159436 9.994159 20 C 6.221874 8.289715 2.455755 5.377741 7.517190 21 C 7.231123 9.255793 3.729670 4.819526 8.484306 22 C 7.973830 10.081019 4.867850 3.501386 9.183030 23 C 7.832055 10.037444 5.070808 2.586411 9.013138 24 C 6.911549 9.155976 4.228662 3.501481 8.109361 25 C 6.047898 8.245632 2.849227 4.820530 7.316973 26 C 3.619717 4.165592 4.409664 11.309559 4.257387 27 C 3.999040 4.543958 5.166956 11.523266 4.468952 28 C 4.960932 4.962655 6.509669 12.847504 5.122914 29 C 5.548090 5.067737 7.178360 13.907605 5.570608 30 C 5.277853 4.721639 6.658255 13.739232 5.396384 31 C 4.364520 4.257592 5.336226 12.502407 4.760022 32 H 2.094568 2.144718 6.883997 10.893679 1.077452 33 H 3.224338 2.147066 6.088771 12.467187 3.140598 34 H 3.498954 5.419227 1.960036 8.142843 4.746550 35 H 5.062976 5.866219 3.314876 10.914292 6.005417 36 H 7.352382 8.954728 3.340584 7.705765 8.583070 37 H 7.627508 9.513498 4.076026 5.620161 8.860599 38 H 8.843789 10.900972 5.825752 3.483337 10.020849 39 H 7.088652 9.347301 4.861747 3.484027 8.221208 40 H 5.504828 7.690545 2.492039 5.631846 6.768327 41 H 3.953462 4.920324 4.918827 10.748126 4.542337 42 H 6.459388 5.753508 8.246826 14.915405 6.336259 43 H 6.033132 5.189932 7.413491 14.629178 6.054663 44 H 3.283956 3.899513 3.763505 10.633275 4.107162 45 H 2.619192 4.195461 2.695980 8.930538 3.815041 46 H 5.622616 7.075336 2.924491 9.531885 6.711383 47 H 6.651652 7.841267 3.442854 10.486656 7.717979 48 H 5.879074 6.795461 4.132711 11.228070 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892137 2.503746 1.499663 2.477768 17 C 7.053984 4.644562 4.772091 3.903874 4.682846 18 C 6.703056 4.263559 4.238169 3.656465 4.325926 19 C 10.730328 8.835643 8.880664 8.881277 9.192111 20 C 7.544536 5.242681 5.249535 4.912653 5.438128 21 C 8.531836 6.310349 6.508811 6.131025 6.724968 22 C 9.485881 7.381364 7.567697 7.321287 7.829312 23 C 9.564051 7.548436 7.584621 7.508220 7.869320 24 C 8.698124 6.686302 6.540814 6.558143 6.809198 25 C 7.652315 5.486154 5.286637 5.199986 5.509001 26 C 3.290234 2.527701 1.516850 2.516213 3.004205 27 C 4.024055 3.636015 2.525889 3.554998 3.567801 28 C 4.604451 4.771118 3.793533 4.696152 4.571910 29 C 4.615527 5.106206 4.334308 5.072641 5.081046 30 C 3.981935 4.383945 3.832050 4.406896 4.702365 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563237 33 H 1.077240 2.824274 3.703229 4.709220 5.898729 34 H 4.706206 2.637008 1.919494 2.478743 3.008484 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918456 5.584708 5.821818 4.936868 5.688535 37 H 8.708447 6.490269 6.815681 6.306889 7.008874 38 H 10.312380 8.254298 8.534742 8.253609 8.805088 39 H 9.001251 7.130256 6.869241 7.025202 7.145063 40 H 7.109544 4.979132 4.551655 4.566329 4.737913 41 H 4.533139 3.895092 2.722534 3.780234 3.653970 42 H 5.438913 6.153210 5.413662 6.115910 6.037271 43 H 4.436849 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686070 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964687 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257516 6.734457 27 C 4.827998 7.187675 6.529843 10.533347 7.362478 28 C 6.071488 8.466737 7.874487 11.876151 8.738686 29 C 6.522989 8.911736 8.507677 12.897963 9.517527 30 C 5.829316 8.135354 7.910533 12.681642 9.046930 31 C 4.500260 6.782286 6.560239 11.425891 7.714578 32 H 7.059794 8.502699 7.734114 10.106530 8.040416 33 H 5.473839 7.181824 7.017163 11.439858 8.010377 34 H 2.469332 4.213051 3.202400 7.087678 3.801854 35 H 2.117664 4.260011 4.326822 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825420 2.718322 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102203 6.268088 9.800303 6.919754 42 H 7.580172 9.971499 9.579679 13.920240 10.585969 43 H 6.474827 8.685089 8.601755 13.554556 9.808966 44 H 3.044470 4.662450 4.599492 9.534992 5.743875 45 H 2.632090 3.930137 3.455479 7.854071 4.314698 46 H 2.745148 4.782150 4.140263 8.473053 5.014226 47 H 2.699054 4.526421 4.395800 9.382488 5.560954 48 H 3.427902 5.713564 5.374887 10.150470 6.474968 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015420 9.053629 8.998999 7.884259 6.673729 27 C 8.706272 9.618469 9.368539 8.137981 7.045791 28 C 10.083268 10.999941 10.732041 9.483133 8.411866 29 C 10.820281 11.833694 11.693542 10.504173 9.355621 30 C 10.279728 11.387006 11.407197 10.315793 9.085078 31 C 8.923786 10.050468 10.126110 9.084363 7.825475 32 H 8.968585 9.532320 9.245854 8.346929 7.705960 33 H 8.977984 10.028279 10.214281 9.379859 8.252118 34 H 5.148609 6.027079 5.843525 4.702647 3.516917 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909717 4.235070 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285867 9.086420 8.704384 7.417409 6.422629 42 H 11.894827 12.899574 12.733647 11.524869 10.396045 43 H 10.990770 12.148253 12.253186 11.211727 9.951179 44 H 6.708155 7.877768 8.206341 7.444979 6.197168 45 H 5.311039 6.356357 6.568016 5.796260 4.630535 46 H 6.362421 7.338233 7.212558 6.061850 4.842134 47 H 6.749072 7.894654 8.044978 7.085635 5.785035 48 H 7.780548 8.868214 8.852695 7.736778 6.467238 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137114 5.136021 5.710452 6.256639 6.252322 33 H 3.395664 4.310108 4.740009 4.451040 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234961 8.256362 9.528701 9.938636 9.113828 37 H 8.326445 9.154168 10.513556 11.135993 10.473258 38 H 10.034360 10.646030 12.028416 12.830121 12.335300 39 H 8.099998 8.171444 9.468246 10.583400 10.535073 40 H 5.844691 6.096461 7.444660 8.443688 8.269349 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360042 3.611569 4.716429 5.485158 5.324315 47 H 3.995880 4.610892 5.522439 5.912922 5.448105 48 H 2.664137 3.038787 3.795162 4.214834 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715405 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390227 5.247607 0.000000 35 H 2.804532 7.004062 4.398961 3.488094 0.000000 36 H 7.763937 9.350264 8.015626 5.249463 5.199872 37 H 9.099208 9.417994 9.050781 5.696287 6.829031 38 H 10.984203 10.354144 10.832723 7.057162 8.936678 39 H 9.376434 8.350528 9.752232 4.963192 8.037914 40 H 7.066509 7.169817 7.724132 2.689801 5.584951 41 H 3.358345 5.063926 5.009575 3.154516 4.414018 42 H 3.376745 6.939971 5.224835 6.904382 5.947381 43 H 2.129402 6.930861 3.786202 6.532395 4.530778 44 H 2.972311 5.153516 2.540638 3.533885 2.451021 45 H 4.130951 4.682949 3.704675 2.395970 3.255694 46 H 4.353311 7.438582 6.392974 2.552149 3.054041 47 H 4.500932 8.579364 6.691773 3.836272 2.508405 48 H 3.199535 7.594384 5.775813 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263297 0.000000 38 H 4.685995 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769023 4.285873 4.942337 2.465913 0.000000 41 H 8.175458 8.844508 10.137675 7.346916 5.421286 42 H 10.993846 12.213988 13.900777 11.565372 9.465196 43 H 9.610820 11.099763 13.062882 11.484744 9.181687 44 H 5.522397 6.720043 8.685339 7.982342 5.776446 45 H 4.826681 5.504130 7.207104 6.317756 4.271539 46 H 5.799778 6.801717 8.358185 6.287574 3.971221 47 H 5.429611 6.936236 8.818150 7.500425 5.133881 48 H 6.718164 8.072207 9.856828 7.990600 5.625306 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436796 6.187905 4.651742 4.332314 47 H 4.719874 6.816332 6.074717 4.766471 4.906617 48 H 3.315582 5.103894 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842726869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444196033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3402 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000067 0.000005909 0.000002323 2 9 0.000002965 0.000004404 0.000002075 3 9 -0.000002898 -0.000002578 -0.000001336 4 8 -0.000001103 -0.000001399 -0.000000689 5 7 0.000004908 -0.000001334 0.000000080 6 7 0.000004719 -0.000003826 -0.000001007 7 7 0.000007689 -0.000003137 -0.000000393 8 7 -0.000001505 0.000001326 0.000000406 9 7 -0.000003728 -0.000007587 -0.000003436 10 6 0.000006429 -0.000004912 -0.000001145 11 6 0.000006643 -0.000001036 0.000000412 12 6 0.000003268 0.000000614 0.000000611 13 6 0.000000243 0.000000780 0.000000357 14 6 -0.000001174 0.000003286 0.000001117 15 6 -0.000004204 0.000003471 0.000000874 16 6 -0.000000874 0.000003247 0.000001213 17 6 -0.000000221 0.000004168 0.000001620 18 6 -0.000001065 0.000001810 0.000000518 19 6 -0.000003103 -0.000006136 -0.000002584 20 6 -0.000001664 -0.000000205 -0.000000279 21 6 -0.000000865 0.000000027 -0.000000149 22 6 -0.000001494 -0.000001839 -0.000000850 23 6 -0.000002755 -0.000004023 -0.000001948 24 6 -0.000003489 -0.000004285 -0.000002201 25 6 -0.000003043 -0.000002360 -0.000001277 26 6 0.000000138 0.000000837 0.000000366 27 6 -0.000001334 -0.000000944 -0.000000536 28 6 -0.000001460 -0.000000820 -0.000000500 29 6 -0.000000119 0.000000982 0.000000380 30 6 0.000001372 0.000002776 0.000001234 31 6 0.000001443 0.000002693 0.000001198 32 1 0.000006804 -0.000006928 -0.000001938 33 1 0.000007056 0.000000919 0.000001158 34 1 -0.000001387 -0.000001222 -0.000000632 35 1 -0.000000142 0.000004914 0.000001895 36 1 0.000000154 0.000005069 0.000001992 37 1 0.000000217 0.000001662 0.000000688 38 1 -0.000000748 -0.000001700 -0.000000720 39 1 -0.000004527 -0.000005992 -0.000002856 40 1 -0.000003603 -0.000002578 -0.000001407 41 1 -0.000002408 -0.000002386 -0.000001209 42 1 -0.000000257 0.000001003 0.000000367 43 1 0.000002461 0.000004233 0.000001942 44 1 0.000004199 0.000002425 0.000001429 45 1 0.000003240 0.000000082 0.000000404 46 1 -0.000005241 0.000001808 0.000000107 47 1 -0.000005190 0.000005194 0.000001437 48 1 -0.000004417 0.000003589 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007689 RMS 0.000002881 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 0.000000033 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 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.55075489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24526 0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79844 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75155 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70919 0.00000 0.00000 0.00001 0.00001 1.70920 D18 -0.42943 0.00000 0.00000 0.00001 0.00001 -0.42942 D19 -2.47632 -0.00000 0.00000 0.00001 0.00001 -2.47632 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 0.00000 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.261825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103412 6.707357 2 9 0 -1.697001 11.031342 3.033319 3 9 0 2.321679 9.168300 -0.073678 4 8 0 1.177104 8.315081 4.493230 5 7 0 1.079503 11.286948 4.980479 6 7 0 2.365777 11.070342 5.323363 7 7 0 2.157533 13.025847 4.211452 8 7 0 -0.480710 7.326356 6.511798 9 7 0 3.577545 4.015322 12.028164 10 6 0 2.968085 12.140444 4.841984 11 6 0 0.976250 12.449063 4.316289 12 6 0 0.046936 10.313918 5.241100 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258354 8.319586 4.396129 15 6 0 -1.263083 7.089968 3.487263 16 6 0 -1.428189 7.895642 5.824561 17 6 0 -2.170586 7.374869 8.072482 18 6 0 -0.877309 7.027775 7.795508 19 6 0 2.820986 4.525309 11.312747 20 6 0 0.069021 6.385151 8.712402 21 6 0 -0.209782 6.269737 10.078394 22 6 0 0.686050 5.658907 10.933819 23 6 0 1.889906 5.153183 10.432335 24 6 0 2.181789 5.265551 9.070265 25 6 0 1.276013 5.876126 8.223185 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221570 9.170871 1.995444 28 6 0 1.318249 9.627103 0.694056 29 6 0 0.425104 10.532918 0.153629 30 6 0 -0.603147 11.000366 0.960311 31 6 0 -0.697122 10.542552 2.259207 32 1 0 4.028944 12.289685 4.956905 33 1 0 0.036016 12.825309 3.949076 34 1 0 0.990442 7.853037 5.328556 35 1 0 -2.085187 8.975603 4.125580 36 1 0 -2.727381 7.232328 8.982248 37 1 0 -1.128333 6.670725 10.482283 38 1 0 0.463856 5.576392 11.987639 39 1 0 3.111365 4.873659 8.683859 40 1 0 1.495462 5.957868 7.169241 41 1 0 1.937462 8.463528 2.382130 42 1 0 0.535745 10.864242 -0.867926 43 1 0 -1.327372 11.713817 0.596295 44 1 0 -0.907527 10.831620 5.209935 45 1 0 0.199413 9.921298 6.243553 46 1 0 -0.412941 6.452164 3.721828 47 1 0 -2.178838 6.518877 3.627762 48 1 0 -1.198185 7.387805 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850260 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646707 4.215435 4.784839 0.000000 5 N 5.382832 3.400844 5.619267 3.013126 0.000000 6 N 6.202811 4.663903 5.722565 3.113443 1.348698 7 N 7.487708 4.497053 5.768011 4.819954 2.185708 8 N 2.551088 5.225524 7.390171 2.792945 4.523880 9 N 9.328286 12.567920 13.213060 9.001404 10.430083 10 C 7.365002 5.124881 5.780589 4.238235 2.077108 11 C 6.296672 3.286673 5.643173 4.142639 1.342506 12 C 3.966932 2.903499 5.893535 2.414940 1.442534 13 C 3.993457 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752917 3.991088 5.463542 2.909877 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301389 17 C 1.711817 6.243976 9.474005 4.990197 5.952136 18 C 2.538354 6.275260 8.760106 4.096682 5.467545 19 C 8.171469 11.458167 12.306800 7.973113 9.426035 20 C 3.975386 7.547047 9.487655 4.770104 6.243072 21 C 4.688071 8.632369 10.857003 6.107449 7.267971 22 C 6.059508 9.846821 11.668595 6.984095 8.201946 23 C 6.748947 10.107625 11.255394 6.765992 8.246366 24 C 6.284006 9.205112 9.942973 5.590910 7.361970 25 C 4.971931 7.896187 8.987200 4.457673 6.311161 26 C 5.204323 2.363643 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602771 29 C 7.741323 3.611699 2.347519 4.931170 4.929024 30 C 6.834383 2.344107 3.602805 4.781377 4.367515 31 C 5.531725 1.355701 4.055130 3.669497 3.334043 32 H 8.284717 6.170095 6.161539 4.913803 3.115324 33 H 6.208093 2.657118 5.897501 4.684051 2.125844 34 H 4.137664 4.753114 5.717188 0.972676 3.452656 35 H 2.845102 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133299 10.547550 6.047201 6.851750 37 H 4.410329 8.650169 11.382828 6.624779 7.513581 38 H 6.752840 10.705402 12.721190 8.010949 9.060340 39 H 7.106809 9.641890 9.785806 5.757267 7.679437 40 H 4.915327 7.282706 7.965512 3.580341 5.776053 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888819 43 H 7.270608 2.557633 4.499343 5.745425 5.019595 44 H 3.696765 2.323966 6.411784 3.345492 2.051405 45 H 3.625310 3.890269 6.706595 2.568937 2.057891 46 H 4.223607 4.805385 5.409381 2.567833 5.214089 47 H 3.538167 4.576884 6.401152 3.903553 5.931368 48 H 4.648459 3.724713 4.678647 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688506 0.000000 9 N 9.807959 12.012784 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864172 0.000000 11 C 2.201330 1.318749 5.760653 11.720399 2.083028 12 C 2.440485 3.587388 3.289166 9.909680 3.468228 13 C 3.197761 4.419906 2.953628 9.960090 4.223812 14 C 4.643355 5.818186 2.463186 10.008025 5.714939 15 C 5.690630 6.889102 3.133017 10.287474 6.726467 16 C 4.972333 6.463631 1.301575 8.865605 6.189590 17 C 6.464732 8.097760 2.300819 7.744352 7.717043 18 C 5.742077 7.617912 1.376355 6.843681 7.046257 19 C 8.883546 11.096292 6.464996 1.159436 9.994132 20 C 6.221872 8.289709 2.455755 5.377742 7.517188 21 C 7.231157 9.255820 3.729672 4.819526 8.484340 22 C 7.973853 10.081036 4.867853 3.501387 9.183053 23 C 7.832038 10.037422 5.070810 2.586412 9.013118 24 C 6.911493 9.155919 4.228662 3.501482 8.109302 25 C 6.047845 8.245580 2.849226 4.820530 7.316919 26 C 3.619709 4.165591 4.409662 11.309557 4.257380 27 C 3.999030 4.543958 5.166957 11.523271 4.468944 28 C 4.960921 4.962654 6.509670 12.847510 5.122904 29 C 5.548079 5.067734 7.178359 13.907607 5.570598 30 C 5.277843 4.721636 6.658254 13.739229 5.396375 31 C 4.364512 4.257589 5.336223 12.502401 4.760014 32 H 2.094568 2.144718 6.883989 10.893647 1.077452 33 H 3.224338 2.147066 6.088762 12.467155 3.140598 34 H 3.498947 5.419224 1.960036 8.142844 4.746544 35 H 5.062973 5.866219 3.314875 10.914292 6.005415 36 H 7.352418 8.954761 3.340584 7.705766 8.583107 37 H 7.627574 9.513559 4.076030 5.620161 8.860668 38 H 8.843832 10.901009 5.825755 3.483337 10.020894 39 H 7.088562 9.347213 4.861746 3.484027 8.221112 40 H 5.504735 7.690460 2.492037 5.631846 6.768233 41 H 3.953452 4.920326 4.918829 10.748135 4.542331 42 H 6.459377 5.753505 8.246826 14.915408 6.336248 43 H 6.033123 5.189927 7.413489 14.629172 6.054654 44 H 3.283957 3.899512 3.763494 10.633251 4.107162 45 H 2.619195 4.195461 2.695968 8.930512 3.815042 46 H 5.622611 7.075335 2.924506 9.531915 6.711379 47 H 6.651648 7.841266 3.442866 10.486682 7.717976 48 H 5.879068 6.795460 4.132721 11.228094 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503748 1.499663 2.477767 17 C 7.054007 4.644582 4.772100 3.903873 4.682837 18 C 6.703060 4.263562 4.238172 3.656466 4.325929 19 C 10.730300 8.835624 8.880660 8.881281 9.192132 20 C 7.544529 5.242675 5.249535 4.912655 5.438138 21 C 8.531858 6.310366 6.508824 6.131029 6.724970 22 C 9.485892 7.381372 7.567706 7.321291 7.829320 23 C 9.564029 7.548420 7.584618 7.508224 7.869339 24 C 8.698072 6.686264 6.540798 6.558145 6.809226 25 C 7.652267 5.486115 5.286620 5.199987 5.509027 26 C 3.290236 2.527701 1.516850 2.516212 3.004204 27 C 4.024059 3.636015 2.525889 3.554997 3.567799 28 C 4.604454 4.771117 3.793533 4.696151 4.571908 29 C 4.615530 5.106205 4.334308 5.072640 5.081043 30 C 3.981935 4.383945 3.832050 4.406896 4.702363 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118616 6.635638 7.563231 33 H 1.077240 2.824275 3.703235 4.709224 5.898735 34 H 4.706203 2.637004 1.919493 2.478745 3.008490 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918484 5.584732 5.821828 4.936867 5.688523 37 H 8.708498 6.490309 6.815705 6.306894 7.008868 38 H 10.312408 8.254318 8.534757 8.253614 8.805091 39 H 9.001174 7.130199 6.869215 7.025203 7.145098 40 H 7.109468 4.979069 4.551622 4.566329 4.737951 41 H 4.533144 3.895092 2.722534 3.780233 3.653968 42 H 5.438915 6.153209 5.413662 6.115909 6.037268 43 H 4.436848 5.042088 4.676263 5.095519 5.453606 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175262 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734458 27 C 4.827998 7.187679 6.529846 10.533352 7.362482 28 C 6.071488 8.466741 7.874490 11.876157 8.738690 29 C 6.522989 8.911740 8.507680 12.897966 9.517529 30 C 5.829317 8.135359 7.910535 12.681639 9.046930 31 C 4.500261 6.782292 6.560240 11.425886 7.714577 32 H 7.059798 8.502730 7.734124 10.106504 8.040415 33 H 5.473843 7.181842 7.017164 11.439829 8.010368 34 H 2.469335 4.213060 3.202405 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102207 6.268093 9.800312 6.919760 42 H 7.580172 9.971502 9.579681 13.920244 10.585971 43 H 6.474828 8.685094 8.601756 13.554551 9.808965 44 H 3.044474 4.662469 4.599492 9.534971 5.743867 45 H 2.632095 3.930162 3.455483 7.854047 4.314690 46 H 2.745149 4.782143 4.140270 8.473081 5.014241 47 H 2.699052 4.526404 4.395801 9.382513 5.560964 48 H 3.427902 5.713555 5.374891 10.150492 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.998999 7.884247 6.673716 27 C 8.706286 9.618483 9.368544 8.137975 7.045783 28 C 10.083282 10.999954 10.732046 9.483128 8.411860 29 C 10.820293 11.833705 11.693544 10.504166 9.355612 30 C 10.279739 11.387013 11.407195 10.315781 9.085065 31 C 8.923796 10.050475 10.126106 9.084349 7.825460 32 H 8.968624 9.532348 9.245835 8.346866 7.705904 33 H 8.978000 10.028285 10.214258 9.379811 8.252075 34 H 5.148624 6.027091 5.843526 4.702635 3.516902 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909712 4.235067 5.267347 5.289227 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136408 1.079647 41 H 8.285883 9.086436 8.704393 7.417406 6.422623 42 H 11.894840 12.899585 12.733650 11.524862 10.396037 43 H 10.990779 12.148259 12.253182 11.211713 9.951166 44 H 6.708168 7.877772 8.206323 7.444941 6.197131 45 H 5.311058 6.356366 6.567996 5.796214 4.630488 46 H 6.362427 7.338246 7.212583 6.061886 4.842169 47 H 6.749067 7.894657 8.044999 7.085672 5.785070 48 H 7.780552 8.868223 8.852714 7.736805 6.467263 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137105 5.136010 5.710437 6.256625 6.252310 33 H 3.395674 4.310120 4.740021 4.451052 3.559728 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234968 8.256367 9.528704 9.938641 9.113834 37 H 8.326467 9.154191 10.513578 11.136013 10.473279 38 H 10.034376 10.646050 12.028436 12.830138 12.335314 39 H 8.099976 8.171429 9.468233 10.583384 10.535052 40 H 5.844665 6.096440 7.444643 8.443670 8.269326 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664137 3.038786 3.795161 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715396 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390220 5.247608 0.000000 35 H 2.804533 7.004059 4.398964 3.488095 0.000000 36 H 7.763944 9.350304 8.015649 5.249472 5.199871 37 H 9.099229 9.418069 9.050823 5.696312 6.829035 38 H 10.984217 10.354196 10.832744 7.057180 8.936680 39 H 9.376410 8.350424 9.752162 4.963170 8.037911 40 H 7.066483 7.169719 7.724065 2.689764 5.584948 41 H 3.358345 5.063916 5.009586 3.154517 4.414017 42 H 3.376744 6.939956 5.224846 6.904383 5.947381 43 H 2.129402 6.930849 3.786209 6.532395 4.530778 44 H 2.972311 5.153516 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704673 2.395965 3.255695 46 H 4.353308 7.438576 6.392979 2.552157 3.054041 47 H 4.500932 8.579359 6.691778 3.836277 2.508405 48 H 3.199534 7.594377 5.775819 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685989 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844531 10.137696 7.346904 5.421267 42 H 10.993850 12.214008 13.900795 11.565358 9.465179 43 H 9.610826 11.099782 13.062894 11.484722 9.181664 44 H 5.522419 6.720078 8.685354 7.982289 5.776391 45 H 4.826711 5.504177 7.207126 6.317690 4.271465 46 H 5.799768 6.801714 8.358193 6.287620 3.971270 47 H 5.429589 6.936215 8.818144 7.500474 5.133935 48 H 6.718153 8.072203 9.856833 7.990635 5.625340 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371168 6.436791 6.187902 4.651743 4.332316 47 H 4.719872 6.816331 6.074717 4.766472 4.906619 48 H 3.315582 5.103891 4.705188 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841951946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443421134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2685 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1268 224. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000150 0.000005880 0.000002327 2 9 0.000002967 0.000004439 0.000002057 3 9 -0.000002930 -0.000002556 -0.000001318 4 8 -0.000001183 -0.000001375 -0.000000621 5 7 0.000004987 -0.000001430 0.000000019 6 7 0.000004715 -0.000003759 -0.000000895 7 7 0.000007666 -0.000003226 -0.000000404 8 7 -0.000001463 0.000001328 0.000000338 9 7 -0.000003730 -0.000007611 -0.000003432 10 6 0.000006413 -0.000004943 -0.000001183 11 6 0.000006629 -0.000000864 0.000000442 12 6 0.000003271 0.000000615 0.000000599 13 6 0.000000347 0.000000765 0.000000373 14 6 -0.000001217 0.000003231 0.000001168 15 6 -0.000004190 0.000003492 0.000000886 16 6 -0.000000958 0.000003287 0.000001172 17 6 -0.000000286 0.000004257 0.000001675 18 6 -0.000001127 0.000001776 0.000000460 19 6 -0.000003251 -0.000006015 -0.000002726 20 6 -0.000001640 -0.000000217 -0.000000214 21 6 -0.000000862 0.000000030 -0.000000073 22 6 -0.000001342 -0.000001871 -0.000000898 23 6 -0.000002731 -0.000004046 -0.000001907 24 6 -0.000003543 -0.000004320 -0.000002079 25 6 -0.000002938 -0.000002429 -0.000001285 26 6 0.000000122 0.000000850 0.000000333 27 6 -0.000001320 -0.000000939 -0.000000551 28 6 -0.000001411 -0.000000857 -0.000000527 29 6 -0.000000146 0.000001012 0.000000393 30 6 0.000001379 0.000002770 0.000001218 31 6 0.000001442 0.000002656 0.000001174 32 1 0.000006793 -0.000006926 -0.000001927 33 1 0.000007023 0.000000884 0.000001141 34 1 -0.000001378 -0.000001201 -0.000000668 35 1 -0.000000122 0.000004900 0.000001903 36 1 0.000000168 0.000005052 0.000002012 37 1 0.000000213 0.000001710 0.000000684 38 1 -0.000000751 -0.000001674 -0.000000737 39 1 -0.000004555 -0.000006006 -0.000002868 40 1 -0.000003626 -0.000002593 -0.000001429 41 1 -0.000002412 -0.000002372 -0.000001198 42 1 -0.000000251 0.000001001 0.000000363 43 1 0.000002454 0.000004231 0.000001942 44 1 0.000004213 0.000002410 0.000001442 45 1 0.000003257 0.000000084 0.000000405 46 1 -0.000005249 0.000001801 0.000000099 47 1 -0.000005186 0.000005192 0.000001433 48 1 -0.000004409 0.000003577 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007666 RMS 0.000002882 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 0.000000024 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= -4.05D-11 DEPred=-1.26D-11 R= 3.21D+00 Trust test= 3.21D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.18372363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 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0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.173609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902682 8.103430 6.707364 2 9 0 -1.697007 11.031334 3.033309 3 9 0 2.321692 9.168303 -0.073670 4 8 0 1.177107 8.315091 4.493237 5 7 0 1.079491 11.286957 4.980480 6 7 0 2.365763 11.070362 5.323376 7 7 0 2.157516 13.025858 4.211452 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577538 4.015294 12.028153 10 6 0 2.968069 12.140463 4.841996 11 6 0 0.976236 12.449069 4.316284 12 6 0 0.046927 10.313924 5.241099 13 6 0 0.063434 9.133614 4.239871 14 6 0 -1.258351 8.319583 4.396129 15 6 0 -1.263071 7.089963 3.487266 16 6 0 -1.428187 7.895643 5.824562 17 6 0 -2.170577 7.374888 8.072489 18 6 0 -0.877304 7.027781 7.795509 19 6 0 2.820981 4.525287 11.312737 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209765 6.269762 10.078398 22 6 0 0.686064 5.658925 10.933821 23 6 0 1.889904 5.153169 10.432328 24 6 0 2.181773 5.265511 9.070254 25 6 0 1.275999 5.876094 8.223176 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221577 9.170874 1.995449 28 6 0 1.318258 9.627102 0.694060 29 6 0 0.425110 10.532912 0.153628 30 6 0 -0.603146 11.000358 0.960305 31 6 0 -0.697122 10.542547 2.259202 32 1 0 4.028926 12.289712 4.956925 33 1 0 0.036003 12.825306 3.949060 34 1 0 0.990444 7.853043 5.328561 35 1 0 -2.085186 8.975596 4.125575 36 1 0 -2.727370 7.232354 8.982258 37 1 0 -1.128303 6.670777 10.482293 38 1 0 0.463883 5.576430 11.987645 39 1 0 3.111335 4.873595 8.683841 40 1 0 1.495435 5.957817 7.169228 41 1 0 1.937471 8.463536 2.382138 42 1 0 0.535752 10.864234 -0.867928 43 1 0 -1.327373 11.713804 0.596285 44 1 0 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6.243973 9.474003 4.990192 5.952121 18 C 2.538353 6.275261 8.760103 4.096679 5.467543 19 C 8.171468 11.458176 12.306793 7.973112 9.426052 20 C 3.975386 7.547051 9.487651 4.770102 6.243076 21 C 4.688072 8.632366 10.856993 6.107439 7.267957 22 C 6.059509 9.846821 11.668584 6.984086 8.201939 23 C 6.748947 10.107633 11.255387 6.765991 8.246380 24 C 6.284004 9.205126 9.942972 5.590918 7.362003 25 C 4.971930 7.896200 8.987200 4.457682 6.311191 26 C 5.204319 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741321 3.611699 2.347519 4.931171 4.929027 30 C 6.834380 2.344107 3.602805 4.781377 4.367518 31 C 5.531721 1.355701 4.055130 3.669497 3.334045 32 H 8.284696 6.170099 6.161552 4.913806 3.115324 33 H 6.208077 2.657114 5.897491 4.684046 2.125844 34 H 4.137659 4.753115 5.717188 0.972676 3.452659 35 H 2.845102 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133295 10.547548 6.047195 6.851731 37 H 4.410330 8.650159 11.382814 6.624762 7.513549 38 H 6.752841 10.705398 12.721176 8.010936 9.060323 39 H 7.106807 9.641910 9.785809 5.757282 7.679486 40 H 4.915324 7.282725 7.965519 3.580363 5.776103 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888822 43 H 7.270604 2.557632 4.499343 5.745425 5.019598 44 H 3.696746 2.323967 6.411785 3.345492 2.051406 45 H 3.625289 3.890270 6.706596 2.568936 2.057891 46 H 4.223617 4.805386 5.409383 2.567834 5.214089 47 H 3.538184 4.576884 6.401152 3.903554 5.931368 48 H 4.648469 3.724714 4.678647 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688511 0.000000 9 N 9.807977 12.012808 7.606752 0.000000 10 C 1.318946 1.355915 6.152883 10.864193 0.000000 11 C 2.201330 1.318749 5.760659 11.720421 2.083028 12 C 2.440485 3.587388 3.289172 9.909695 3.468227 13 C 3.197764 4.419905 2.953630 9.960094 4.223814 14 C 4.643358 5.818185 2.463185 10.008023 5.714941 15 C 5.690634 6.889102 3.133010 10.287460 6.726470 16 C 4.972331 6.463629 1.301575 8.865604 6.189588 17 C 6.464714 8.097745 2.300820 7.744351 7.717025 18 C 5.742072 7.617909 1.376355 6.843681 7.046252 19 C 8.883562 11.096312 6.464995 1.159436 9.994150 20 C 6.221873 8.289714 2.455755 5.377741 7.517189 21 C 7.231136 9.255805 3.729671 4.819526 8.484319 22 C 7.973840 10.081028 4.867851 3.501386 9.183040 23 C 7.832050 10.037438 5.070809 2.586412 9.013132 24 C 6.911529 9.155956 4.228662 3.501481 8.109340 25 C 6.047879 8.245613 2.849227 4.820530 7.316953 26 C 3.619716 4.165591 4.409663 11.309559 4.257385 27 C 3.999039 4.543958 5.166956 11.523268 4.468951 28 C 4.960931 4.962655 6.509669 12.847506 5.122913 29 C 5.548089 5.067736 7.178359 13.907606 5.570606 30 C 5.277851 4.721638 6.658255 13.739232 5.396382 31 C 4.364518 4.257591 5.336225 12.502406 4.760020 32 H 2.094568 2.144718 6.883994 10.893669 1.077452 33 H 3.224338 2.147066 6.088768 12.467178 3.140598 34 H 3.498952 5.419226 1.960035 8.142844 4.746548 35 H 5.062975 5.866219 3.314876 10.914293 6.005416 36 H 7.352395 8.954742 3.340584 7.705765 8.583084 37 H 7.627533 9.513523 4.076028 5.620161 8.860626 38 H 8.843806 10.900989 5.825754 3.483337 10.020868 39 H 7.088619 9.347269 4.861747 3.484027 8.221173 40 H 5.504793 7.690514 2.492038 5.631846 6.768292 41 H 3.953461 4.920325 4.918827 10.748129 4.542337 42 H 6.459387 5.753507 8.246826 14.915406 6.336257 43 H 6.033131 5.189930 7.413491 14.629177 6.054661 44 H 3.283956 3.899513 3.763501 10.633268 4.107162 45 H 2.619193 4.195461 2.695976 8.930530 3.815041 46 H 5.622615 7.075335 2.924496 9.531896 6.711382 47 H 6.651651 7.841266 3.442858 10.486665 7.717978 48 H 5.879073 6.795459 4.132714 11.228079 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053994 4.644570 4.772094 3.903874 4.682843 18 C 6.703058 4.263561 4.238170 3.656465 4.325927 19 C 10.730320 8.835637 8.880663 8.881278 9.192118 20 C 7.544534 5.242680 5.249535 4.912653 5.438132 21 C 8.531846 6.310357 6.508816 6.131026 6.724968 22 C 9.485887 7.381368 7.567701 7.321289 7.829315 23 C 9.564045 7.548432 7.584620 7.508222 7.869327 24 C 8.698106 6.686289 6.540808 6.558144 6.809208 25 C 7.652298 5.486140 5.286631 5.199986 5.509010 26 C 3.290234 2.527701 1.516850 2.516212 3.004204 27 C 4.024056 3.636015 2.525889 3.554997 3.567799 28 C 4.604452 4.771118 3.793533 4.696151 4.571908 29 C 4.615528 5.106206 4.334308 5.072641 5.081044 30 C 3.981935 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563235 33 H 1.077240 2.824274 3.703230 4.709220 5.898729 34 H 4.706204 2.637007 1.919494 2.478743 3.008486 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918468 5.584717 5.821822 4.936868 5.688531 37 H 8.708468 6.490285 6.815691 6.306891 7.008871 38 H 10.312393 8.254307 8.534748 8.253611 8.805089 39 H 9.001223 7.130236 6.869232 7.025203 7.145076 40 H 7.109516 4.979109 4.551643 4.566329 4.737927 41 H 4.533140 3.895092 2.722534 3.780233 3.653968 42 H 5.438913 6.153211 5.413662 6.115910 6.037269 43 H 4.436848 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184336 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257516 6.734457 27 C 4.827998 7.187677 6.529844 10.533349 7.362479 28 C 6.071487 8.466739 7.874488 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135357 7.910534 12.681642 9.046931 31 C 4.500261 6.782289 6.560240 11.425890 7.714578 32 H 7.059796 8.502710 7.734118 10.106522 8.040416 33 H 5.473840 7.181832 7.017165 11.439850 8.010376 34 H 2.469333 4.213054 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825421 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971500 9.579679 13.920242 10.585970 43 H 6.474828 8.685091 8.601756 13.554555 9.808967 44 H 3.044472 4.662458 4.599493 9.534986 5.743873 45 H 2.632092 3.930147 3.455481 7.854064 4.314696 46 H 2.745148 4.782147 4.140265 8.473063 5.014231 47 H 2.699053 4.526414 4.395800 9.382497 5.560958 48 H 3.427902 5.713561 5.374888 10.150478 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015425 9.053633 8.998999 7.884255 6.673725 27 C 8.706277 9.618475 9.368541 8.137979 7.045788 28 C 10.083273 10.999946 10.732043 9.483130 8.411863 29 C 10.820286 11.833698 11.693543 10.504170 9.355618 30 C 10.279733 11.387009 11.407197 10.315789 9.085073 31 C 8.923791 10.050472 10.126110 9.084358 7.825470 32 H 8.968600 9.532332 9.245848 8.346906 7.705939 33 H 8.977992 10.028284 10.214274 9.379842 8.252103 34 H 5.148614 6.027083 5.843525 4.702643 3.516911 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086426 8.704387 7.417407 6.422626 42 H 11.894832 12.899578 12.733648 11.524866 10.396042 43 H 10.990774 12.148256 12.253185 11.211723 9.951174 44 H 6.708161 7.877771 8.206336 7.444966 6.197155 45 H 5.311048 6.356362 6.568010 5.796244 4.630519 46 H 6.362423 7.338238 7.212567 6.061863 4.842147 47 H 6.749070 7.894654 8.044985 7.085648 5.785048 48 H 7.780549 8.868217 8.852702 7.736788 6.467248 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136020 5.710449 6.256636 6.252319 33 H 3.395666 4.310110 4.740012 4.451043 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234964 8.256364 9.528702 9.938638 9.113831 37 H 8.326453 9.154176 10.513564 11.136001 10.473267 38 H 10.034366 10.646038 12.028424 12.830128 12.335306 39 H 8.099990 8.171438 9.468240 10.583394 10.535066 40 H 5.844681 6.096452 7.444653 8.443681 8.269340 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443717 4.433326 5.668798 6.124720 5.451711 46 H 3.360040 3.611566 4.716426 5.485155 5.324313 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715403 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390224 5.247607 0.000000 35 H 2.804533 7.004061 4.398961 3.488094 0.000000 36 H 7.763940 9.350279 8.015636 5.249466 5.199872 37 H 9.099217 9.418022 9.050799 5.696296 6.829032 38 H 10.984210 10.354164 10.832734 7.057169 8.936679 39 H 9.376426 8.350490 9.752207 4.963185 8.037913 40 H 7.066500 7.169781 7.724107 2.689787 5.584950 41 H 3.358345 5.063924 5.009577 3.154516 4.414017 42 H 3.376745 6.939969 5.224838 6.904383 5.947381 43 H 2.129402 6.930858 3.786203 6.532395 4.530778 44 H 2.972312 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704675 2.395968 3.255694 46 H 4.353309 7.438580 6.392974 2.552152 3.054041 47 H 4.500931 8.579363 6.691774 3.836273 2.508405 48 H 3.199534 7.594383 5.775812 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263292 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844516 10.137682 7.346911 5.421278 42 H 10.993848 12.213996 13.900784 11.565366 9.465189 43 H 9.610824 11.099771 13.062888 11.484736 9.181678 44 H 5.522406 6.720058 8.685347 7.982323 5.776426 45 H 4.826693 5.504149 7.207114 6.317732 4.271512 46 H 5.799774 6.801715 8.358188 6.287591 3.971239 47 H 5.429603 6.936228 8.818147 7.500443 5.133901 48 H 6.718160 8.072205 9.856830 7.990613 5.625319 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715955 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371169 6.436793 6.187903 4.651742 4.332315 47 H 4.719873 6.816331 6.074716 4.766471 4.906617 48 H 3.315582 5.103892 4.705188 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841521801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442990989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000005928 0.000002342 2 9 0.000002968 0.000004384 0.000002078 3 9 -0.000002907 -0.000002574 -0.000001333 4 8 -0.000001081 -0.000001385 -0.000000721 5 7 0.000004978 -0.000001338 0.000000139 6 7 0.000004681 -0.000003834 -0.000001071 7 7 0.000007735 -0.000003162 -0.000000345 8 7 -0.000001548 0.000001290 0.000000500 9 7 -0.000003641 -0.000007641 -0.000003356 10 6 0.000006431 -0.000004887 -0.000001135 11 6 0.000006569 -0.000001043 0.000000350 12 6 0.000003272 0.000000644 0.000000605 13 6 0.000000228 0.000000749 0.000000348 14 6 -0.000001172 0.000003304 0.000001058 15 6 -0.000004211 0.000003483 0.000000884 16 6 -0.000000786 0.000003217 0.000001253 17 6 -0.000000221 0.000004149 0.000001608 18 6 -0.000001007 0.000001863 0.000000411 19 6 -0.000003424 -0.000005925 -0.000002875 20 6 -0.000001668 -0.000000210 -0.000000268 21 6 -0.000000875 0.000000026 -0.000000130 22 6 -0.000001344 -0.000001911 -0.000000895 23 6 -0.000002609 -0.000004115 -0.000001842 24 6 -0.000003513 -0.000004299 -0.000002026 25 6 -0.000003024 -0.000002368 -0.000001278 26 6 0.000000162 0.000000816 0.000000374 27 6 -0.000001322 -0.000000947 -0.000000550 28 6 -0.000001444 -0.000000836 -0.000000465 29 6 -0.000000116 0.000000977 0.000000369 30 6 0.000001379 0.000002783 0.000001208 31 6 0.000001403 0.000002734 0.000001235 32 1 0.000006806 -0.000006927 -0.000001940 33 1 0.000007059 0.000000926 0.000001167 34 1 -0.000001395 -0.000001239 -0.000000609 35 1 -0.000000155 0.000004928 0.000001893 36 1 0.000000157 0.000005067 0.000001983 37 1 0.000000211 0.000001659 0.000000686 38 1 -0.000000767 -0.000001689 -0.000000744 39 1 -0.000004556 -0.000005971 -0.000002868 40 1 -0.000003608 -0.000002571 -0.000001409 41 1 -0.000002418 -0.000002382 -0.000001207 42 1 -0.000000257 0.000001005 0.000000363 43 1 0.000002458 0.000004234 0.000001946 44 1 0.000004176 0.000002438 0.000001420 45 1 0.000003237 0.000000071 0.000000412 46 1 -0.000005231 0.000001802 0.000000112 47 1 -0.000005195 0.000005188 0.000001437 48 1 -0.000004415 0.000003589 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007735 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 8.64D-12 DEPred=-5.17D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.88735483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 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0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.938466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902699 8.103394 6.707352 2 9 0 -1.696996 11.031351 3.033327 3 9 0 2.321666 9.168295 -0.073686 4 8 0 1.177101 8.315073 4.493224 5 7 0 1.079515 11.286940 4.980477 6 7 0 2.365790 11.070326 5.323350 7 7 0 2.157547 13.025838 4.211451 8 7 0 -0.480710 7.326360 6.511799 9 7 0 3.577550 4.015347 12.028176 10 6 0 2.968100 12.140427 4.841971 11 6 0 0.976262 12.449059 4.316294 12 6 0 0.046944 10.313914 5.241101 13 6 0 0.063434 9.133608 4.239868 14 6 0 -1.258357 8.319589 4.396130 15 6 0 -1.263095 7.089973 3.487261 16 6 0 -1.428191 7.895641 5.824561 17 6 0 -2.170594 7.374851 8.072476 18 6 0 -0.877312 7.027770 7.795506 19 6 0 2.820989 4.525329 11.312756 20 6 0 0.069019 6.385151 8.712403 21 6 0 -0.209798 6.269712 10.078389 22 6 0 0.686035 5.658888 10.933817 23 6 0 1.889908 5.153196 10.432341 24 6 0 2.181806 5.265589 9.070277 25 6 0 1.276028 5.876157 8.223194 26 6 0 0.193139 9.629452 2.812231 27 6 0 1.221564 9.170867 1.995440 28 6 0 1.318241 9.627101 0.694052 29 6 0 0.425099 10.532922 0.153630 30 6 0 -0.603147 11.000374 0.960316 31 6 0 -0.697120 10.542558 2.259211 32 1 0 4.028961 12.289662 4.956885 33 1 0 0.036027 12.825312 3.949090 34 1 0 0.990441 7.853031 5.328552 35 1 0 -2.085188 8.975611 4.125585 36 1 0 -2.727392 7.232303 8.982240 37 1 0 -1.128363 6.670675 10.482274 38 1 0 0.463830 5.576354 11.987634 39 1 0 3.111394 4.873721 8.683876 40 1 0 1.495488 5.957918 7.169254 41 1 0 1.937453 8.463520 2.382121 42 1 0 0.535738 10.864248 -0.867925 43 1 0 -1.327370 11.713829 0.596304 44 1 0 -0.907517 10.831620 5.209941 45 1 0 0.199424 9.921291 6.243553 46 1 0 -0.412954 6.452166 3.721821 47 1 0 -2.178851 6.518886 3.627761 48 1 0 -1.198199 7.387813 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850269 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646712 4.215435 4.784839 0.000000 5 N 5.382851 3.400842 5.619267 3.013127 0.000000 6 N 6.202831 4.663898 5.722557 3.113440 1.348698 7 N 7.487727 4.497049 5.768012 4.819956 2.185708 8 N 2.551088 5.225521 7.390172 2.792944 4.523874 9 N 9.328286 12.567913 13.213068 9.001405 10.430067 10 C 7.365022 5.124876 5.780582 4.238235 2.077108 11 C 6.296690 3.286672 5.643177 4.142642 1.342506 12 C 3.966949 2.903499 5.893535 2.414941 1.442534 13 C 3.993464 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752907 3.991088 5.463540 2.909877 5.033095 16 C 1.731085 4.206651 7.104252 2.955660 4.301392 17 C 1.711817 6.243981 9.474006 4.990202 5.952151 18 C 2.538354 6.275260 8.760108 4.096685 5.467549 19 C 8.171469 11.458161 12.306807 7.973114 9.426021 20 C 3.975386 7.547045 9.487659 4.770106 6.243069 21 C 4.688070 8.632373 10.857013 6.107460 7.267986 22 C 6.059507 9.846823 11.668605 6.984104 8.201954 23 C 6.748948 10.107620 11.255400 6.765994 8.246355 24 C 6.284007 9.205100 9.942974 5.590903 7.361941 25 C 4.971933 7.896176 8.987199 4.457664 6.311133 26 C 5.204328 2.363643 3.615496 2.349790 2.869533 27 C 6.352256 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602770 29 C 7.741325 3.611699 2.347519 4.931170 4.929022 30 C 6.834387 2.344108 3.602805 4.781377 4.367513 31 C 5.531731 1.355701 4.055130 3.669497 3.334040 32 H 8.284738 6.170089 6.161528 4.913802 3.115324 33 H 6.208109 2.657120 5.897511 4.684056 2.125844 34 H 4.137669 4.753113 5.717189 0.972676 3.452654 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133305 10.547551 6.047207 6.851768 37 H 4.410327 8.650181 11.382841 6.624796 7.513614 38 H 6.752838 10.705408 12.721204 8.010962 9.060359 39 H 7.106810 9.641873 9.785802 5.757253 7.679393 40 H 4.915330 7.282689 7.965505 3.580319 5.776007 41 H 6.501106 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888817 43 H 7.270613 2.557633 4.499343 5.745425 5.019592 44 H 3.696783 2.323966 6.411785 3.345492 2.051405 45 H 3.625331 3.890268 6.706595 2.568937 2.057891 46 H 4.223598 4.805384 5.409378 2.567832 5.214088 47 H 3.538150 4.576884 6.401150 3.903553 5.931368 48 H 4.648450 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688501 0.000000 9 N 9.807945 12.012766 7.606753 0.000000 10 C 1.318946 1.355915 6.152874 10.864156 0.000000 11 C 2.201330 1.318749 5.760647 11.720380 2.083028 12 C 2.440485 3.587388 3.289160 9.909667 3.468228 13 C 3.197758 4.419906 2.953626 9.960087 4.223810 14 C 4.643354 5.818186 2.463188 10.008028 5.714938 15 C 5.690627 6.889102 3.133024 10.287487 6.726465 16 C 4.972336 6.463634 1.301575 8.865605 6.189593 17 C 6.464751 8.097775 2.300819 7.744352 7.717062 18 C 5.742084 7.617916 1.376355 6.843682 7.046263 19 C 8.883534 11.096276 6.464997 1.159436 9.994119 20 C 6.221873 8.289707 2.455756 5.377742 7.517188 21 C 7.231179 9.255838 3.729674 4.819526 8.484362 22 C 7.973869 10.081047 4.867854 3.501386 9.183069 23 C 7.832030 10.037410 5.070811 2.586411 9.013109 24 C 6.911461 9.155886 4.228662 3.501481 8.109268 25 C 6.047815 8.245550 2.849226 4.820530 7.316888 26 C 3.619702 4.165591 4.409661 11.309556 4.257376 27 C 3.999023 4.543959 5.166957 11.523274 4.468939 28 C 4.960913 4.962654 6.509671 12.847514 5.122897 29 C 5.548070 5.067732 7.178359 13.907608 5.570590 30 C 5.277835 4.721632 6.658253 13.739227 5.396367 31 C 4.364505 4.257587 5.336222 12.502398 4.760008 32 H 2.094568 2.144718 6.883986 10.893632 1.077452 33 H 3.224338 2.147066 6.088757 12.467136 3.140598 34 H 3.498943 5.419223 1.960036 8.142844 4.746542 35 H 5.062971 5.866218 3.314875 10.914292 6.005413 36 H 7.352442 8.954781 3.340584 7.705766 8.583131 37 H 7.627616 9.513596 4.076033 5.620160 8.860711 38 H 8.843860 10.901033 5.825757 3.483337 10.020924 39 H 7.088510 9.347161 4.861746 3.484027 8.221057 40 H 5.504680 7.690410 2.492036 5.631846 6.768179 41 H 3.953446 4.920328 4.918830 10.748140 4.542327 42 H 6.459368 5.753502 8.246826 14.915410 6.336240 43 H 6.033116 5.189923 7.413488 14.629168 6.054646 44 H 3.283958 3.899512 3.763488 10.633236 4.107162 45 H 2.619197 4.195461 2.695961 8.930497 3.815044 46 H 5.622608 7.075336 2.924515 9.531933 6.711377 47 H 6.651645 7.841266 3.442873 10.486698 7.717974 48 H 5.879064 6.795459 4.132727 11.228108 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892144 2.503749 1.499663 2.477767 17 C 7.054020 4.644594 4.772105 3.903873 4.682832 18 C 6.703061 4.263564 4.238174 3.656467 4.325931 19 C 10.730284 8.835612 8.880658 8.881283 9.192144 20 C 7.544525 5.242672 5.249535 4.912656 5.438144 21 C 8.531871 6.310377 6.508831 6.131031 6.724971 22 C 9.485899 7.381377 7.567712 7.321294 7.829324 23 C 9.564016 7.548411 7.584616 7.508226 7.869350 24 C 8.698042 6.686241 6.540789 6.558147 6.809243 25 C 7.652239 5.486092 5.286610 5.199988 5.509043 26 C 3.290239 2.527700 1.516850 2.516212 3.004203 27 C 4.024063 3.636015 2.525889 3.554996 3.567797 28 C 4.604458 4.771117 3.793533 4.696150 4.571906 29 C 4.615532 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118613 6.635636 7.563228 33 H 1.077240 2.824275 3.703239 4.709226 5.898738 34 H 4.706203 2.637002 1.919492 2.478745 3.008493 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918501 5.584746 5.821834 4.936867 5.688516 37 H 8.708529 6.490334 6.815720 6.306897 7.008864 38 H 10.312426 8.254331 8.534767 8.253617 8.805092 39 H 9.001128 7.130165 6.869200 7.025205 7.145120 40 H 7.109423 4.979032 4.551603 4.566330 4.737975 41 H 4.533149 3.895092 2.722534 3.780232 3.653966 42 H 5.438917 6.153209 5.413662 6.115909 6.037267 43 H 4.436847 5.042087 4.676263 5.095519 5.453605 44 H 2.638814 1.086272 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184339 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191982 5.722556 10.257514 6.734458 27 C 4.827999 7.187682 6.529848 10.533355 7.362484 28 C 6.071488 8.466743 7.874492 11.876161 8.738693 29 C 6.522990 8.911743 8.507681 12.897967 9.517531 30 C 5.829318 8.135363 7.910536 12.681638 9.046930 31 C 4.500262 6.782296 6.560241 11.425884 7.714577 32 H 7.059801 8.502750 7.734132 10.106491 8.040417 33 H 5.473845 7.181853 7.017164 11.439812 8.010363 34 H 2.469336 4.213065 3.202408 7.087680 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825425 2.718314 2.721996 4.570514 2.155850 38 H 6.851445 5.050073 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032824 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800317 6.919764 42 H 7.580172 9.971504 9.579682 13.920246 10.585973 43 H 6.474828 8.685097 8.601757 13.554548 9.808965 44 H 3.044475 4.662480 4.599492 9.534957 5.743862 45 H 2.632099 3.930178 3.455486 7.854033 4.314686 46 H 2.745149 4.782138 4.140273 8.473098 5.014250 47 H 2.699051 4.526394 4.395801 9.382527 5.560970 48 H 3.427901 5.713550 5.374893 10.150506 6.474985 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015440 9.053645 8.998999 7.884240 6.673709 27 C 8.706295 9.618492 9.368547 8.137972 7.045779 28 C 10.083291 10.999963 10.732050 9.483126 8.411857 29 C 10.820301 11.833712 11.693546 10.504162 9.355608 30 C 10.279745 11.387019 11.407194 10.315774 9.085059 31 C 8.923802 10.050480 10.126105 9.084340 7.825452 32 H 8.968650 9.532368 9.245827 8.346831 7.705872 33 H 8.978008 10.028288 10.214244 9.379783 8.252049 34 H 5.148634 6.027099 5.843527 4.702628 3.516893 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909709 4.235065 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285893 9.086446 8.704398 7.417405 6.422621 42 H 11.894847 12.899592 12.733652 11.524859 10.396033 43 H 10.990784 12.148263 12.253180 11.211706 9.951158 44 H 6.708175 7.877774 8.206311 7.444918 6.197109 45 H 5.311070 6.356371 6.567984 5.796186 4.630460 46 H 6.362431 7.338253 7.212599 6.061908 4.842190 47 H 6.749064 7.894658 8.045012 7.085694 5.785092 48 H 7.780554 8.868228 8.852726 7.736822 6.467278 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137099 5.136002 5.710427 6.256614 6.252300 33 H 3.395681 4.310129 4.740031 4.451061 3.559735 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234973 8.256370 9.528707 9.938644 9.113838 37 H 8.326481 9.154205 10.513591 11.136026 10.473291 38 H 10.034386 10.646062 12.028448 12.830149 12.335322 39 H 8.099964 8.171420 9.468226 10.583375 10.535040 40 H 5.844650 6.096428 7.444633 8.443659 8.269313 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360038 3.611562 4.716421 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715388 0.000000 33 H 2.933285 4.152841 0.000000 34 H 4.416138 5.390217 5.247609 0.000000 35 H 2.804533 7.004057 4.398966 3.488095 0.000000 36 H 7.763949 9.350330 8.015662 5.249478 5.199870 37 H 9.099242 9.418117 9.050848 5.696327 6.829037 38 H 10.984225 10.354231 10.832755 7.057191 8.936681 39 H 9.376397 8.350364 9.752121 4.963157 8.037910 40 H 7.066468 7.169662 7.724026 2.689742 5.584947 41 H 3.358345 5.063909 5.009595 3.154518 4.414017 42 H 3.376745 6.939944 5.224856 6.904383 5.947381 43 H 2.129402 6.930839 3.786215 6.532395 4.530778 44 H 2.972311 5.153517 2.540635 3.533879 2.451022 45 H 4.130950 4.682953 3.704672 2.395962 3.255696 46 H 4.353307 7.438572 6.392982 2.552161 3.054041 47 H 4.500932 8.579356 6.691781 3.836280 2.508405 48 H 3.199533 7.594372 5.775823 3.651993 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263277 0.000000 38 H 4.685985 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844545 10.137710 7.346898 5.421256 42 H 10.993852 12.214020 13.900805 11.565350 9.465170 43 H 9.610831 11.099793 13.062902 11.484709 9.181651 44 H 5.522433 6.720098 8.685363 7.982257 5.776358 45 H 4.826729 5.504205 7.207139 6.317651 4.271420 46 H 5.799762 6.801711 8.358197 6.287648 3.971301 47 H 5.429577 6.936203 8.818141 7.500504 5.133968 48 H 6.718146 8.072200 9.856836 7.990656 5.625362 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715954 0.000000 45 H 4.478448 7.181601 6.118473 1.767023 0.000000 46 H 3.371165 6.436789 6.187901 4.651743 4.332317 47 H 4.719870 6.816330 6.074717 4.766472 4.906620 48 H 3.315581 5.103890 4.705187 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841361757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442830961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1098 588. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000305 0.000005844 0.000002286 2 9 0.000002973 0.000004444 0.000002044 3 9 -0.000002897 -0.000002566 -0.000001344 4 8 -0.000001218 -0.000001387 -0.000000582 5 7 0.000004854 -0.000001319 -0.000000079 6 7 0.000004825 -0.000003833 -0.000000785 7 7 0.000007484 -0.000003275 -0.000000425 8 7 -0.000001455 0.000001375 0.000000197 9 7 -0.000003718 -0.000007627 -0.000003417 10 6 0.000006462 -0.000004905 -0.000001206 11 6 0.000006702 -0.000000781 0.000000431 12 6 0.000003201 0.000000532 0.000000609 13 6 0.000000368 0.000000828 0.000000320 14 6 -0.000001220 0.000003210 0.000001250 15 6 -0.000004194 0.000003483 0.000000879 16 6 -0.000001111 0.000003368 0.000001030 17 6 -0.000000284 0.000004285 0.000001679 18 6 -0.000001223 0.000001703 0.000000693 19 6 -0.000003226 -0.000006024 -0.000002713 20 6 -0.000001654 -0.000000199 -0.000000247 21 6 -0.000000828 0.000000008 0.000000007 22 6 -0.000001343 -0.000001856 -0.000000909 23 6 -0.000002792 -0.000004021 -0.000001890 24 6 -0.000003546 -0.000004329 -0.000002100 25 6 -0.000002883 -0.000002462 -0.000001288 26 6 0.000000069 0.000000906 0.000000295 27 6 -0.000001393 -0.000000907 -0.000000483 28 6 -0.000001432 -0.000000841 -0.000000539 29 6 -0.000000156 0.000001026 0.000000389 30 6 0.000001362 0.000002754 0.000001280 31 6 0.000001568 0.000002544 0.000001170 32 1 0.000006802 -0.000006930 -0.000001917 33 1 0.000007103 0.000000837 0.000001171 34 1 -0.000001344 -0.000001192 -0.000000693 35 1 -0.000000097 0.000004868 0.000001922 36 1 0.000000177 0.000005046 0.000002024 37 1 0.000000203 0.000001733 0.000000681 38 1 -0.000000747 -0.000001658 -0.000000765 39 1 -0.000004562 -0.000006017 -0.000002878 40 1 -0.000003631 -0.000002598 -0.000001461 41 1 -0.000002400 -0.000002377 -0.000001198 42 1 -0.000000248 0.000000999 0.000000363 43 1 0.000002448 0.000004238 0.000001930 44 1 0.000004268 0.000002399 0.000001454 45 1 0.000003267 0.000000104 0.000000399 46 1 -0.000005261 0.000001805 0.000000090 47 1 -0.000005172 0.000005197 0.000001428 48 1 -0.000004406 0.000003567 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007627 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000048 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= 5.96D-11 DEPred=-1.94D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.14222142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24524 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84946 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93284 -0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79846 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70919 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 -0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.434385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103435 6.707366 2 9 0 -1.697007 11.031333 3.033308 3 9 0 2.321695 9.168303 -0.073669 4 8 0 1.177109 8.315093 4.493239 5 7 0 1.079488 11.286960 4.980480 6 7 0 2.365760 11.070367 5.323378 7 7 0 2.157511 13.025862 4.211451 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577535 4.015285 12.028150 10 6 0 2.968065 12.140470 4.841996 11 6 0 0.976232 12.449071 4.316282 12 6 0 0.046926 10.313925 5.241098 13 6 0 0.063434 9.133615 4.239871 14 6 0 -1.258350 8.319583 4.396129 15 6 0 -1.263068 7.089961 3.487268 16 6 0 -1.428186 7.895644 5.824562 17 6 0 -2.170575 7.374893 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820979 4.525281 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209761 6.269767 10.078399 22 6 0 0.686067 5.658928 10.933821 23 6 0 1.889903 5.153165 10.432327 24 6 0 2.181769 5.265502 9.070251 25 6 0 1.275995 5.876086 8.223174 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995450 28 6 0 1.318260 9.627102 0.694060 29 6 0 0.425111 10.532911 0.153627 30 6 0 -0.603145 11.000356 0.960304 31 6 0 -0.697122 10.542545 2.259201 32 1 0 4.028921 12.289721 4.956926 33 1 0 0.035997 12.825305 3.949058 34 1 0 0.990444 7.853045 5.328563 35 1 0 -2.085185 8.975595 4.125574 36 1 0 -2.727367 7.232360 8.982261 37 1 0 -1.128296 6.670788 10.482295 38 1 0 0.463888 5.576438 11.987647 39 1 0 3.111328 4.873579 8.683838 40 1 0 1.495430 5.957805 7.169226 41 1 0 1.937473 8.463537 2.382140 42 1 0 0.535754 10.864232 -0.867929 43 1 0 -1.327373 11.713801 0.596283 44 1 0 -0.907541 10.831620 5.209930 45 1 0 0.199402 9.921307 6.243553 46 1 0 -0.412924 6.452163 3.721839 47 1 0 -2.178821 6.518867 3.627763 48 1 0 -1.198166 7.387795 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382808 3.400845 5.619271 3.013125 0.000000 6 N 6.202787 4.663906 5.722578 3.113448 1.348698 7 N 7.487684 4.497052 5.768013 4.819952 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523888 9 N 9.328285 12.567932 13.213052 9.001404 10.430108 10 C 7.364977 5.124884 5.780599 4.238238 2.077108 11 C 6.296649 3.286672 5.643171 4.142636 1.342506 12 C 3.966910 2.903501 5.893537 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066479 5.789312 2.437398 3.822601 15 C 3.752931 3.991089 5.463542 2.909878 5.033096 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243972 9.474002 4.990191 5.952118 18 C 2.538353 6.275261 8.760102 4.096678 5.467543 19 C 8.171468 11.458177 12.306792 7.973112 9.426057 20 C 3.975386 7.547052 9.487650 4.770102 6.243078 21 C 4.688072 8.632365 10.856992 6.107437 7.267955 22 C 6.059509 9.846821 11.668583 6.984084 8.201939 23 C 6.748946 10.107634 11.255387 6.765991 8.246384 24 C 6.284004 9.205129 9.942973 5.590920 7.362011 25 C 4.971930 7.896203 8.987201 4.457684 6.311199 26 C 5.204318 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602775 29 C 7.741320 3.611699 2.347519 4.931171 4.929027 30 C 6.834378 2.344107 3.602805 4.781377 4.367518 31 C 5.531719 1.355701 4.055129 3.669497 3.334045 32 H 8.284692 6.170098 6.161554 4.913807 3.115324 33 H 6.208071 2.657111 5.897491 4.684045 2.125843 34 H 4.137658 4.753115 5.717188 0.972676 3.452661 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133294 10.547547 6.047194 6.851728 37 H 4.410330 8.650156 11.382811 6.624759 7.513543 38 H 6.752841 10.705397 12.721174 8.010934 9.060321 39 H 7.106807 9.641914 9.785811 5.757286 7.679498 40 H 4.915324 7.282730 7.965521 3.580369 5.776115 41 H 6.501102 4.497448 2.583664 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270603 2.557632 4.499343 5.745425 5.019597 44 H 3.696740 2.323968 6.411786 3.345492 2.051405 45 H 3.625285 3.890270 6.706596 2.568936 2.057890 46 H 4.223619 4.805387 5.409384 2.567834 5.214090 47 H 3.538189 4.576884 6.401152 3.903554 5.931368 48 H 4.648472 3.724715 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688514 0.000000 9 N 9.807984 12.012816 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864202 0.000000 11 C 2.201330 1.318749 5.760660 11.720428 2.083028 12 C 2.440485 3.587388 3.289174 9.909699 3.468227 13 C 3.197765 4.419905 2.953631 9.960095 4.223814 14 C 4.643359 5.818185 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133008 10.287456 6.726471 16 C 4.972331 6.463628 1.301575 8.865604 6.189588 17 C 6.464711 8.097741 2.300820 7.744351 7.717023 18 C 5.742072 7.617910 1.376355 6.843681 7.046252 19 C 8.883568 11.096320 6.464995 1.159436 9.994159 20 C 6.221876 8.289716 2.455755 5.377741 7.517193 21 C 7.231135 9.255803 3.729670 4.819526 8.484318 22 C 7.973840 10.081028 4.867851 3.501386 9.183040 23 C 7.832055 10.037444 5.070809 2.586411 9.013138 24 C 6.911540 9.155967 4.228662 3.501481 8.109352 25 C 6.047889 8.245623 2.849227 4.820530 7.316964 26 C 3.619717 4.165591 4.409663 11.309559 4.257386 27 C 3.999041 4.543959 5.166956 11.523268 4.468952 28 C 4.960933 4.962656 6.509669 12.847506 5.122914 29 C 5.548089 5.067736 7.178359 13.907606 5.570607 30 C 5.277851 4.721637 6.658255 13.739233 5.396382 31 C 4.364519 4.257590 5.336226 12.502407 4.760020 32 H 2.094568 2.144718 6.883997 10.893679 1.077452 33 H 3.224338 2.147066 6.088769 12.467184 3.140598 34 H 3.498955 5.419227 1.960036 8.142844 4.746550 35 H 5.062975 5.866218 3.314876 10.914292 6.005416 36 H 7.352392 8.954737 3.340584 7.705764 8.583080 37 H 7.627526 9.513516 4.076027 5.620161 8.860619 38 H 8.843804 10.900987 5.825753 3.483337 10.020865 39 H 7.088635 9.347285 4.861747 3.484027 8.221190 40 H 5.504809 7.690528 2.492039 5.631846 6.768308 41 H 3.953463 4.920326 4.918827 10.748128 4.542339 42 H 6.459388 5.753507 8.246826 14.915407 6.336258 43 H 6.033131 5.189929 7.413491 14.629178 6.054660 44 H 3.283956 3.899513 3.763502 10.633271 4.107162 45 H 2.619192 4.195461 2.695978 8.930534 3.815041 46 H 5.622617 7.075336 2.924494 9.531891 6.711384 47 H 6.651652 7.841266 3.442856 10.486660 7.717979 48 H 5.879074 6.795459 4.132713 11.228074 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892139 2.503747 1.499663 2.477768 17 C 7.053990 4.644567 4.772093 3.903874 4.682844 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730326 8.835641 8.880664 8.881278 9.192114 20 C 7.544536 5.242681 5.249535 4.912653 5.438130 21 C 8.531845 6.310355 6.508815 6.131026 6.724968 22 C 9.485887 7.381368 7.567700 7.321288 7.829313 23 C 9.564050 7.548435 7.584621 7.508221 7.869324 24 C 8.698115 6.686295 6.540811 6.558143 6.809204 25 C 7.652306 5.486146 5.286634 5.199986 5.509006 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024056 3.636016 2.525889 3.554997 3.567799 28 C 4.604453 4.771119 3.793533 4.696151 4.571908 29 C 4.615528 5.106206 4.334308 5.072641 5.081044 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703229 4.709219 5.898728 34 H 4.706206 2.637008 1.919494 2.478743 3.008485 35 H 4.633970 2.753437 2.157452 1.089591 2.153817 36 H 7.918464 5.584714 5.821821 4.936868 5.688532 37 H 8.708462 6.490280 6.815688 6.306890 7.008872 38 H 10.312391 8.254305 8.534746 8.253610 8.805088 39 H 9.001236 7.130244 6.869236 7.025203 7.145071 40 H 7.109528 4.979118 4.551647 4.566329 4.737922 41 H 4.533141 3.895093 2.722534 3.780233 3.653968 42 H 5.438913 6.153211 5.413663 6.115910 6.037269 43 H 4.436847 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071487 8.466738 7.874488 11.876153 8.738687 29 C 6.522989 8.911738 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782288 6.560240 11.425891 7.714578 32 H 7.059796 8.502707 7.734119 10.106531 8.040419 33 H 5.473839 7.181829 7.017164 11.439855 8.010377 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847724 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971500 9.579679 13.920242 10.585969 43 H 6.474827 8.685091 8.601756 13.554556 9.808967 44 H 3.044470 4.662454 4.599492 9.534989 5.743874 45 H 2.632092 3.930144 3.455482 7.854067 4.314698 46 H 2.745148 4.782148 4.140264 8.473058 5.014228 47 H 2.699054 4.526417 4.395800 9.382493 5.560956 48 H 3.427902 5.713562 5.374887 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053632 8.999000 7.884257 6.673727 27 C 8.706276 9.618473 9.368541 8.137980 7.045789 28 C 10.083272 10.999945 10.732042 9.483132 8.411865 29 C 10.820285 11.833697 11.693543 10.504172 9.355619 30 C 10.279732 11.387009 11.407197 10.315791 9.085075 31 C 8.923790 10.050471 10.126111 9.084361 7.825472 32 H 8.968599 9.532332 9.245856 8.346920 7.705951 33 H 8.977990 10.028284 10.214279 9.379850 8.252110 34 H 5.148613 6.027082 5.843525 4.702645 3.516914 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086424 8.704386 7.417408 6.422627 42 H 11.894831 12.899577 12.733648 11.524867 10.396043 43 H 10.990773 12.148256 12.253186 11.211725 9.951176 44 H 6.708159 7.877770 8.206338 7.444971 6.197160 45 H 5.311046 6.356362 6.568013 5.796251 4.630525 46 H 6.362421 7.338235 7.212563 6.061857 4.842141 47 H 6.749070 7.894654 8.044982 7.085643 5.785043 48 H 7.780549 8.868215 8.852698 7.736783 6.467244 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137113 5.136021 5.710451 6.256637 6.252319 33 H 3.395665 4.310110 4.740011 4.451042 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528702 9.938638 9.113830 37 H 8.326451 9.154174 10.513562 11.135998 10.473264 38 H 10.034365 10.646035 12.028422 12.830126 12.335304 39 H 8.099993 8.171440 9.468243 10.583397 10.535069 40 H 5.844685 6.096455 7.444656 8.443684 8.269343 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443717 4.433326 5.668798 6.124720 5.451711 46 H 3.360041 3.611567 4.716427 5.485157 5.324314 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715403 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390227 5.247607 0.000000 35 H 2.804533 7.004061 4.398959 3.488094 0.000000 36 H 7.763940 9.350275 8.015632 5.249465 5.199872 37 H 9.099215 9.418015 9.050793 5.696293 6.829032 38 H 10.984208 10.354162 10.832732 7.057167 8.936679 39 H 9.376430 8.350509 9.752218 4.963188 8.037913 40 H 7.066503 7.169798 7.724117 2.689792 5.584951 41 H 3.358345 5.063927 5.009577 3.154516 4.414017 42 H 3.376744 6.939969 5.224837 6.904383 5.947381 43 H 2.129402 6.930857 3.786201 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533884 2.451021 45 H 4.130951 4.682949 3.704675 2.395969 3.255694 46 H 4.353310 7.438583 6.392973 2.552151 3.054041 47 H 4.500931 8.579364 6.691772 3.836273 2.508405 48 H 3.199534 7.594383 5.775811 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263293 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844513 10.137680 7.346913 5.421281 42 H 10.993848 12.213993 13.900782 11.565369 9.465192 43 H 9.610823 11.099768 13.062887 11.484740 9.181682 44 H 5.522402 6.720052 8.685344 7.982330 5.776433 45 H 4.826689 5.504143 7.207111 6.317742 4.271522 46 H 5.799775 6.801715 8.358186 6.287584 3.971231 47 H 5.429606 6.936230 8.818148 7.500436 5.133893 48 H 6.718162 8.072205 9.856829 7.990607 5.625313 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371170 6.436794 6.187904 4.651742 4.332314 47 H 4.719872 6.816330 6.074716 4.766470 4.906618 48 H 3.315581 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841227943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442697129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000000 0.000018 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3556 3308. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000044 0.000005924 0.000002353 2 9 0.000002967 0.000004354 0.000002083 3 9 -0.000002890 -0.000002583 -0.000001338 4 8 -0.000001020 -0.000001389 -0.000000767 5 7 0.000004949 -0.000001345 0.000000211 6 7 0.000004650 -0.000003843 -0.000001150 7 7 0.000007853 -0.000003143 -0.000000298 8 7 -0.000001502 0.000001286 0.000000365 9 7 -0.000003697 -0.000007595 -0.000003413 10 6 0.000006407 -0.000004815 -0.000001145 11 6 0.000006581 -0.000001166 0.000000322 12 6 0.000003305 0.000000668 0.000000606 13 6 0.000000131 0.000000717 0.000000343 14 6 -0.000001157 0.000003324 0.000001085 15 6 -0.000004222 0.000003488 0.000000884 16 6 -0.000000818 0.000003227 0.000001291 17 6 -0.000000302 0.000004153 0.000001534 18 6 -0.000001029 0.000001891 0.000000544 19 6 -0.000003263 -0.000006041 -0.000002717 20 6 -0.000001626 -0.000000227 -0.000000272 21 6 -0.000000903 0.000000042 -0.000000125 22 6 -0.000001396 -0.000001890 -0.000000889 23 6 -0.000002645 -0.000004085 -0.000001915 24 6 -0.000003491 -0.000004301 -0.000002048 25 6 -0.000003036 -0.000002358 -0.000001304 26 6 0.000000194 0.000000796 0.000000406 27 6 -0.000001305 -0.000000957 -0.000000553 28 6 -0.000001443 -0.000000837 -0.000000432 29 6 -0.000000110 0.000000968 0.000000348 30 6 0.000001356 0.000002798 0.000001212 31 6 0.000001365 0.000002792 0.000001262 32 1 0.000006792 -0.000006933 -0.000001939 33 1 0.000007024 0.000000966 0.000001153 34 1 -0.000001406 -0.000001249 -0.000000584 35 1 -0.000000151 0.000004929 0.000001883 36 1 0.000000161 0.000005075 0.000001978 37 1 0.000000222 0.000001649 0.000000679 38 1 -0.000000762 -0.000001689 -0.000000717 39 1 -0.000004551 -0.000005980 -0.000002867 40 1 -0.000003610 -0.000002571 -0.000001411 41 1 -0.000002415 -0.000002382 -0.000001217 42 1 -0.000000258 0.000001007 0.000000356 43 1 0.000002464 0.000004226 0.000001946 44 1 0.000004151 0.000002454 0.000001409 45 1 0.000003226 0.000000067 0.000000413 46 1 -0.000005221 0.000001799 0.000000115 47 1 -0.000005193 0.000005187 0.000001435 48 1 -0.000004419 0.000003592 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007853 RMS 0.000002881 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 0.000000043 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= -3.59D-11 DEPred=-2.43D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.21818619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 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-0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.921245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103399 6.707354 2 9 0 -1.696998 11.031348 3.033324 3 9 0 2.321670 9.168296 -0.073683 4 8 0 1.177101 8.315076 4.493226 5 7 0 1.079511 11.286942 4.980478 6 7 0 2.365786 11.070330 5.323356 7 7 0 2.157545 13.025839 4.211452 8 7 0 -0.480711 7.326360 6.511799 9 7 0 3.577550 4.015342 12.028171 10 6 0 2.968097 12.140430 4.841978 11 6 0 0.976261 12.449060 4.316292 12 6 0 0.046941 10.313916 5.241100 13 6 0 0.063433 9.133609 4.239869 14 6 0 -1.258357 8.319588 4.396130 15 6 0 -1.263092 7.089972 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170592 7.374856 8.072478 18 6 0 -0.877311 7.027772 7.795507 19 6 0 2.820989 4.525324 11.312752 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209793 6.269718 10.078390 22 6 0 0.686040 5.658893 10.933817 23 6 0 1.889908 5.153193 10.432339 24 6 0 2.181802 5.265579 9.070273 25 6 0 1.276024 5.876150 8.223191 26 6 0 0.193139 9.629452 2.812231 27 6 0 1.221565 9.170868 1.995441 28 6 0 1.318243 9.627101 0.694053 29 6 0 0.425101 10.532920 0.153630 30 6 0 -0.603147 11.000371 0.960314 31 6 0 -0.697121 10.542556 2.259209 32 1 0 4.028957 12.289667 4.956895 33 1 0 0.036026 12.825310 3.949084 34 1 0 0.990440 7.853033 5.328554 35 1 0 -2.085188 8.975609 4.125583 36 1 0 -2.727389 7.232309 8.982242 37 1 0 -1.128355 6.670688 10.482276 38 1 0 0.463838 5.576363 11.987635 39 1 0 3.111387 4.873706 8.683871 40 1 0 1.495481 5.957906 7.169250 41 1 0 1.937455 8.463522 2.382124 42 1 0 0.535740 10.864245 -0.867926 43 1 0 -1.327370 11.713825 0.596300 44 1 0 -0.907520 10.831621 5.209938 45 1 0 0.199419 9.921294 6.243553 46 1 0 -0.412951 6.452166 3.721823 47 1 0 -2.178848 6.518884 3.627761 48 1 0 -1.198196 7.387811 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646711 4.215435 4.784839 0.000000 5 N 5.382846 3.400844 5.619267 3.013126 0.000000 6 N 6.202825 4.663901 5.722562 3.113441 1.348698 7 N 7.487723 4.497052 5.768011 4.819954 2.185708 8 N 2.551088 5.225522 7.390171 2.792944 4.523875 9 N 9.328286 12.567915 13.213064 9.001404 10.430070 10 C 7.365016 5.124880 5.780586 4.238234 2.077108 11 C 6.296686 3.286674 5.643175 4.142640 1.342506 12 C 3.966944 2.903499 5.893535 2.414941 1.442534 13 C 3.993462 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752910 3.991088 5.463540 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243981 9.474005 4.990201 5.952147 18 C 2.538354 6.275260 8.760107 4.096684 5.467547 19 C 8.171469 11.458162 12.306803 7.973113 9.426024 20 C 3.975387 7.547046 9.487657 4.770105 6.243069 21 C 4.688071 8.632373 10.857009 6.107456 7.267982 22 C 6.059508 9.846824 11.668601 6.984101 8.201951 23 C 6.748948 10.107622 11.255397 6.765992 8.246357 24 C 6.284007 9.205103 9.942972 5.590904 7.361948 25 C 4.971932 7.896179 8.987197 4.457666 6.311139 26 C 5.204327 2.363643 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741325 3.611699 2.347519 4.931170 4.929023 30 C 6.834387 2.344108 3.602805 4.781377 4.367514 31 C 5.531730 1.355701 4.055130 3.669497 3.334042 32 H 8.284731 6.170093 6.161534 4.913802 3.115324 33 H 6.208107 2.657120 5.897506 4.684053 2.125844 34 H 4.137667 4.753113 5.717189 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133304 10.547551 6.047205 6.851763 37 H 4.410328 8.650179 11.382838 6.624791 7.513605 38 H 6.752839 10.705407 12.721199 8.010958 9.060354 39 H 7.106810 9.641877 9.785801 5.757255 7.679403 40 H 4.915329 7.282693 7.965505 3.580324 5.776017 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888818 43 H 7.270612 2.557633 4.499343 5.745425 5.019594 44 H 3.696779 2.323965 6.411784 3.345492 2.051405 45 H 3.625324 3.890268 6.706595 2.568938 2.057891 46 H 4.223600 4.805384 5.409379 2.567832 5.214088 47 H 3.538154 4.576884 6.401151 3.903553 5.931368 48 H 4.648452 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688502 0.000000 9 N 9.807945 12.012768 7.606753 0.000000 10 C 1.318946 1.355915 6.152873 10.864156 0.000000 11 C 2.201330 1.318749 5.760649 11.720384 2.083028 12 C 2.440485 3.587388 3.289162 9.909671 3.468228 13 C 3.197759 4.419906 2.953626 9.960087 4.223811 14 C 4.643354 5.818186 2.463187 10.008027 5.714939 15 C 5.690628 6.889102 3.133022 10.287483 6.726466 16 C 4.972335 6.463633 1.301575 8.865605 6.189592 17 C 6.464744 8.097771 2.300819 7.744352 7.717056 18 C 5.742080 7.617914 1.376355 6.843682 7.046260 19 C 8.883534 11.096278 6.464996 1.159436 9.994119 20 C 6.221871 8.289707 2.455756 5.377742 7.517185 21 C 7.231171 9.255832 3.729674 4.819526 8.484354 22 C 7.973862 10.081043 4.867854 3.501386 9.183062 23 C 7.832029 10.037411 5.070811 2.586411 9.013108 24 C 6.911466 9.155892 4.228662 3.501481 8.109273 25 C 6.047821 8.245556 2.849226 4.820530 7.316893 26 C 3.619706 4.165591 4.409661 11.309555 4.257378 27 C 3.999026 4.543959 5.166956 11.523272 4.468942 28 C 4.960917 4.962655 6.509670 12.847511 5.122901 29 C 5.548075 5.067734 7.178359 13.907606 5.570595 30 C 5.277840 4.721635 6.658253 13.739226 5.396372 31 C 4.364509 4.257589 5.336222 12.502398 4.760012 32 H 2.094568 2.144718 6.883985 10.893630 1.077452 33 H 3.224338 2.147066 6.088759 12.467141 3.140598 34 H 3.498943 5.419222 1.960035 8.142843 4.746542 35 H 5.062972 5.866219 3.314875 10.914292 6.005415 36 H 7.352434 8.954776 3.340584 7.705766 8.583123 37 H 7.627603 9.513586 4.076032 5.620160 8.860698 38 H 8.843850 10.901025 5.825757 3.483337 10.020913 39 H 7.088521 9.347171 4.861746 3.484027 8.221068 40 H 5.504692 7.690421 2.492036 5.631846 6.768190 41 H 3.953449 4.920327 4.918829 10.748137 4.542329 42 H 6.459373 5.753504 8.246826 14.915408 6.336245 43 H 6.033120 5.189926 7.413488 14.629169 6.054651 44 H 3.283957 3.899512 3.763491 10.633241 4.107162 45 H 2.619196 4.195461 2.695963 8.930501 3.815043 46 H 5.622609 7.075335 2.924512 9.531927 6.711377 47 H 6.651646 7.841267 3.442871 10.486693 7.717975 48 H 5.879066 6.795459 4.132725 11.228104 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054017 4.644591 4.772103 3.903873 4.682833 18 C 6.703061 4.263564 4.238173 3.656467 4.325930 19 C 10.730287 8.835615 8.880658 8.881282 9.192140 20 C 7.544526 5.242673 5.249534 4.912656 5.438142 21 C 8.531868 6.310374 6.508829 6.131031 6.724971 22 C 9.485897 7.381376 7.567710 7.321293 7.829323 23 C 9.564019 7.548413 7.584616 7.508225 7.869347 24 C 8.698049 6.686247 6.540791 6.558146 6.809238 25 C 7.652246 5.486099 5.286613 5.199988 5.509038 26 C 3.290238 2.527701 1.516850 2.516212 3.004203 27 C 4.024060 3.636015 2.525889 3.554996 3.567797 28 C 4.604456 4.771117 3.793533 4.696151 4.571906 29 C 4.615531 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635636 7.563229 33 H 1.077241 2.824275 3.703237 4.709226 5.898737 34 H 4.706202 2.637003 1.919493 2.478745 3.008492 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918497 5.584743 5.821833 4.936867 5.688518 37 H 8.708522 6.490328 6.815716 6.306897 7.008865 38 H 10.312421 8.254328 8.534764 8.253616 8.805092 39 H 9.001138 7.130174 6.869203 7.025204 7.145114 40 H 7.109433 4.979041 4.551607 4.566329 4.737968 41 H 4.533146 3.895092 2.722534 3.780232 3.653966 42 H 5.438916 6.153209 5.413662 6.115909 6.037267 43 H 4.436848 5.042087 4.676263 5.095519 5.453605 44 H 2.638815 1.086272 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257514 6.734458 27 C 4.827999 7.187681 6.529847 10.533353 7.362483 28 C 6.071488 8.466742 7.874491 11.876158 8.738691 29 C 6.522990 8.911742 8.507681 12.897965 9.517530 30 C 5.829318 8.135362 7.910536 12.681637 9.046930 31 C 4.500261 6.782295 6.560241 11.425884 7.714577 32 H 7.059800 8.502742 7.734127 10.106490 8.040414 33 H 5.473845 7.181852 7.017165 11.439817 8.010365 34 H 2.469335 4.213063 3.202407 7.087679 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800314 6.919762 42 H 7.580172 9.971504 9.579682 13.920244 10.585972 43 H 6.474828 8.685097 8.601757 13.554548 9.808965 44 H 3.044476 4.662478 4.599494 9.534962 5.743865 45 H 2.632097 3.930173 3.455485 7.854037 4.314687 46 H 2.745149 4.782140 4.140272 8.473093 5.014247 47 H 2.699051 4.526396 4.395801 9.382523 5.560969 48 H 3.427901 5.713552 5.374892 10.150501 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053643 8.998998 7.884241 6.673710 27 C 8.706292 9.618488 9.368545 8.137971 7.045779 28 C 10.083288 10.999960 10.732048 9.483125 8.411856 29 C 10.820299 11.833709 11.693545 10.504161 9.355608 30 C 10.279744 11.387017 11.407194 10.315775 9.085060 31 C 8.923801 10.050479 10.126105 9.084342 7.825454 32 H 8.968640 9.532359 9.245825 8.346836 7.705877 33 H 8.978008 10.028288 10.214248 9.379790 8.252055 34 H 5.148631 6.027096 5.843526 4.702629 3.516895 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086442 8.704395 7.417403 6.422620 42 H 11.894845 12.899590 12.733651 11.524859 10.396034 43 H 10.990783 12.148262 12.253180 11.211707 9.951159 44 H 6.708175 7.877775 8.206316 7.444925 6.197116 45 H 5.311068 6.356370 6.567988 5.796194 4.630468 46 H 6.362430 7.338251 7.212594 6.061901 4.842184 47 H 6.749065 7.894658 8.045009 7.085688 5.785086 48 H 7.780554 8.868226 8.852722 7.736817 6.467274 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137103 5.136006 5.710433 6.256620 6.252306 33 H 3.395677 4.310124 4.740026 4.451056 3.559732 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234972 8.256369 9.528706 9.938643 9.113837 37 H 8.326478 9.154201 10.513588 11.136023 10.473288 38 H 10.034383 10.646058 12.028444 12.830146 12.335320 39 H 8.099966 8.171421 9.468226 10.583376 10.535042 40 H 5.844653 6.096429 7.444634 8.443660 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715393 0.000000 33 H 2.933283 4.152841 0.000000 34 H 4.416138 5.390217 5.247607 0.000000 35 H 2.804533 7.004058 4.398966 3.488095 0.000000 36 H 7.763948 9.350321 8.015660 5.249476 5.199870 37 H 9.099239 9.418101 9.050844 5.696322 6.829037 38 H 10.984223 10.354218 10.832754 7.057188 8.936681 39 H 9.376399 8.350375 9.752131 4.963160 8.037910 40 H 7.066472 7.169673 7.724035 2.689746 5.584947 41 H 3.358345 5.063912 5.009590 3.154517 4.414017 42 H 3.376745 6.939951 5.224851 6.904383 5.947381 43 H 2.129402 6.930845 3.786213 6.532395 4.530778 44 H 2.972310 5.153517 2.540636 3.533880 2.451022 45 H 4.130950 4.682952 3.704673 2.395963 3.255695 46 H 4.353307 7.438573 6.392980 2.552160 3.054041 47 H 4.500932 8.579357 6.691781 3.836279 2.508405 48 H 3.199533 7.594375 5.775821 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844541 10.137705 7.346897 5.421257 42 H 10.993852 12.214017 13.900802 11.565350 9.465171 43 H 9.610830 11.099791 13.062900 11.484711 9.181654 44 H 5.522431 6.720095 8.685363 7.982266 5.776367 45 H 4.826724 5.504198 7.207136 6.317661 4.271432 46 H 5.799764 6.801712 8.358196 6.287640 3.971292 47 H 5.429580 6.936206 8.818141 7.500496 5.133959 48 H 6.718148 8.072201 9.856835 7.990650 5.625355 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181601 6.118473 1.767023 0.000000 46 H 3.371165 6.436789 6.187901 4.651743 4.332317 47 H 4.719871 6.816330 6.074717 4.766472 4.906619 48 H 3.315582 5.103890 4.705187 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841530216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442999424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 -0.000016 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2368 627. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000185 0.000005882 0.000002285 2 9 0.000002970 0.000004451 0.000002045 3 9 -0.000002897 -0.000002567 -0.000001344 4 8 -0.000001208 -0.000001400 -0.000000587 5 7 0.000004891 -0.000001251 -0.000000121 6 7 0.000004866 -0.000003855 -0.000000756 7 7 0.000007412 -0.000003251 -0.000000437 8 7 -0.000001490 0.000001338 0.000000381 9 7 -0.000003689 -0.000007650 -0.000003389 10 6 0.000006462 -0.000004976 -0.000001188 11 6 0.000006657 -0.000000779 0.000000418 12 6 0.000003181 0.000000516 0.000000610 13 6 0.000000384 0.000000853 0.000000324 14 6 -0.000001200 0.000003217 0.000001189 15 6 -0.000004186 0.000003465 0.000000868 16 6 -0.000001034 0.000003319 0.000001091 17 6 -0.000000142 0.000004240 0.000001668 18 6 -0.000001177 0.000001706 0.000000604 19 6 -0.000003254 -0.000006002 -0.000002741 20 6 -0.000001684 -0.000000176 -0.000000289 21 6 -0.000000801 0.000000013 -0.000000076 22 6 -0.000001369 -0.000001843 -0.000000891 23 6 -0.000002795 -0.000004021 -0.000001881 24 6 -0.000003552 -0.000004317 -0.000002145 25 6 -0.000002957 -0.000002435 -0.000001257 26 6 0.000000072 0.000000909 0.000000293 27 6 -0.000001385 -0.000000905 -0.000000492 28 6 -0.000001470 -0.000000814 -0.000000535 29 6 -0.000000137 0.000001008 0.000000395 30 6 0.000001388 0.000002745 0.000001262 31 6 0.000001560 0.000002548 0.000001167 32 1 0.000006822 -0.000006924 -0.000001916 33 1 0.000007133 0.000000832 0.000001183 34 1 -0.000001349 -0.000001194 -0.000000682 35 1 -0.000000125 0.000004887 0.000001919 36 1 0.000000169 0.000005054 0.000002020 37 1 0.000000201 0.000001725 0.000000690 38 1 -0.000000742 -0.000001664 -0.000000765 39 1 -0.000004554 -0.000006020 -0.000002874 40 1 -0.000003623 -0.000002607 -0.000001433 41 1 -0.000002402 -0.000002378 -0.000001200 42 1 -0.000000254 0.000000998 0.000000374 43 1 0.000002443 0.000004241 0.000001930 44 1 0.000004267 0.000002392 0.000001451 45 1 0.000003270 0.000000104 0.000000402 46 1 -0.000005265 0.000001813 0.000000094 47 1 -0.000005181 0.000005195 0.000001432 48 1 -0.000004409 0.000003573 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007650 RMS 0.000002882 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 0.000000045 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= 1.00D-11 DEPred=-1.92D-11 R=-5.21D-01 Trust test=-5.21D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.60756023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.127391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103437 6.707366 2 9 0 -1.697008 11.031332 3.033307 3 9 0 2.321696 9.168304 -0.073668 4 8 0 1.177109 8.315094 4.493239 5 7 0 1.079487 11.286961 4.980480 6 7 0 2.365759 11.070369 5.323378 7 7 0 2.157508 13.025864 4.211451 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577534 4.015283 12.028150 10 6 0 2.968063 12.140471 4.841996 11 6 0 0.976230 12.449072 4.316282 12 6 0 0.046925 10.313925 5.241098 13 6 0 0.063435 9.133615 4.239871 14 6 0 -1.258349 8.319582 4.396129 15 6 0 -1.263067 7.089960 3.487268 16 6 0 -1.428185 7.895644 5.824562 17 6 0 -2.170574 7.374895 8.072491 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820978 4.525279 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209760 6.269770 10.078400 22 6 0 0.686068 5.658931 10.933822 23 6 0 1.889902 5.153163 10.432327 24 6 0 2.181767 5.265497 9.070250 25 6 0 1.275994 5.876083 8.223174 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995450 28 6 0 1.318260 9.627103 0.694060 29 6 0 0.425112 10.532911 0.153627 30 6 0 -0.603145 11.000355 0.960304 31 6 0 -0.697122 10.542545 2.259200 32 1 0 4.028920 12.289723 4.956926 33 1 0 0.035995 12.825305 3.949058 34 1 0 0.990445 7.853045 5.328563 35 1 0 -2.085185 8.975594 4.125574 36 1 0 -2.727366 7.232363 8.982262 37 1 0 -1.128293 6.670794 10.482296 38 1 0 0.463890 5.576443 11.987647 39 1 0 3.111325 4.873572 8.683836 40 1 0 1.495427 5.957799 7.169225 41 1 0 1.937474 8.463538 2.382140 42 1 0 0.535754 10.864232 -0.867929 43 1 0 -1.327373 11.713800 0.596283 44 1 0 -0.907541 10.831619 5.209929 45 1 0 0.199402 9.921307 6.243553 46 1 0 -0.412923 6.452162 3.721840 47 1 0 -2.178819 6.518866 3.627763 48 1 0 -1.198164 7.387794 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850250 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382806 3.400845 5.619270 3.013125 0.000000 6 N 6.202785 4.663906 5.722577 3.113448 1.348698 7 N 7.487681 4.497052 5.768013 4.819952 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523889 9 N 9.328285 12.567932 13.213052 9.001405 10.430110 10 C 7.364975 5.124883 5.780599 4.238238 2.077108 11 C 6.296646 3.286672 5.643171 4.142636 1.342506 12 C 3.966908 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066479 5.789313 2.437398 3.822601 15 C 3.752932 3.991089 5.463543 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243971 9.474002 4.990191 5.952117 18 C 2.538353 6.275261 8.760102 4.096678 5.467542 19 C 8.171468 11.458178 12.306793 7.973113 9.426059 20 C 3.975386 7.547052 9.487650 4.770101 6.243078 21 C 4.688072 8.632364 10.856991 6.107436 7.267953 22 C 6.059508 9.846821 11.668582 6.984084 8.201937 23 C 6.748946 10.107635 11.255387 6.765991 8.246386 24 C 6.284004 9.205130 9.942974 5.590922 7.362015 25 C 4.971929 7.896204 8.987202 4.457686 6.311203 26 C 5.204317 2.363644 3.615496 2.349790 2.869536 27 C 6.352250 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929027 30 C 6.834378 2.344107 3.602805 4.781377 4.367518 31 C 5.531718 1.355701 4.055129 3.669497 3.334045 32 H 8.284690 6.170097 6.161554 4.913808 3.115324 33 H 6.208068 2.657111 5.897492 4.684045 2.125843 34 H 4.137657 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133292 10.547547 6.047193 6.851726 37 H 4.410330 8.650154 11.382810 6.624757 7.513539 38 H 6.752841 10.705396 12.721173 8.010933 9.060319 39 H 7.106807 9.641916 9.785812 5.757288 7.679503 40 H 4.915324 7.282732 7.965523 3.580372 5.776121 41 H 6.501102 4.497448 2.583664 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270602 2.557632 4.499343 5.745425 5.019597 44 H 3.696738 2.323968 6.411786 3.345491 2.051406 45 H 3.625283 3.890270 6.706596 2.568936 2.057890 46 H 4.223619 4.805387 5.409385 2.567834 5.214090 47 H 3.538190 4.576884 6.401153 3.903554 5.931368 48 H 4.648473 3.724715 4.678646 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688514 0.000000 9 N 9.807987 12.012819 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864205 0.000000 11 C 2.201330 1.318749 5.760661 11.720430 2.083028 12 C 2.440485 3.587388 3.289174 9.909700 3.468227 13 C 3.197765 4.419905 2.953631 9.960095 4.223814 14 C 4.643359 5.818185 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133008 10.287455 6.726471 16 C 4.972331 6.463628 1.301575 8.865604 6.189588 17 C 6.464710 8.097739 2.300820 7.744351 7.717021 18 C 5.742072 7.617909 1.376355 6.843680 7.046252 19 C 8.883571 11.096322 6.464994 1.159436 9.994161 20 C 6.221877 8.289717 2.455755 5.377741 7.517193 21 C 7.231133 9.255801 3.729670 4.819526 8.484316 22 C 7.973839 10.081027 4.867851 3.501386 9.183039 23 C 7.832057 10.037446 5.070809 2.586411 9.013140 24 C 6.911544 9.155971 4.228662 3.501481 8.109357 25 C 6.047893 8.245626 2.849227 4.820530 7.316968 26 C 3.619716 4.165591 4.409664 11.309560 4.257385 27 C 3.999040 4.543959 5.166956 11.523269 4.468952 28 C 4.960932 4.962656 6.509669 12.847506 5.122913 29 C 5.548089 5.067736 7.178360 13.907607 5.570606 30 C 5.277851 4.721637 6.658255 13.739233 5.396381 31 C 4.364518 4.257590 5.336226 12.502408 4.760019 32 H 2.094568 2.144718 6.883998 10.893682 1.077452 33 H 3.224338 2.147066 6.088769 12.467186 3.140598 34 H 3.498955 5.419228 1.960036 8.142844 4.746551 35 H 5.062975 5.866218 3.314876 10.914293 6.005416 36 H 7.352390 8.954735 3.340584 7.705764 8.583078 37 H 7.627522 9.513511 4.076027 5.620161 8.860614 38 H 8.843801 10.900984 5.825753 3.483337 10.020863 39 H 7.088642 9.347292 4.861747 3.484027 8.221197 40 H 5.504816 7.690534 2.492039 5.631846 6.768315 41 H 3.953463 4.920326 4.918827 10.748129 4.542338 42 H 6.459387 5.753507 8.246826 14.915407 6.336257 43 H 6.033130 5.189928 7.413491 14.629179 6.054660 44 H 3.283956 3.899513 3.763502 10.633272 4.107162 45 H 2.619192 4.195461 2.695979 8.930535 3.815041 46 H 5.622617 7.075337 2.924493 9.531889 6.711384 47 H 6.651652 7.841266 3.442856 10.486659 7.717979 48 H 5.879074 6.795459 4.132712 11.228073 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053988 4.644565 4.772093 3.903874 4.682844 18 C 6.703058 4.263560 4.238170 3.656465 4.325926 19 C 10.730328 8.835642 8.880665 8.881277 9.192113 20 C 7.544537 5.242681 5.249535 4.912653 5.438129 21 C 8.531842 6.310353 6.508814 6.131025 6.724968 22 C 9.485886 7.381367 7.567699 7.321288 7.829313 23 C 9.564051 7.548435 7.584621 7.508221 7.869323 24 C 8.698119 6.686297 6.540812 6.558143 6.809202 25 C 7.652309 5.486148 5.286635 5.199986 5.509005 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024056 3.636015 2.525889 3.554997 3.567800 28 C 4.604453 4.771119 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563236 33 H 1.077240 2.824274 3.703229 4.709219 5.898728 34 H 4.706206 2.637008 1.919494 2.478743 3.008485 35 H 4.633970 2.753437 2.157452 1.089591 2.153817 36 H 7.918461 5.584712 5.821820 4.936868 5.688533 37 H 8.708458 6.490277 6.815686 6.306889 7.008872 38 H 10.312389 8.254303 8.534745 8.253610 8.805088 39 H 9.001242 7.130248 6.869238 7.025203 7.145069 40 H 7.109533 4.979122 4.551650 4.566329 4.737920 41 H 4.533141 3.895093 2.722534 3.780233 3.653969 42 H 5.438913 6.153211 5.413663 6.115910 6.037269 43 H 4.436847 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071487 8.466738 7.874488 11.876153 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560240 11.425892 7.714578 32 H 7.059796 8.502706 7.734119 10.106534 8.040420 33 H 5.473838 7.181826 7.017163 11.439856 8.010377 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971499 9.579679 13.920242 10.585969 43 H 6.474827 8.685090 8.601756 13.554557 9.808967 44 H 3.044470 4.662452 4.599491 9.534990 5.743874 45 H 2.632092 3.930142 3.455481 7.854068 4.314698 46 H 2.745148 4.782148 4.140263 8.473056 5.014227 47 H 2.699054 4.526418 4.395800 9.382492 5.560956 48 H 3.427902 5.713562 5.374887 10.150473 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884258 6.673728 27 C 8.706275 9.618473 9.368541 8.137981 7.045790 28 C 10.083271 10.999944 10.732043 9.483133 8.411866 29 C 10.820284 11.833697 11.693544 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315792 9.085076 31 C 8.923789 10.050470 10.126111 9.084362 7.825473 32 H 8.968597 9.532331 9.245858 8.346925 7.705956 33 H 8.977988 10.028282 10.214280 9.379853 8.252112 34 H 5.148612 6.027081 5.843526 4.702646 3.516915 35 H 6.802562 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704387 7.417409 6.422628 42 H 11.894830 12.899576 12.733648 11.524869 10.396044 43 H 10.990772 12.148255 12.253187 11.211726 9.951177 44 H 6.708157 7.877769 8.206338 7.444973 6.197162 45 H 5.311044 6.356360 6.568014 5.796253 4.630528 46 H 6.362421 7.338234 7.212561 6.061855 4.842139 47 H 6.749071 7.894654 8.044981 7.085641 5.785041 48 H 7.780548 8.868215 8.852697 7.736782 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136021 5.710450 6.256636 6.252318 33 H 3.395665 4.310110 4.740012 4.451042 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938637 9.113830 37 H 8.326449 9.154172 10.513560 11.135997 10.473262 38 H 10.034364 10.646034 12.028421 12.830125 12.335303 39 H 8.099995 8.171442 9.468245 10.583399 10.535071 40 H 5.844687 6.096458 7.444658 8.443686 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443717 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611567 4.716428 5.485157 5.324315 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664137 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715402 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390228 5.247607 0.000000 35 H 2.804533 7.004061 4.398959 3.488094 0.000000 36 H 7.763939 9.350273 8.015629 5.249464 5.199872 37 H 9.099213 9.418010 9.050789 5.696292 6.829031 38 H 10.984207 10.354159 10.832730 7.057166 8.936678 39 H 9.376432 8.350517 9.752223 4.963190 8.037914 40 H 7.066506 7.169805 7.724122 2.689795 5.584951 41 H 3.358345 5.063926 5.009577 3.154516 4.414017 42 H 3.376744 6.939968 5.224837 6.904383 5.947381 43 H 2.129402 6.930857 3.786201 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533884 2.451021 45 H 4.130951 4.682949 3.704675 2.395969 3.255695 46 H 4.353311 7.438583 6.392973 2.552150 3.054041 47 H 4.500931 8.579364 6.691772 3.836272 2.508405 48 H 3.199535 7.594383 5.775811 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844512 10.137679 7.346915 5.421283 42 H 10.993847 12.213991 13.900781 11.565370 9.465194 43 H 9.610822 11.099766 13.062886 11.484742 9.181684 44 H 5.522400 6.720049 8.685342 7.982333 5.776436 45 H 4.826688 5.504140 7.207109 6.317746 4.271527 46 H 5.799776 6.801715 8.358185 6.287581 3.971228 47 H 5.429607 6.936232 8.818148 7.500433 5.133890 48 H 6.718162 8.072206 9.856828 7.990605 5.625311 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436795 6.187904 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103892 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841415803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442884983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2880 2710. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 0.000005904 0.000002356 2 9 0.000002976 0.000004352 0.000002081 3 9 -0.000002888 -0.000002584 -0.000001339 4 8 -0.000001022 -0.000001392 -0.000000764 5 7 0.000004904 -0.000001393 0.000000234 6 7 0.000004623 -0.000003822 -0.000001169 7 7 0.000007921 -0.000003152 -0.000000310 8 7 -0.000001516 0.000001320 0.000000273 9 7 -0.000003709 -0.000007587 -0.000003425 10 6 0.000006402 -0.000004758 -0.000001153 11 6 0.000006612 -0.000001187 0.000000357 12 6 0.000003317 0.000000682 0.000000604 13 6 0.000000102 0.000000720 0.000000342 14 6 -0.000001161 0.000003325 0.000001099 15 6 -0.000004218 0.000003489 0.000000885 16 6 -0.000000816 0.000003246 0.000001247 17 6 -0.000000360 0.000004165 0.000001568 18 6 -0.000001053 0.000001892 0.000000572 19 6 -0.000003257 -0.000006044 -0.000002712 20 6 -0.000001617 -0.000000242 -0.000000252 21 6 -0.000000903 0.000000035 -0.000000088 22 6 -0.000001391 -0.000001896 -0.000000887 23 6 -0.000002643 -0.000004085 -0.000001916 24 6 -0.000003482 -0.000004310 -0.000002032 25 6 -0.000003013 -0.000002366 -0.000001308 26 6 0.000000189 0.000000796 0.000000405 27 6 -0.000001317 -0.000000956 -0.000000539 28 6 -0.000001430 -0.000000845 -0.000000447 29 6 -0.000000114 0.000000974 0.000000349 30 6 0.000001342 0.000002800 0.000001229 31 6 0.000001370 0.000002781 0.000001257 32 1 0.000006776 -0.000006938 -0.000001941 33 1 0.000007008 0.000000972 0.000001145 34 1 -0.000001398 -0.000001253 -0.000000586 35 1 -0.000000139 0.000004919 0.000001888 36 1 0.000000160 0.000005074 0.000001979 37 1 0.000000222 0.000001650 0.000000678 38 1 -0.000000761 -0.000001688 -0.000000722 39 1 -0.000004554 -0.000005977 -0.000002865 40 1 -0.000003608 -0.000002567 -0.000001427 41 1 -0.000002413 -0.000002384 -0.000001216 42 1 -0.000000257 0.000001009 0.000000350 43 1 0.000002467 0.000004226 0.000001945 44 1 0.000004163 0.000002451 0.000001412 45 1 0.000003224 0.000000069 0.000000411 46 1 -0.000005223 0.000001798 0.000000111 47 1 -0.000005191 0.000005189 0.000001435 48 1 -0.000004419 0.000003592 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007921 RMS 0.000002881 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 0.000000047 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -1.91D-11 DEPred=-2.13D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.57701440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 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0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.046834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103400 6.707354 2 9 0 -1.696998 11.031348 3.033323 3 9 0 2.321671 9.168295 -0.073682 4 8 0 1.177101 8.315077 4.493227 5 7 0 1.079511 11.286942 4.980478 6 7 0 2.365784 11.070331 5.323359 7 7 0 2.157546 13.025839 4.211452 8 7 0 -0.480711 7.326360 6.511799 9 7 0 3.577551 4.015340 12.028170 10 6 0 2.968096 12.140431 4.841980 11 6 0 0.976261 12.449060 4.316291 12 6 0 0.046940 10.313917 5.241100 13 6 0 0.063432 9.133609 4.239869 14 6 0 -1.258357 8.319589 4.396130 15 6 0 -1.263092 7.089972 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170592 7.374857 8.072478 18 6 0 -0.877311 7.027772 7.795507 19 6 0 2.820990 4.525323 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209792 6.269719 10.078391 22 6 0 0.686041 5.658893 10.933817 23 6 0 1.889909 5.153192 10.432338 24 6 0 2.181802 5.265578 9.070272 25 6 0 1.276023 5.876149 8.223190 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221565 9.170868 1.995442 28 6 0 1.318244 9.627100 0.694054 29 6 0 0.425101 10.532919 0.153629 30 6 0 -0.603147 11.000370 0.960313 31 6 0 -0.697121 10.542555 2.259209 32 1 0 4.028956 12.289668 4.956899 33 1 0 0.036027 12.825310 3.949081 34 1 0 0.990440 7.853034 5.328554 35 1 0 -2.085189 8.975609 4.125583 36 1 0 -2.727389 7.232311 8.982243 37 1 0 -1.128353 6.670689 10.482277 38 1 0 0.463839 5.576365 11.987635 39 1 0 3.111386 4.873704 8.683869 40 1 0 1.495480 5.957904 7.169249 41 1 0 1.937456 8.463523 2.382125 42 1 0 0.535741 10.864244 -0.867926 43 1 0 -1.327371 11.713824 0.596299 44 1 0 -0.907521 10.831622 5.209937 45 1 0 0.199417 9.921295 6.243553 46 1 0 -0.412950 6.452166 3.721823 47 1 0 -2.178847 6.518884 3.627761 48 1 0 -1.198195 7.387811 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382845 3.400845 5.619267 3.013125 0.000000 6 N 6.202823 4.663902 5.722564 3.113441 1.348698 7 N 7.487722 4.497054 5.768011 4.819953 2.185708 8 N 2.551088 5.225522 7.390171 2.792944 4.523876 9 N 9.328286 12.567915 13.213062 9.001403 10.430070 10 C 7.365015 5.124882 5.780588 4.238234 2.077108 11 C 6.296686 3.286675 5.643173 4.142639 1.342506 12 C 3.966943 2.903499 5.893535 2.414941 1.442534 13 C 3.993462 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752910 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301391 17 C 1.711817 6.243981 9.474005 4.990200 5.952146 18 C 2.538354 6.275261 8.760106 4.096683 5.467547 19 C 8.171469 11.458163 12.306802 7.973112 9.426024 20 C 3.975387 7.547046 9.487656 4.770105 6.243069 21 C 4.688071 8.632373 10.857009 6.107456 7.267981 22 C 6.059508 9.846824 11.668600 6.984100 8.201951 23 C 6.748948 10.107622 11.255396 6.765992 8.246357 24 C 6.284007 9.205104 9.942971 5.590904 7.361949 25 C 4.971932 7.896180 8.987196 4.457666 6.311140 26 C 5.204327 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741325 3.611699 2.347519 4.931170 4.929024 30 C 6.834387 2.344108 3.602805 4.781377 4.367515 31 C 5.531730 1.355701 4.055130 3.669497 3.334043 32 H 8.284729 6.170095 6.161537 4.913801 3.115324 33 H 6.208108 2.657121 5.897503 4.684052 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133304 10.547550 6.047205 6.851762 37 H 4.410328 8.650180 11.382837 6.624790 7.513604 38 H 6.752839 10.705408 12.721198 8.010957 9.060353 39 H 7.106810 9.641878 9.785800 5.757256 7.679404 40 H 4.915329 7.282694 7.965504 3.580324 5.776019 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888819 43 H 7.270612 2.557633 4.499343 5.745425 5.019595 44 H 3.696779 2.323965 6.411784 3.345493 2.051405 45 H 3.625323 3.890268 6.706596 2.568938 2.057891 46 H 4.223601 4.805384 5.409378 2.567832 5.214088 47 H 3.538155 4.576884 6.401151 3.903553 5.931368 48 H 4.648453 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688502 0.000000 9 N 9.807944 12.012767 7.606753 0.000000 10 C 1.318946 1.355915 6.152873 10.864155 0.000000 11 C 2.201330 1.318749 5.760649 11.720384 2.083028 12 C 2.440485 3.587388 3.289162 9.909672 3.468228 13 C 3.197760 4.419906 2.953626 9.960087 4.223812 14 C 4.643354 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133021 10.287482 6.726466 16 C 4.972334 6.463633 1.301575 8.865605 6.189591 17 C 6.464742 8.097771 2.300819 7.744352 7.717054 18 C 5.742079 7.617914 1.376355 6.843682 7.046258 19 C 8.883533 11.096278 6.464996 1.159436 9.994118 20 C 6.221869 8.289706 2.455756 5.377742 7.517184 21 C 7.231169 9.255831 3.729674 4.819526 8.484352 22 C 7.973860 10.081042 4.867854 3.501386 9.183060 23 C 7.832028 10.037411 5.070811 2.586411 9.013107 24 C 6.911467 9.155893 4.228662 3.501481 8.109273 25 C 6.047821 8.245556 2.849226 4.820530 7.316893 26 C 3.619707 4.165591 4.409661 11.309555 4.257380 27 C 3.999028 4.543958 5.166956 11.523271 4.468943 28 C 4.960919 4.962655 6.509670 12.847510 5.122903 29 C 5.548078 5.067735 7.178359 13.907606 5.570597 30 C 5.277842 4.721637 6.658253 13.739226 5.396374 31 C 4.364511 4.257590 5.336222 12.502398 4.760014 32 H 2.094568 2.144718 6.883984 10.893628 1.077452 33 H 3.224338 2.147066 6.088760 12.467142 3.140598 34 H 3.498943 5.419222 1.960035 8.142843 4.746541 35 H 5.062972 5.866219 3.314875 10.914292 6.005415 36 H 7.352431 8.954775 3.340584 7.705766 8.583121 37 H 7.627600 9.513585 4.076032 5.620160 8.860695 38 H 8.843848 10.901024 5.825757 3.483337 10.020911 39 H 7.088522 9.347172 4.861746 3.484027 8.221068 40 H 5.504693 7.690422 2.492036 5.631846 6.768191 41 H 3.953451 4.920326 4.918828 10.748136 4.542330 42 H 6.459376 5.753505 8.246826 14.915408 6.336248 43 H 6.033123 5.189928 7.413488 14.629169 6.054654 44 H 3.283957 3.899512 3.763492 10.633243 4.107162 45 H 2.619196 4.195461 2.695963 8.930503 3.815043 46 H 5.622609 7.075334 2.924512 9.531926 6.711377 47 H 6.651646 7.841267 3.442870 10.486692 7.717975 48 H 5.879067 6.795459 4.132725 11.228103 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892143 2.503748 1.499663 2.477767 17 C 7.054017 4.644590 4.772103 3.903873 4.682833 18 C 6.703061 4.263564 4.238173 3.656467 4.325930 19 C 10.730288 8.835616 8.880658 8.881282 9.192139 20 C 7.544526 5.242674 5.249535 4.912656 5.438142 21 C 8.531868 6.310375 6.508829 6.131031 6.724971 22 C 9.485897 7.381376 7.567710 7.321293 7.829322 23 C 9.564019 7.548414 7.584617 7.508225 7.869346 24 C 8.698050 6.686248 6.540791 6.558146 6.809237 25 C 7.652247 5.486100 5.286613 5.199988 5.509037 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024059 3.636015 2.525889 3.554996 3.567797 28 C 4.604455 4.771117 3.793533 4.696151 4.571906 29 C 4.615531 5.106205 4.334308 5.072640 5.081042 30 C 3.981937 4.383944 3.832050 4.406896 4.702362 31 C 3.265969 3.081814 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703236 4.709226 5.898736 34 H 4.706201 2.637003 1.919493 2.478745 3.008492 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918497 5.584742 5.821832 4.936867 5.688518 37 H 8.708521 6.490328 6.815716 6.306897 7.008865 38 H 10.312421 8.254328 8.534764 8.253616 8.805092 39 H 9.001140 7.130176 6.869203 7.025204 7.145112 40 H 7.109434 4.979043 4.551608 4.566329 4.737966 41 H 4.533144 3.895092 2.722534 3.780232 3.653966 42 H 5.438916 6.153209 5.413662 6.115909 6.037267 43 H 4.436849 5.042087 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257513 6.734458 27 C 4.827998 7.187681 6.529847 10.533352 7.362482 28 C 6.071488 8.466742 7.874491 11.876157 8.738691 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910536 12.681637 9.046930 31 C 4.500261 6.782295 6.560241 11.425884 7.714577 32 H 7.059799 8.502740 7.734126 10.106488 8.040412 33 H 5.473846 7.181853 7.017166 11.439818 8.010366 34 H 2.469335 4.213062 3.202406 7.087678 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800313 6.919761 42 H 7.580172 9.971504 9.579682 13.920243 10.585972 43 H 6.474828 8.685097 8.601757 13.554548 9.808965 44 H 3.044477 4.662479 4.599495 9.534964 5.743866 45 H 2.632097 3.930172 3.455485 7.854039 4.314688 46 H 2.745149 4.782140 4.140272 8.473091 5.014247 47 H 2.699051 4.526397 4.395801 9.382522 5.560968 48 H 3.427901 5.713552 5.374892 10.150501 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053643 8.998998 7.884241 6.673710 27 C 8.706292 9.618488 9.368544 8.137971 7.045778 28 C 10.083287 10.999959 10.732047 9.483124 8.411856 29 C 10.820298 11.833709 11.693544 10.504161 9.355608 30 C 10.279743 11.387017 11.407194 10.315775 9.085060 31 C 8.923801 10.050479 10.126105 9.084342 7.825454 32 H 8.968637 9.532356 9.245823 8.346835 7.705876 33 H 8.978009 10.028289 10.214249 9.379792 8.252057 34 H 5.148630 6.027096 5.843526 4.702629 3.516895 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086441 8.704394 7.417403 6.422619 42 H 11.894844 12.899589 12.733650 11.524858 10.396033 43 H 10.990783 12.148263 12.253180 11.211707 9.951160 44 H 6.708176 7.877776 8.206317 7.444927 6.197118 45 H 5.311068 6.356371 6.567989 5.796196 4.630470 46 H 6.362429 7.338250 7.212593 6.061900 4.842183 47 H 6.749065 7.894657 8.045008 7.085686 5.785085 48 H 7.780553 8.868226 8.852721 7.736816 6.467273 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710436 6.256624 6.252309 33 H 3.395676 4.310121 4.740023 4.451054 3.559730 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234972 8.256369 9.528706 9.938643 9.113837 37 H 8.326477 9.154200 10.513587 11.136023 10.473288 38 H 10.034383 10.646057 12.028443 12.830145 12.335320 39 H 8.099966 8.171420 9.468225 10.583376 10.535042 40 H 5.844653 6.096429 7.444634 8.443660 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360037 3.611561 4.716421 5.485151 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715395 0.000000 33 H 2.933282 4.152841 0.000000 34 H 4.416138 5.390216 5.247607 0.000000 35 H 2.804533 7.004059 4.398966 3.488095 0.000000 36 H 7.763948 9.350318 8.015661 5.249475 5.199871 37 H 9.099239 9.418097 9.050844 5.696322 6.829037 38 H 10.984223 10.354214 10.832755 7.057187 8.936681 39 H 9.376400 8.350375 9.752133 4.963160 8.037910 40 H 7.066472 7.169674 7.724037 2.689747 5.584947 41 H 3.358345 5.063914 5.009587 3.154517 4.414017 42 H 3.376745 6.939955 5.224849 6.904383 5.947381 43 H 2.129402 6.930849 3.786212 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682952 3.704673 2.395964 3.255694 46 H 4.353307 7.438573 6.392979 2.552160 3.054041 47 H 4.500931 8.579358 6.691780 3.836279 2.508405 48 H 3.199533 7.594376 5.775820 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844540 10.137704 7.346897 5.421256 42 H 10.993852 12.214017 13.900801 11.565350 9.465170 43 H 9.610830 11.099791 13.062900 11.484711 9.181654 44 H 5.522431 6.720096 8.685364 7.982268 5.776369 45 H 4.826723 5.504197 7.207136 6.317664 4.271435 46 H 5.799764 6.801712 8.358195 6.287638 3.971290 47 H 5.429581 6.936207 8.818141 7.500494 5.133957 48 H 6.718148 8.072201 9.856835 7.990649 5.625354 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715953 0.000000 45 H 4.478448 7.181601 6.118473 1.767023 0.000000 46 H 3.371165 6.436788 6.187900 4.651743 4.332317 47 H 4.719871 6.816330 6.074716 4.766472 4.906619 48 H 3.315582 5.103890 4.705186 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841418533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442887746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000152 0.000005893 0.000002283 2 9 0.000002964 0.000004455 0.000002045 3 9 -0.000002902 -0.000002565 -0.000001341 4 8 -0.000001213 -0.000001393 -0.000000584 5 7 0.000004934 -0.000001212 -0.000000145 6 7 0.000004891 -0.000003867 -0.000000730 7 7 0.000007355 -0.000003243 -0.000000423 8 7 -0.000001477 0.000001321 0.000000430 9 7 -0.000003683 -0.000007654 -0.000003382 10 6 0.000006464 -0.000005032 -0.000001191 11 6 0.000006630 -0.000000756 0.000000394 12 6 0.000003177 0.000000503 0.000000610 13 6 0.000000407 0.000000845 0.000000330 14 6 -0.000001201 0.000003214 0.000001187 15 6 -0.000004188 0.000003464 0.000000868 16 6 -0.000001035 0.000003309 0.000001115 17 6 -0.000000116 0.000004237 0.000001653 18 6 -0.000001163 0.000001704 0.000000578 19 6 -0.000003265 -0.000005995 -0.000002752 20 6 -0.000001687 -0.000000168 -0.000000294 21 6 -0.000000803 0.000000017 -0.000000094 22 6 -0.000001368 -0.000001842 -0.000000894 23 6 -0.000002790 -0.000004023 -0.000001881 24 6 -0.000003558 -0.000004313 -0.000002147 25 6 -0.000002961 -0.000002433 -0.000001252 26 6 0.000000085 0.000000904 0.000000291 27 6 -0.000001376 -0.000000907 -0.000000504 28 6 -0.000001472 -0.000000815 -0.000000527 29 6 -0.000000134 0.000001006 0.000000394 30 6 0.000001394 0.000002747 0.000001249 31 6 0.000001549 0.000002560 0.000001170 32 1 0.000006833 -0.000006921 -0.000001913 33 1 0.000007141 0.000000827 0.000001186 34 1 -0.000001358 -0.000001186 -0.000000685 35 1 -0.000000131 0.000004891 0.000001916 36 1 0.000000168 0.000005055 0.000002020 37 1 0.000000200 0.000001725 0.000000691 38 1 -0.000000743 -0.000001665 -0.000000761 39 1 -0.000004554 -0.000006021 -0.000002874 40 1 -0.000003624 -0.000002609 -0.000001426 41 1 -0.000002406 -0.000002374 -0.000001201 42 1 -0.000000255 0.000000998 0.000000376 43 1 0.000002442 0.000004241 0.000001931 44 1 0.000004257 0.000002393 0.000001449 45 1 0.000003272 0.000000103 0.000000405 46 1 -0.000005264 0.000001813 0.000000095 47 1 -0.000005182 0.000005194 0.000001432 48 1 -0.000004409 0.000003574 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007654 RMS 0.000002883 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 0.000000049 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.23D-11 DEPred=-2.05D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.86907636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. 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 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -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 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.151772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103437 6.707366 2 9 0 -1.697008 11.031331 3.033307 3 9 0 2.321697 9.168305 -0.073668 4 8 0 1.177109 8.315094 4.493239 5 7 0 1.079486 11.286961 4.980480 6 7 0 2.365759 11.070369 5.323377 7 7 0 2.157507 13.025865 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577533 4.015282 12.028150 10 6 0 2.968062 12.140472 4.841995 11 6 0 0.976229 12.449072 4.316283 12 6 0 0.046925 10.313924 5.241098 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319582 4.396129 15 6 0 -1.263066 7.089960 3.487268 16 6 0 -1.428185 7.895643 5.824562 17 6 0 -2.170574 7.374895 8.072491 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820977 4.525278 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209759 6.269772 10.078400 22 6 0 0.686069 5.658932 10.933822 23 6 0 1.889902 5.153163 10.432327 24 6 0 2.181766 5.265495 9.070250 25 6 0 1.275993 5.876081 8.223173 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221580 9.170876 1.995450 28 6 0 1.318261 9.627103 0.694061 29 6 0 0.425112 10.532911 0.153627 30 6 0 -0.603145 11.000355 0.960304 31 6 0 -0.697122 10.542545 2.259201 32 1 0 4.028919 12.289724 4.956925 33 1 0 0.035994 12.825306 3.949059 34 1 0 0.990445 7.853045 5.328563 35 1 0 -2.085185 8.975593 4.125573 36 1 0 -2.727365 7.232364 8.982262 37 1 0 -1.128291 6.670797 10.482297 38 1 0 0.463892 5.576445 11.987648 39 1 0 3.111323 4.873568 8.683836 40 1 0 1.495425 5.957796 7.169224 41 1 0 1.937475 8.463539 2.382141 42 1 0 0.535755 10.864233 -0.867928 43 1 0 -1.327373 11.713800 0.596283 44 1 0 -0.907542 10.831619 5.209930 45 1 0 0.199402 9.921307 6.243553 46 1 0 -0.412922 6.452162 3.721840 47 1 0 -2.178819 6.518866 3.627763 48 1 0 -1.198163 7.387793 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850249 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382805 3.400845 5.619270 3.013126 0.000000 6 N 6.202785 4.663905 5.722576 3.113448 1.348698 7 N 7.487680 4.497051 5.768013 4.819953 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523889 9 N 9.328285 12.567932 13.213053 9.001405 10.430111 10 C 7.364975 5.124883 5.780598 4.238238 2.077108 11 C 6.296645 3.286671 5.643171 4.142637 1.342506 12 C 3.966907 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066479 5.789313 2.437398 3.822601 15 C 3.752932 3.991089 5.463543 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243971 9.474003 4.990190 5.952116 18 C 2.538353 6.275261 8.760103 4.096678 5.467542 19 C 8.171467 11.458178 12.306793 7.973113 9.426060 20 C 3.975386 7.547051 9.487650 4.770102 6.243078 21 C 4.688072 8.632363 10.856991 6.107435 7.267952 22 C 6.059508 9.846820 11.668582 6.984083 8.201937 23 C 6.748946 10.107635 11.255387 6.765991 8.246386 24 C 6.284004 9.205131 9.942975 5.590922 7.362017 25 C 4.971929 7.896205 8.987203 4.457687 6.311204 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602774 29 C 7.741319 3.611699 2.347519 4.931171 4.929026 30 C 6.834377 2.344107 3.602805 4.781377 4.367517 31 C 5.531718 1.355701 4.055129 3.669497 3.334044 32 H 8.284690 6.170096 6.161552 4.913808 3.115324 33 H 6.208067 2.657111 5.897493 4.684046 2.125843 34 H 4.137657 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133292 10.547547 6.047193 6.851725 37 H 4.410330 8.650153 11.382810 6.624756 7.513537 38 H 6.752841 10.705395 12.721173 8.010932 9.060317 39 H 7.106807 9.641917 9.785814 5.757289 7.679506 40 H 4.915324 7.282733 7.965524 3.580373 5.776124 41 H 6.501102 4.497448 2.583664 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270602 2.557632 4.499343 5.745425 5.019596 44 H 3.696736 2.323968 6.411786 3.345491 2.051406 45 H 3.625283 3.890270 6.706596 2.568935 2.057891 46 H 4.223620 4.805387 5.409386 2.567834 5.214090 47 H 3.538191 4.576884 6.401153 3.903554 5.931368 48 H 4.648473 3.724715 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688514 0.000000 9 N 9.807988 12.012820 7.606751 0.000000 10 C 1.318946 1.355915 6.152887 10.864207 0.000000 11 C 2.201330 1.318749 5.760661 11.720431 2.083028 12 C 2.440485 3.587387 3.289174 9.909700 3.468227 13 C 3.197765 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133007 10.287454 6.726471 16 C 4.972331 6.463628 1.301575 8.865604 6.189588 17 C 6.464710 8.097738 2.300820 7.744351 7.717020 18 C 5.742072 7.617909 1.376355 6.843680 7.046252 19 C 8.883572 11.096324 6.464994 1.159436 9.994163 20 C 6.221877 8.289717 2.455755 5.377741 7.517194 21 C 7.231132 9.255800 3.729670 4.819526 8.484315 22 C 7.973839 10.081026 4.867851 3.501386 9.183039 23 C 7.832058 10.037447 5.070809 2.586411 9.013142 24 C 6.911546 9.155973 4.228662 3.501481 8.109359 25 C 6.047895 8.245628 2.849227 4.820530 7.316971 26 C 3.619716 4.165591 4.409664 11.309560 4.257385 27 C 3.999039 4.543959 5.166956 11.523269 4.468951 28 C 4.960931 4.962656 6.509670 12.847507 5.122912 29 C 5.548088 5.067736 7.178360 13.907607 5.570605 30 C 5.277850 4.721636 6.658256 13.739234 5.396380 31 C 4.364517 4.257589 5.336226 12.502408 4.760018 32 H 2.094568 2.144718 6.883999 10.893685 1.077452 33 H 3.224338 2.147066 6.088769 12.467186 3.140598 34 H 3.498956 5.419229 1.960036 8.142845 4.746551 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352390 8.954734 3.340584 7.705764 8.583078 37 H 7.627521 9.513509 4.076026 5.620161 8.860613 38 H 8.843801 10.900982 5.825753 3.483337 10.020862 39 H 7.088645 9.347295 4.861748 3.484027 8.221201 40 H 5.504819 7.690537 2.492039 5.631846 6.768319 41 H 3.953462 4.920326 4.918827 10.748129 4.542338 42 H 6.459386 5.753506 8.246826 14.915407 6.336256 43 H 6.033129 5.189928 7.413491 14.629179 6.054658 44 H 3.283956 3.899512 3.763502 10.633272 4.107162 45 H 2.619193 4.195461 2.695979 8.930535 3.815041 46 H 5.622617 7.075337 2.924492 9.531889 6.711384 47 H 6.651652 7.841266 3.442856 10.486659 7.717979 48 H 5.879073 6.795459 4.132712 11.228073 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053987 4.644564 4.772092 3.903874 4.682845 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730329 8.835642 8.880665 8.881277 9.192113 20 C 7.544536 5.242681 5.249535 4.912653 5.438129 21 C 8.531841 6.310352 6.508813 6.131025 6.724968 22 C 9.485885 7.381366 7.567699 7.321288 7.829313 23 C 9.564051 7.548435 7.584622 7.508221 7.869323 24 C 8.698120 6.686298 6.540813 6.558143 6.809202 25 C 7.652311 5.486149 5.286636 5.199986 5.509004 26 C 3.290234 2.527701 1.516850 2.516213 3.004205 27 C 4.024057 3.636015 2.525889 3.554997 3.567800 28 C 4.604453 4.771119 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709219 5.898729 34 H 4.706206 2.637008 1.919494 2.478743 3.008484 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918460 5.584712 5.821820 4.936868 5.688533 37 H 8.708455 6.490275 6.815685 6.306889 7.008873 38 H 10.312387 8.254302 8.534745 8.253610 8.805088 39 H 9.001244 7.130249 6.869238 7.025203 7.145068 40 H 7.109536 4.979124 4.551651 4.566329 4.737919 41 H 4.533142 3.895093 2.722534 3.780233 3.653969 42 H 5.438913 6.153211 5.413663 6.115910 6.037270 43 H 4.436847 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663769 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184338 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135355 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560240 11.425892 7.714578 32 H 7.059796 8.502706 7.734120 10.106536 8.040421 33 H 5.473838 7.181825 7.017163 11.439857 8.010376 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585969 43 H 6.474827 8.685090 8.601756 13.554557 9.808967 44 H 3.044469 4.662451 4.599490 9.534989 5.743873 45 H 2.632092 3.930142 3.455481 7.854068 4.314698 46 H 2.745148 4.782149 4.140263 8.473056 5.014227 47 H 2.699054 4.526419 4.395800 9.382491 5.560956 48 H 3.427902 5.713563 5.374887 10.150472 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999000 7.884259 6.673729 27 C 8.706275 9.618472 9.368541 8.137982 7.045791 28 C 10.083271 10.999944 10.732043 9.483133 8.411866 29 C 10.820283 11.833696 11.693544 10.504174 9.355621 30 C 10.279730 11.387008 11.407198 10.315793 9.085077 31 C 8.923788 10.050470 10.126111 9.084363 7.825474 32 H 8.968597 9.532332 9.245860 8.346928 7.705959 33 H 8.977987 10.028281 10.214280 9.379854 8.252113 34 H 5.148611 6.027081 5.843526 4.702646 3.516916 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704387 7.417410 6.422629 42 H 11.894830 12.899576 12.733649 11.524869 10.396045 43 H 10.990772 12.148255 12.253187 11.211727 9.951178 44 H 6.708156 7.877768 8.206338 7.444973 6.197162 45 H 5.311043 6.356360 6.568014 5.796254 4.630529 46 H 6.362421 7.338234 7.212561 6.061854 4.842139 47 H 6.749071 7.894654 8.044981 7.085640 5.785040 48 H 7.780548 8.868214 8.852697 7.736781 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136020 5.710449 6.256635 6.252317 33 H 3.395666 4.310112 4.740013 4.451043 3.559719 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326448 9.154171 10.513560 11.135996 10.473261 38 H 10.034363 10.646034 12.028420 12.830125 12.335303 39 H 8.099996 8.171443 9.468246 10.583400 10.535072 40 H 5.844688 6.096459 7.444659 8.443687 8.269347 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611568 4.716428 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715401 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390228 5.247608 0.000000 35 H 2.804533 7.004061 4.398959 3.488094 0.000000 36 H 7.763938 9.350273 8.015627 5.249464 5.199872 37 H 9.099212 9.418009 9.050786 5.696291 6.829031 38 H 10.984206 10.354159 10.832728 7.057165 8.936678 39 H 9.376433 8.350522 9.752225 4.963191 8.037914 40 H 7.066507 7.169810 7.724124 2.689797 5.584951 41 H 3.358345 5.063926 5.009578 3.154516 4.414017 42 H 3.376744 6.939966 5.224838 6.904383 5.947381 43 H 2.129402 6.930855 3.786202 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704675 2.395969 3.255695 46 H 4.353311 7.438583 6.392974 2.552150 3.054041 47 H 4.500931 8.579364 6.691772 3.836272 2.508405 48 H 3.199535 7.594383 5.775812 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844511 10.137679 7.346916 5.421284 42 H 10.993847 12.213991 13.900781 11.565371 9.465195 43 H 9.610822 11.099765 13.062885 11.484743 9.181685 44 H 5.522398 6.720046 8.685341 7.982334 5.776438 45 H 4.826687 5.504138 7.207108 6.317747 4.271529 46 H 5.799776 6.801715 8.358186 6.287580 3.971227 47 H 5.429608 6.936233 8.818149 7.500432 5.133889 48 H 6.718163 8.072206 9.856828 7.990605 5.625310 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436795 6.187905 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103893 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841597212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443066386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2063 290. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000005899 0.000002359 2 9 0.000002980 0.000004349 0.000002083 3 9 -0.000002886 -0.000002585 -0.000001339 4 8 -0.000001018 -0.000001399 -0.000000766 5 7 0.000004868 -0.000001433 0.000000257 6 7 0.000004599 -0.000003812 -0.000001198 7 7 0.000007974 -0.000003161 -0.000000333 8 7 -0.000001524 0.000001330 0.000000252 9 7 -0.000003711 -0.000007585 -0.000003427 10 6 0.000006398 -0.000004708 -0.000001140 11 6 0.000006633 -0.000001203 0.000000384 12 6 0.000003323 0.000000697 0.000000604 13 6 0.000000087 0.000000729 0.000000340 14 6 -0.000001161 0.000003325 0.000001095 15 6 -0.000004217 0.000003489 0.000000884 16 6 -0.000000809 0.000003251 0.000001235 17 6 -0.000000371 0.000004165 0.000001580 18 6 -0.000001060 0.000001894 0.000000578 19 6 -0.000003253 -0.000006046 -0.000002708 20 6 -0.000001616 -0.000000246 -0.000000250 21 6 -0.000000903 0.000000033 -0.000000079 22 6 -0.000001392 -0.000001899 -0.000000884 23 6 -0.000002645 -0.000004085 -0.000001911 24 6 -0.000003478 -0.000004310 -0.000002032 25 6 -0.000003014 -0.000002365 -0.000001313 26 6 0.000000178 0.000000797 0.000000405 27 6 -0.000001325 -0.000000955 -0.000000531 28 6 -0.000001429 -0.000000842 -0.000000459 29 6 -0.000000116 0.000000974 0.000000353 30 6 0.000001339 0.000002798 0.000001239 31 6 0.000001378 0.000002773 0.000001251 32 1 0.000006767 -0.000006940 -0.000001944 33 1 0.000007000 0.000000977 0.000001143 34 1 -0.000001392 -0.000001260 -0.000000583 35 1 -0.000000136 0.000004917 0.000001888 36 1 0.000000160 0.000005072 0.000001977 37 1 0.000000222 0.000001649 0.000000678 38 1 -0.000000761 -0.000001689 -0.000000725 39 1 -0.000004553 -0.000005976 -0.000002865 40 1 -0.000003608 -0.000002564 -0.000001430 41 1 -0.000002409 -0.000002388 -0.000001214 42 1 -0.000000256 0.000001009 0.000000350 43 1 0.000002468 0.000004225 0.000001945 44 1 0.000004170 0.000002451 0.000001414 45 1 0.000003222 0.000000069 0.000000408 46 1 -0.000005223 0.000001798 0.000000111 47 1 -0.000005191 0.000005189 0.000001435 48 1 -0.000004418 0.000003592 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007974 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000051 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= 2.91D-11 DEPred=-2.15D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.12334974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.213785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103400 6.707354 2 9 0 -1.696999 11.031348 3.033323 3 9 0 2.321670 9.168295 -0.073682 4 8 0 1.177101 8.315077 4.493227 5 7 0 1.079511 11.286943 4.980478 6 7 0 2.365784 11.070331 5.323360 7 7 0 2.157547 13.025838 4.211452 8 7 0 -0.480711 7.326360 6.511799 9 7 0 3.577551 4.015341 12.028170 10 6 0 2.968097 12.140430 4.841982 11 6 0 0.976262 12.449059 4.316290 12 6 0 0.046940 10.313917 5.241100 13 6 0 0.063432 9.133610 4.239869 14 6 0 -1.258357 8.319589 4.396130 15 6 0 -1.263092 7.089972 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170592 7.374857 8.072478 18 6 0 -0.877311 7.027772 7.795507 19 6 0 2.820990 4.525323 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209793 6.269718 10.078390 22 6 0 0.686040 5.658892 10.933817 23 6 0 1.889909 5.153193 10.432338 24 6 0 2.181802 5.265579 9.070272 25 6 0 1.276024 5.876150 8.223190 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221565 9.170868 1.995442 28 6 0 1.318244 9.627100 0.694054 29 6 0 0.425100 10.532919 0.153629 30 6 0 -0.603148 11.000370 0.960313 31 6 0 -0.697122 10.542555 2.259209 32 1 0 4.028957 12.289667 4.956901 33 1 0 0.036029 12.825309 3.949079 34 1 0 0.990440 7.853034 5.328554 35 1 0 -2.085189 8.975609 4.125583 36 1 0 -2.727389 7.232310 8.982243 37 1 0 -1.128354 6.670688 10.482276 38 1 0 0.463839 5.576363 11.987634 39 1 0 3.111387 4.873706 8.683869 40 1 0 1.495481 5.957906 7.169249 41 1 0 1.937455 8.463523 2.382125 42 1 0 0.535740 10.864243 -0.867926 43 1 0 -1.327371 11.713823 0.596299 44 1 0 -0.907521 10.831622 5.209937 45 1 0 0.199417 9.921295 6.243553 46 1 0 -0.412950 6.452167 3.721823 47 1 0 -2.178847 6.518884 3.627762 48 1 0 -1.198196 7.387811 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382845 3.400845 5.619268 3.013125 0.000000 6 N 6.202823 4.663903 5.722565 3.113441 1.348698 7 N 7.487723 4.497055 5.768011 4.819952 2.185708 8 N 2.551088 5.225522 7.390171 2.792943 4.523875 9 N 9.328286 12.567916 13.213062 9.001403 10.430070 10 C 7.365015 5.124883 5.780589 4.238234 2.077108 11 C 6.296687 3.286675 5.643172 4.142638 1.342506 12 C 3.966944 2.903499 5.893535 2.414941 1.442534 13 C 3.993462 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752910 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301391 17 C 1.711817 6.243981 9.474005 4.990200 5.952146 18 C 2.538354 6.275261 8.760106 4.096683 5.467547 19 C 8.171469 11.458163 12.306802 7.973112 9.426023 20 C 3.975387 7.547046 9.487656 4.770105 6.243069 21 C 4.688071 8.632374 10.857008 6.107456 7.267981 22 C 6.059508 9.846825 11.668600 6.984100 8.201951 23 C 6.748948 10.107623 11.255395 6.765992 8.246357 24 C 6.284007 9.205104 9.942970 5.590904 7.361948 25 C 4.971932 7.896180 8.987196 4.457665 6.311139 26 C 5.204327 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741325 3.611699 2.347519 4.931170 4.929024 30 C 6.834387 2.344108 3.602805 4.781377 4.367516 31 C 5.531730 1.355701 4.055130 3.669497 3.334044 32 H 8.284729 6.170096 6.161539 4.913801 3.115324 33 H 6.208109 2.657121 5.897501 4.684051 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133305 10.547550 6.047205 6.851762 37 H 4.410328 8.650180 11.382837 6.624791 7.513605 38 H 6.752839 10.705408 12.721198 8.010958 9.060353 39 H 7.106810 9.641877 9.785799 5.757255 7.679403 40 H 4.915329 7.282693 7.965503 3.580324 5.776017 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888820 43 H 7.270613 2.557633 4.499343 5.745425 5.019596 44 H 3.696780 2.323965 6.411783 3.345493 2.051405 45 H 3.625323 3.890268 6.706596 2.568938 2.057891 46 H 4.223601 4.805384 5.409378 2.567832 5.214088 47 H 3.538155 4.576884 6.401150 3.903553 5.931368 48 H 4.648453 3.724711 4.678646 3.272335 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851004 6.688501 0.000000 9 N 9.807943 12.012766 7.606753 0.000000 10 C 1.318946 1.355915 6.152872 10.864153 0.000000 11 C 2.201330 1.318749 5.760649 11.720384 2.083028 12 C 2.440485 3.587388 3.289162 9.909672 3.468228 13 C 3.197760 4.419906 2.953626 9.960087 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133021 10.287482 6.726466 16 C 4.972334 6.463633 1.301575 8.865605 6.189591 17 C 6.464742 8.097771 2.300819 7.744352 7.717054 18 C 5.742078 7.617914 1.376355 6.843682 7.046258 19 C 8.883532 11.096277 6.464996 1.159436 9.994116 20 C 6.221868 8.289706 2.455756 5.377742 7.517183 21 C 7.231168 9.255832 3.729674 4.819526 8.484352 22 C 7.973859 10.081042 4.867854 3.501386 9.183059 23 C 7.832026 10.037410 5.070811 2.586411 9.013105 24 C 6.911465 9.155891 4.228662 3.501481 8.109271 25 C 6.047819 8.245555 2.849226 4.820530 7.316891 26 C 3.619709 4.165592 4.409661 11.309555 4.257381 27 C 3.999030 4.543958 5.166956 11.523271 4.468944 28 C 4.960921 4.962654 6.509670 12.847510 5.122905 29 C 5.548079 5.067735 7.178359 13.907605 5.570599 30 C 5.277844 4.721637 6.658253 13.739226 5.396376 31 C 4.364512 4.257591 5.336222 12.502398 4.760015 32 H 2.094568 2.144718 6.883983 10.893626 1.077452 33 H 3.224338 2.147066 6.088760 12.467142 3.140598 34 H 3.498942 5.419221 1.960035 8.142843 4.746540 35 H 5.062973 5.866220 3.314875 10.914292 6.005416 36 H 7.352431 8.954776 3.340584 7.705767 8.583121 37 H 7.627600 9.513586 4.076033 5.620160 8.860695 38 H 8.843847 10.901025 5.825757 3.483337 10.020910 39 H 7.088520 9.347170 4.861746 3.484027 8.221066 40 H 5.504691 7.690420 2.492036 5.631846 6.768189 41 H 3.953452 4.920325 4.918828 10.748135 4.542330 42 H 6.459378 5.753506 8.246826 14.915407 6.336250 43 H 6.033124 5.189930 7.413488 14.629169 6.054656 44 H 3.283957 3.899512 3.763493 10.633244 4.107162 45 H 2.619196 4.195461 2.695963 8.930503 3.815043 46 H 5.622609 7.075334 2.924512 9.531926 6.711377 47 H 6.651647 7.841267 3.442870 10.486692 7.717976 48 H 5.879068 6.795459 4.132725 11.228103 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560184 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892143 2.503748 1.499663 2.477767 17 C 7.054018 4.644591 4.772103 3.903873 4.682833 18 C 6.703062 4.263565 4.238173 3.656467 4.325930 19 C 10.730288 8.835616 8.880658 8.881282 9.192139 20 C 7.544526 5.242674 5.249535 4.912656 5.438142 21 C 8.531869 6.310375 6.508829 6.131031 6.724971 22 C 9.485898 7.381377 7.567710 7.321293 7.829322 23 C 9.564019 7.548415 7.584617 7.508225 7.869346 24 C 8.698049 6.686248 6.540791 6.558146 6.809237 25 C 7.652246 5.486100 5.286613 5.199988 5.509037 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024059 3.636015 2.525889 3.554996 3.567797 28 C 4.604455 4.771117 3.793533 4.696150 4.571906 29 C 4.615530 5.106205 4.334308 5.072640 5.081042 30 C 3.981937 4.383944 3.832050 4.406895 4.702362 31 C 3.265969 3.081814 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703236 4.709226 5.898735 34 H 4.706201 2.637003 1.919493 2.478745 3.008492 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918498 5.584743 5.821832 4.936867 5.688518 37 H 8.708523 6.490329 6.815717 6.306897 7.008865 38 H 10.312422 8.254329 8.534764 8.253616 8.805091 39 H 9.001138 7.130175 6.869203 7.025203 7.145112 40 H 7.109433 4.979042 4.551607 4.566329 4.737967 41 H 4.533143 3.895092 2.722534 3.780232 3.653966 42 H 5.438915 6.153209 5.413662 6.115909 6.037266 43 H 4.436850 5.042088 4.676263 5.095519 5.453604 44 H 2.638815 1.086271 2.183353 2.663772 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184337 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257513 6.734458 27 C 4.827998 7.187681 6.529847 10.533352 7.362482 28 C 6.071487 8.466742 7.874491 11.876157 8.738691 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910536 12.681637 9.046930 31 C 4.500261 6.782296 6.560242 11.425884 7.714577 32 H 7.059798 8.502740 7.734125 10.106485 8.040410 33 H 5.473846 7.181854 7.017167 11.439818 8.010367 34 H 2.469335 4.213062 3.202406 7.087678 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847724 7.102208 6.268093 9.800312 6.919761 42 H 7.580172 9.971504 9.579682 13.920243 10.585972 43 H 6.474828 8.685097 8.601757 13.554548 9.808965 44 H 3.044477 4.662480 4.599496 9.534964 5.743867 45 H 2.632097 3.930173 3.455485 7.854039 4.314689 46 H 2.745149 4.782140 4.140272 8.473092 5.014247 47 H 2.699051 4.526396 4.395801 9.382522 5.560968 48 H 3.427901 5.713552 5.374892 10.150501 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053643 8.998998 7.884241 6.673710 27 C 8.706292 9.618488 9.368544 8.137970 7.045778 28 C 10.083287 10.999959 10.732047 9.483123 8.411855 29 C 10.820298 11.833709 11.693544 10.504161 9.355607 30 C 10.279744 11.387017 11.407194 10.315775 9.085059 31 C 8.923802 10.050479 10.126105 9.084342 7.825454 32 H 8.968636 9.532354 9.245821 8.346832 7.705874 33 H 8.978010 10.028291 10.214250 9.379791 8.252056 34 H 5.148630 6.027096 5.843526 4.702629 3.516895 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285888 9.086441 8.704393 7.417402 6.422619 42 H 11.894845 12.899589 12.733650 11.524858 10.396033 43 H 10.990784 12.148263 12.253180 11.211707 9.951159 44 H 6.708177 7.877777 8.206318 7.444928 6.197118 45 H 5.311068 6.356371 6.567989 5.796196 4.630470 46 H 6.362429 7.338250 7.212593 6.061900 4.842183 47 H 6.749064 7.894657 8.045007 7.085687 5.785085 48 H 7.780553 8.868226 8.852722 7.736816 6.467273 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137105 5.136010 5.710438 6.256626 6.252311 33 H 3.395675 4.310120 4.740022 4.451052 3.559729 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234972 8.256369 9.528706 9.938643 9.113837 37 H 8.326478 9.154200 10.513587 11.136023 10.473289 38 H 10.034383 10.646057 12.028443 12.830145 12.335320 39 H 8.099965 8.171419 9.468224 10.583375 10.535042 40 H 5.844652 6.096428 7.444633 8.443659 8.269315 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176688 5.237495 4.263850 45 H 3.443716 4.433326 5.668798 6.124719 5.451709 46 H 3.360037 3.611561 4.716421 5.485151 5.324309 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715397 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390215 5.247606 0.000000 35 H 2.804533 7.004059 4.398967 3.488095 0.000000 36 H 7.763949 9.350318 8.015663 5.249475 5.199871 37 H 9.099240 9.418097 9.050847 5.696322 6.829037 38 H 10.984223 10.354213 10.832757 7.057187 8.936681 39 H 9.376399 8.350372 9.752131 4.963160 8.037909 40 H 7.066471 7.169671 7.724035 2.689746 5.584947 41 H 3.358345 5.063915 5.009586 3.154517 4.414017 42 H 3.376745 6.939957 5.224847 6.904383 5.947381 43 H 2.129402 6.930851 3.786211 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704673 2.395964 3.255694 46 H 4.353306 7.438573 6.392979 2.552160 3.054041 47 H 4.500931 8.579358 6.691780 3.836279 2.508405 48 H 3.199532 7.594376 5.775819 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844540 10.137704 7.346896 5.421256 42 H 10.993852 12.214017 13.900802 11.565349 9.465170 43 H 9.610831 11.099792 13.062901 11.484711 9.181653 44 H 5.522433 6.720098 8.685365 7.982268 5.776369 45 H 4.826723 5.504199 7.207137 6.317664 4.271434 46 H 5.799764 6.801712 8.358195 6.287638 3.971291 47 H 5.429580 6.936206 8.818141 7.500494 5.133957 48 H 6.718148 8.072201 9.856835 7.990649 5.625354 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715953 0.000000 45 H 4.478449 7.181601 6.118473 1.767023 0.000000 46 H 3.371165 6.436788 6.187899 4.651743 4.332317 47 H 4.719870 6.816329 6.074716 4.766473 4.906619 48 H 3.315582 5.103889 4.705186 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841280193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442749411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2752 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2356 572. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000146 0.000005895 0.000002281 2 9 0.000002960 0.000004460 0.000002043 3 9 -0.000002905 -0.000002563 -0.000001340 4 8 -0.000001220 -0.000001386 -0.000000578 5 7 0.000004968 -0.000001180 -0.000000166 6 7 0.000004912 -0.000003871 -0.000000695 7 7 0.000007303 -0.000003232 -0.000000394 8 7 -0.000001472 0.000001316 0.000000442 9 7 -0.000003683 -0.000007655 -0.000003381 10 6 0.000006469 -0.000005083 -0.000001214 11 6 0.000006615 -0.000000737 0.000000367 12 6 0.000003173 0.000000490 0.000000610 13 6 0.000000425 0.000000836 0.000000333 14 6 -0.000001203 0.000003213 0.000001193 15 6 -0.000004188 0.000003464 0.000000870 16 6 -0.000001041 0.000003306 0.000001119 17 6 -0.000000113 0.000004240 0.000001649 18 6 -0.000001159 0.000001700 0.000000569 19 6 -0.000003270 -0.000005992 -0.000002757 20 6 -0.000001688 -0.000000166 -0.000000291 21 6 -0.000000805 0.000000017 -0.000000097 22 6 -0.000001363 -0.000001841 -0.000000898 23 6 -0.000002787 -0.000004024 -0.000001885 24 6 -0.000003562 -0.000004314 -0.000002144 25 6 -0.000002955 -0.000002437 -0.000001249 26 6 0.000000096 0.000000902 0.000000289 27 6 -0.000001369 -0.000000908 -0.000000511 28 6 -0.000001469 -0.000000821 -0.000000518 29 6 -0.000000134 0.000001007 0.000000390 30 6 0.000001394 0.000002750 0.000001240 31 6 0.000001541 0.000002566 0.000001174 32 1 0.000006840 -0.000006920 -0.000001911 33 1 0.000007147 0.000000822 0.000001188 34 1 -0.000001362 -0.000001180 -0.000000690 35 1 -0.000000132 0.000004892 0.000001917 36 1 0.000000167 0.000005056 0.000002022 37 1 0.000000200 0.000001727 0.000000691 38 1 -0.000000744 -0.000001664 -0.000000759 39 1 -0.000004556 -0.000006021 -0.000002874 40 1 -0.000003625 -0.000002610 -0.000001425 41 1 -0.000002410 -0.000002370 -0.000001203 42 1 -0.000000255 0.000000999 0.000000376 43 1 0.000002442 0.000004241 0.000001931 44 1 0.000004252 0.000002392 0.000001448 45 1 0.000003274 0.000000103 0.000000408 46 1 -0.000005264 0.000001813 0.000000096 47 1 -0.000005182 0.000005194 0.000001432 48 1 -0.000004409 0.000003573 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007655 RMS 0.000002883 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 0.000000053 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -2.18D-11 DEPred=-2.21D-11 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.45815522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93283 -0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00000 -0.00000 1.70920 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.318544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902678 8.103438 6.707366 2 9 0 -1.697008 11.031331 3.033307 3 9 0 2.321697 9.168306 -0.073668 4 8 0 1.177110 8.315094 4.493239 5 7 0 1.079486 11.286961 4.980480 6 7 0 2.365759 11.070369 5.323376 7 7 0 2.157505 13.025866 4.211452 8 7 0 -0.480708 7.326350 6.511796 9 7 0 3.577533 4.015281 12.028150 10 6 0 2.968061 12.140473 4.841994 11 6 0 0.976227 12.449072 4.316283 12 6 0 0.046925 10.313924 5.241098 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319581 4.396129 15 6 0 -1.263066 7.089960 3.487268 16 6 0 -1.428185 7.895643 5.824562 17 6 0 -2.170573 7.374896 8.072492 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820977 4.525277 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209758 6.269773 10.078400 22 6 0 0.686070 5.658933 10.933822 23 6 0 1.889902 5.153163 10.432327 24 6 0 2.181765 5.265493 9.070250 25 6 0 1.275992 5.876079 8.223173 26 6 0 0.193145 9.629453 2.812232 27 6 0 1.221580 9.170876 1.995450 28 6 0 1.318261 9.627104 0.694061 29 6 0 0.425113 10.532912 0.153628 30 6 0 -0.603145 11.000355 0.960304 31 6 0 -0.697122 10.542545 2.259201 32 1 0 4.028918 12.289725 4.956923 33 1 0 0.035992 12.825306 3.949060 34 1 0 0.990445 7.853044 5.328563 35 1 0 -2.085185 8.975593 4.125573 36 1 0 -2.727365 7.232365 8.982262 37 1 0 -1.128290 6.670800 10.482297 38 1 0 0.463893 5.576448 11.987648 39 1 0 3.111322 4.873565 8.683835 40 1 0 1.495424 5.957793 7.169224 41 1 0 1.937475 8.463539 2.382141 42 1 0 0.535755 10.864233 -0.867928 43 1 0 -1.327373 11.713800 0.596283 44 1 0 -0.907542 10.831618 5.209930 45 1 0 0.199402 9.921307 6.243553 46 1 0 -0.412922 6.452162 3.721840 47 1 0 -2.178818 6.518865 3.627763 48 1 0 -1.198163 7.387793 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850248 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382805 3.400844 5.619270 3.013126 0.000000 6 N 6.202785 4.663905 5.722575 3.113448 1.348698 7 N 7.487679 4.497050 5.768013 4.819954 2.185708 8 N 2.551088 5.225529 7.390170 2.792945 4.523889 9 N 9.328285 12.567933 13.213053 9.001405 10.430111 10 C 7.364974 5.124882 5.780597 4.238238 2.077108 11 C 6.296644 3.286671 5.643172 4.142638 1.342506 12 C 3.966907 2.903501 5.893536 2.414940 1.442534 13 C 3.993447 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066479 5.789313 2.437398 3.822601 15 C 3.752932 3.991090 5.463544 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243970 9.474003 4.990190 5.952115 18 C 2.538353 6.275260 8.760103 4.096678 5.467542 19 C 8.171467 11.458178 12.306793 7.973113 9.426060 20 C 3.975386 7.547051 9.487651 4.770101 6.243078 21 C 4.688072 8.632363 10.856991 6.107435 7.267952 22 C 6.059508 9.846819 11.668582 6.984083 8.201936 23 C 6.748946 10.107635 11.255387 6.765991 8.246387 24 C 6.284004 9.205131 9.942975 5.590923 7.362018 25 C 4.971929 7.896205 8.987203 4.457687 6.311206 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602774 29 C 7.741319 3.611699 2.347519 4.931171 4.929026 30 C 6.834377 2.344107 3.602805 4.781377 4.367517 31 C 5.531718 1.355701 4.055129 3.669497 3.334044 32 H 8.284689 6.170095 6.161551 4.913808 3.115323 33 H 6.208065 2.657111 5.897494 4.684047 2.125843 34 H 4.137657 4.753115 5.717188 0.972676 3.452662 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133291 10.547547 6.047193 6.851724 37 H 4.410330 8.650152 11.382809 6.624755 7.513535 38 H 6.752841 10.705395 12.721173 8.010932 9.060316 39 H 7.106806 9.641918 9.785814 5.757290 7.679508 40 H 4.915323 7.282734 7.965525 3.580374 5.776126 41 H 6.501103 4.497448 2.583664 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270601 2.557632 4.499343 5.745425 5.019596 44 H 3.696735 2.323968 6.411786 3.345491 2.051406 45 H 3.625282 3.890270 6.706596 2.568935 2.057891 46 H 4.223620 4.805387 5.409386 2.567834 5.214091 47 H 3.538192 4.576884 6.401153 3.903554 5.931368 48 H 4.648473 3.724716 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851020 6.688515 0.000000 9 N 9.807990 12.012822 7.606751 0.000000 10 C 1.318946 1.355915 6.152888 10.864209 0.000000 11 C 2.201330 1.318749 5.760661 11.720431 2.083029 12 C 2.440485 3.587387 3.289174 9.909700 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133007 10.287454 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464710 8.097737 2.300820 7.744351 7.717020 18 C 5.742073 7.617909 1.376355 6.843680 7.046253 19 C 8.883573 11.096325 6.464994 1.159436 9.994164 20 C 6.221878 8.289717 2.455755 5.377741 7.517194 21 C 7.231132 9.255799 3.729670 4.819526 8.484315 22 C 7.973839 10.081026 4.867850 3.501386 9.183039 23 C 7.832060 10.037448 5.070809 2.586411 9.013143 24 C 6.911549 9.155975 4.228662 3.501481 8.109362 25 C 6.047898 8.245630 2.849227 4.820530 7.316973 26 C 3.619715 4.165591 4.409664 11.309560 4.257384 27 C 3.999039 4.543959 5.166956 11.523269 4.468950 28 C 4.960930 4.962656 6.509670 12.847507 5.122911 29 C 5.548086 5.067735 7.178360 13.907607 5.570604 30 C 5.277849 4.721636 6.658256 13.739234 5.396379 31 C 4.364516 4.257589 5.336226 12.502408 4.760017 32 H 2.094568 2.144718 6.884000 10.893687 1.077452 33 H 3.224338 2.147066 6.088769 12.467186 3.140598 34 H 3.498956 5.419229 1.960036 8.142845 4.746552 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352389 8.954732 3.340584 7.705764 8.583077 37 H 7.627520 9.513507 4.076026 5.620161 8.860611 38 H 8.843800 10.900981 5.825753 3.483337 10.020861 39 H 7.088648 9.347298 4.861748 3.484027 8.221205 40 H 5.504822 7.690540 2.492039 5.631846 6.768322 41 H 3.953461 4.920327 4.918827 10.748129 4.542338 42 H 6.459385 5.753506 8.246826 14.915408 6.336254 43 H 6.033128 5.189927 7.413491 14.629179 6.054657 44 H 3.283956 3.899512 3.763502 10.633272 4.107162 45 H 2.619193 4.195461 2.695979 8.930535 3.815041 46 H 5.622617 7.075338 2.924492 9.531888 6.711384 47 H 6.651652 7.841266 3.442856 10.486659 7.717979 48 H 5.879073 6.795459 4.132712 11.228072 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695998 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892138 2.503747 1.499663 2.477768 17 C 7.053986 4.644564 4.772092 3.903874 4.682845 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730329 8.835642 8.880665 8.881277 9.192113 20 C 7.544536 5.242681 5.249535 4.912653 5.438129 21 C 8.531840 6.310351 6.508813 6.131025 6.724968 22 C 9.485884 7.381365 7.567699 7.321287 7.829313 23 C 9.564052 7.548435 7.584622 7.508221 7.869322 24 C 8.698122 6.686299 6.540813 6.558143 6.809201 25 C 7.652312 5.486150 5.286636 5.199986 5.509004 26 C 3.290234 2.527701 1.516850 2.516213 3.004205 27 C 4.024057 3.636015 2.525889 3.554998 3.567800 28 C 4.604454 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081816 2.546878 3.134167 3.707936 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824273 3.703230 4.709219 5.898729 34 H 4.706207 2.637008 1.919494 2.478743 3.008484 35 H 4.633969 2.753438 2.157452 1.089591 2.153817 36 H 7.918458 5.584711 5.821820 4.936868 5.688534 37 H 8.708453 6.490273 6.815684 6.306889 7.008873 38 H 10.312386 8.254301 8.534744 8.253610 8.805088 39 H 9.001247 7.130250 6.869239 7.025203 7.145067 40 H 7.109538 4.979126 4.551652 4.566329 4.737918 41 H 4.533143 3.895093 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037270 43 H 4.436846 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663769 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213365 46 H 6.184338 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722553 10.257518 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135355 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560239 11.425892 7.714578 32 H 7.059796 8.502706 7.734120 10.106538 8.040422 33 H 5.473837 7.181823 7.017162 11.439857 8.010376 34 H 2.469332 4.213052 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685089 8.601756 13.554557 9.808967 44 H 3.044469 4.662449 4.599489 9.534989 5.743872 45 H 2.632092 3.930141 3.455480 7.854068 4.314698 46 H 2.745148 4.782149 4.140263 8.473055 5.014227 47 H 2.699054 4.526419 4.395800 9.382491 5.560956 48 H 3.427902 5.713563 5.374887 10.150472 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999001 7.884259 6.673729 27 C 8.706274 9.618472 9.368541 8.137982 7.045792 28 C 10.083271 10.999944 10.732043 9.483134 8.411867 29 C 10.820283 11.833696 11.693544 10.504174 9.355621 30 C 10.279730 11.387007 11.407198 10.315793 9.085077 31 C 8.923788 10.050470 10.126111 9.084363 7.825474 32 H 8.968597 9.532332 9.245862 8.346931 7.705962 33 H 8.977985 10.028280 10.214280 9.379855 8.252114 34 H 5.148611 6.027081 5.843526 4.702647 3.516916 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267344 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704387 7.417411 6.422629 42 H 11.894829 12.899576 12.733649 11.524870 10.396045 43 H 10.990771 12.148254 12.253187 11.211727 9.951178 44 H 6.708154 7.877767 8.206338 7.444973 6.197162 45 H 5.311042 6.356359 6.568014 5.796255 4.630530 46 H 6.362421 7.338234 7.212560 6.061853 4.842138 47 H 6.749072 7.894654 8.044981 7.085640 5.785040 48 H 7.780548 8.868214 8.852696 7.736781 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137111 5.136019 5.710447 6.256633 6.252315 33 H 3.395667 4.310113 4.740014 4.451044 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326447 9.154171 10.513559 11.135995 10.473261 38 H 10.034362 10.646034 12.028420 12.830124 12.335302 39 H 8.099997 8.171444 9.468247 10.583401 10.535073 40 H 5.844689 6.096460 7.444660 8.443688 8.269347 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611568 4.716429 5.485159 5.324315 47 H 3.995880 4.610891 5.522438 5.912922 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715400 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390229 5.247608 0.000000 35 H 2.804533 7.004061 4.398959 3.488094 0.000000 36 H 7.763938 9.350273 8.015625 5.249464 5.199872 37 H 9.099211 9.418008 9.050784 5.696290 6.829031 38 H 10.984206 10.354158 10.832726 7.057165 8.936678 39 H 9.376433 8.350526 9.752227 4.963191 8.037914 40 H 7.066508 7.169813 7.724126 2.689798 5.584951 41 H 3.358345 5.063925 5.009579 3.154516 4.414017 42 H 3.376744 6.939965 5.224839 6.904383 5.947381 43 H 2.129402 6.930853 3.786202 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704674 2.395968 3.255695 46 H 4.353311 7.438583 6.392974 2.552150 3.054041 47 H 4.500932 8.579364 6.691772 3.836272 2.508405 48 H 3.199536 7.594382 5.775813 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844511 10.137678 7.346917 5.421285 42 H 10.993847 12.213990 13.900780 11.565372 9.465196 43 H 9.610821 11.099764 13.062884 11.484743 9.181686 44 H 5.522397 6.720044 8.685339 7.982335 5.776439 45 H 4.826686 5.504136 7.207107 6.317748 4.271531 46 H 5.799776 6.801716 8.358186 6.287579 3.971226 47 H 5.429608 6.936233 8.818149 7.500431 5.133888 48 H 6.718163 8.072206 9.856828 7.990604 5.625310 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436796 6.187905 4.651742 4.332314 47 H 4.719873 6.816331 6.074717 4.766470 4.906618 48 H 3.315581 5.103893 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841733116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443202285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000110 0.000005898 0.000002362 2 9 0.000002982 0.000004344 0.000002085 3 9 -0.000002884 -0.000002587 -0.000001340 4 8 -0.000001011 -0.000001405 -0.000000774 5 7 0.000004838 -0.000001464 0.000000279 6 7 0.000004580 -0.000003812 -0.000001239 7 7 0.000008024 -0.000003177 -0.000000371 8 7 -0.000001526 0.000001331 0.000000245 9 7 -0.000003710 -0.000007585 -0.000003427 10 6 0.000006392 -0.000004655 -0.000001106 11 6 0.000006645 -0.000001215 0.000000414 12 6 0.000003328 0.000000711 0.000000603 13 6 0.000000073 0.000000736 0.000000339 14 6 -0.000001159 0.000003326 0.000001088 15 6 -0.000004217 0.000003490 0.000000882 16 6 -0.000000805 0.000003253 0.000001235 17 6 -0.000000373 0.000004162 0.000001581 18 6 -0.000001062 0.000001899 0.000000583 19 6 -0.000003250 -0.000006048 -0.000002706 20 6 -0.000001616 -0.000000248 -0.000000253 21 6 -0.000000902 0.000000033 -0.000000077 22 6 -0.000001395 -0.000001900 -0.000000881 23 6 -0.000002647 -0.000004085 -0.000001906 24 6 -0.000003475 -0.000004309 -0.000002034 25 6 -0.000003020 -0.000002361 -0.000001317 26 6 0.000000168 0.000000799 0.000000408 27 6 -0.000001330 -0.000000954 -0.000000525 28 6 -0.000001431 -0.000000836 -0.000000468 29 6 -0.000000117 0.000000973 0.000000357 30 6 0.000001339 0.000002795 0.000001246 31 6 0.000001384 0.000002769 0.000001248 32 1 0.000006761 -0.000006942 -0.000001947 33 1 0.000006994 0.000000982 0.000001141 34 1 -0.000001389 -0.000001266 -0.000000579 35 1 -0.000000134 0.000004917 0.000001888 36 1 0.000000160 0.000005071 0.000001975 37 1 0.000000222 0.000001647 0.000000677 38 1 -0.000000760 -0.000001690 -0.000000727 39 1 -0.000004551 -0.000005976 -0.000002865 40 1 -0.000003607 -0.000002562 -0.000001431 41 1 -0.000002406 -0.000002392 -0.000001212 42 1 -0.000000255 0.000001008 0.000000350 43 1 0.000002469 0.000004225 0.000001944 44 1 0.000004173 0.000002453 0.000001416 45 1 0.000003220 0.000000069 0.000000405 46 1 -0.000005222 0.000001798 0.000000111 47 1 -0.000005191 0.000005189 0.000001436 48 1 -0.000004418 0.000003592 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008024 RMS 0.000002882 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 0.000000056 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= 9.09D-13 DEPred=-2.32D-11 R=-3.92D-02 Trust test=-3.92D-02 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.87691689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -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 0.000273 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.447288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103399 6.707354 2 9 0 -1.696999 11.031348 3.033323 3 9 0 2.321670 9.168294 -0.073682 4 8 0 1.177100 8.315077 4.493227 5 7 0 1.079512 11.286942 4.980479 6 7 0 2.365784 11.070331 5.323361 7 7 0 2.157549 13.025837 4.211451 8 7 0 -0.480711 7.326360 6.511799 9 7 0 3.577552 4.015342 12.028170 10 6 0 2.968098 12.140429 4.841983 11 6 0 0.976264 12.449059 4.316290 12 6 0 0.046940 10.313917 5.241100 13 6 0 0.063432 9.133610 4.239869 14 6 0 -1.258358 8.319589 4.396130 15 6 0 -1.263092 7.089973 3.487262 16 6 0 -1.428192 7.895642 5.824561 17 6 0 -2.170592 7.374856 8.072478 18 6 0 -0.877311 7.027772 7.795507 19 6 0 2.820991 4.525324 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209794 6.269716 10.078390 22 6 0 0.686040 5.658891 10.933816 23 6 0 1.889909 5.153193 10.432338 24 6 0 2.181803 5.265581 9.070272 25 6 0 1.276025 5.876152 8.223191 26 6 0 0.193138 9.629453 2.812231 27 6 0 1.221565 9.170868 1.995442 28 6 0 1.318243 9.627100 0.694054 29 6 0 0.425100 10.532919 0.153629 30 6 0 -0.603148 11.000370 0.960313 31 6 0 -0.697122 10.542555 2.259209 32 1 0 4.028958 12.289666 4.956903 33 1 0 0.036031 12.825309 3.949077 34 1 0 0.990440 7.853034 5.328554 35 1 0 -2.085189 8.975610 4.125583 36 1 0 -2.727390 7.232309 8.982242 37 1 0 -1.128356 6.670685 10.482276 38 1 0 0.463838 5.576360 11.987634 39 1 0 3.111389 4.873710 8.683870 40 1 0 1.495482 5.957909 7.169250 41 1 0 1.937455 8.463522 2.382125 42 1 0 0.535740 10.864243 -0.867926 43 1 0 -1.327371 11.713823 0.596299 44 1 0 -0.907521 10.831623 5.209936 45 1 0 0.199416 9.921296 6.243553 46 1 0 -0.412951 6.452167 3.721823 47 1 0 -2.178848 6.518884 3.627762 48 1 0 -1.198197 7.387812 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850268 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784838 0.000000 5 N 5.382846 3.400846 5.619268 3.013124 0.000000 6 N 6.202823 4.663904 5.722566 3.113441 1.348698 7 N 7.487724 4.497056 5.768010 4.819951 2.185708 8 N 2.551088 5.225522 7.390171 2.792943 4.523875 9 N 9.328286 12.567915 13.213061 9.001403 10.430069 10 C 7.365016 5.124884 5.780590 4.238233 2.077108 11 C 6.296688 3.286676 5.643172 4.142637 1.342506 12 C 3.966945 2.903499 5.893535 2.414941 1.442534 13 C 3.993462 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752910 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955660 4.301391 17 C 1.711817 6.243982 9.474005 4.990201 5.952147 18 C 2.538354 6.275261 8.760106 4.096683 5.467547 19 C 8.171469 11.458163 12.306801 7.973112 9.426023 20 C 3.975387 7.547046 9.487656 4.770105 6.243069 21 C 4.688071 8.632374 10.857009 6.107456 7.267982 22 C 6.059508 9.846825 11.668600 6.984100 8.201952 23 C 6.748948 10.107623 11.255395 6.765992 8.246356 24 C 6.284007 9.205103 9.942969 5.590903 7.361946 25 C 4.971932 7.896179 8.987195 4.457665 6.311137 26 C 5.204327 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741325 3.611699 2.347519 4.931170 4.929025 30 C 6.834387 2.344108 3.602805 4.781377 4.367516 31 C 5.531731 1.355701 4.055130 3.669497 3.334044 32 H 8.284730 6.170097 6.161540 4.913801 3.115324 33 H 6.208111 2.657121 5.897499 4.684050 2.125844 34 H 4.137667 4.753114 5.717188 0.972676 3.452653 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133305 10.547550 6.047205 6.851763 37 H 4.410328 8.650182 11.382837 6.624792 7.513607 38 H 6.752839 10.705409 12.721198 8.010958 9.060355 39 H 7.106810 9.641877 9.785798 5.757254 7.679400 40 H 4.915329 7.282692 7.965502 3.580322 5.776015 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888820 43 H 7.270613 2.557633 4.499343 5.745424 5.019596 44 H 3.696782 2.323965 6.411783 3.345493 2.051405 45 H 3.625323 3.890268 6.706596 2.568938 2.057891 46 H 4.223601 4.805383 5.409377 2.567832 5.214088 47 H 3.538154 4.576884 6.401150 3.903553 5.931368 48 H 4.648452 3.724711 4.678646 3.272335 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851003 6.688501 0.000000 9 N 9.807941 12.012765 7.606753 0.000000 10 C 1.318946 1.355915 6.152872 10.864151 0.000000 11 C 2.201330 1.318749 5.760649 11.720383 2.083028 12 C 2.440485 3.587388 3.289162 9.909672 3.468228 13 C 3.197760 4.419905 2.953626 9.960087 4.223812 14 C 4.643355 5.818186 2.463187 10.008027 5.714939 15 C 5.690629 6.889102 3.133021 10.287483 6.726466 16 C 4.972334 6.463633 1.301575 8.865605 6.189591 17 C 6.464742 8.097772 2.300819 7.744352 7.717054 18 C 5.742078 7.617914 1.376355 6.843682 7.046257 19 C 8.883530 11.096275 6.464996 1.159436 9.994114 20 C 6.221868 8.289706 2.455756 5.377742 7.517182 21 C 7.231169 9.255833 3.729674 4.819526 8.484352 22 C 7.973859 10.081043 4.867854 3.501386 9.183059 23 C 7.832025 10.037409 5.070811 2.586411 9.013103 24 C 6.911462 9.155888 4.228662 3.501481 8.109268 25 C 6.047816 8.245552 2.849226 4.820530 7.316888 26 C 3.619709 4.165591 4.409661 11.309555 4.257381 27 C 3.999030 4.543958 5.166956 11.523270 4.468945 28 C 4.960922 4.962654 6.509670 12.847509 5.122906 29 C 5.548081 5.067736 7.178359 13.907605 5.570600 30 C 5.277845 4.721638 6.658253 13.739226 5.396378 31 C 4.364513 4.257591 5.336222 12.502398 4.760017 32 H 2.094568 2.144718 6.883982 10.893623 1.077452 33 H 3.224338 2.147066 6.088760 12.467142 3.140598 34 H 3.498942 5.419220 1.960035 8.142842 4.746540 35 H 5.062973 5.866220 3.314875 10.914292 6.005416 36 H 7.352431 8.954777 3.340584 7.705767 8.583121 37 H 7.627601 9.513589 4.076033 5.620160 8.860697 38 H 8.843848 10.901026 5.825757 3.483337 10.020911 39 H 7.088516 9.347166 4.861746 3.484027 8.221061 40 H 5.504687 7.690416 2.492035 5.631846 6.768185 41 H 3.953452 4.920324 4.918828 10.748135 4.542331 42 H 6.459379 5.753506 8.246825 14.915407 6.336251 43 H 6.033125 5.189931 7.413488 14.629168 6.054658 44 H 3.283957 3.899513 3.763493 10.633244 4.107162 45 H 2.619196 4.195461 2.695963 8.930503 3.815043 46 H 5.622609 7.075333 2.924512 9.531927 6.711377 47 H 6.651647 7.841267 3.442870 10.486692 7.717976 48 H 5.879068 6.795459 4.132725 11.228103 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560184 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365621 2.892144 2.503748 1.499663 2.477767 17 C 7.054019 4.644592 4.772104 3.903873 4.682833 18 C 6.703062 4.263565 4.238173 3.656467 4.325930 19 C 10.730287 8.835616 8.880658 8.881282 9.192140 20 C 7.544526 5.242674 5.249535 4.912656 5.438142 21 C 8.531870 6.310376 6.508830 6.131031 6.724971 22 C 9.485898 7.381378 7.567711 7.321293 7.829322 23 C 9.564018 7.548415 7.584616 7.508225 7.869346 24 C 8.698047 6.686247 6.540790 6.558146 6.809237 25 C 7.652244 5.486099 5.286612 5.199988 5.509038 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024058 3.636015 2.525888 3.554996 3.567797 28 C 4.604454 4.771117 3.793533 4.696150 4.571905 29 C 4.615530 5.106205 4.334308 5.072640 5.081041 30 C 3.981937 4.383944 3.832050 4.406895 4.702361 31 C 3.265970 3.081814 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703235 4.709226 5.898735 34 H 4.706200 2.637003 1.919493 2.478745 3.008493 35 H 4.633974 2.753438 2.157452 1.089591 2.153816 36 H 7.918500 5.584744 5.821833 4.936867 5.688518 37 H 8.708526 6.490331 6.815717 6.306897 7.008864 38 H 10.312424 8.254330 8.534765 8.253617 8.805091 39 H 9.001135 7.130174 6.869202 7.025203 7.145113 40 H 7.109430 4.979041 4.551606 4.566329 4.737968 41 H 4.533142 3.895092 2.722534 3.780232 3.653966 42 H 5.438915 6.153209 5.413662 6.115909 6.037266 43 H 4.436850 5.042088 4.676263 5.095519 5.453604 44 H 2.638815 1.086271 2.183353 2.663772 4.134488 45 H 3.272220 1.087342 2.157241 2.846671 4.213367 46 H 6.184337 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714148 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257513 6.734458 27 C 4.827998 7.187681 6.529847 10.533351 7.362482 28 C 6.071487 8.466742 7.874491 11.876157 8.738690 29 C 6.522989 8.911742 8.507680 12.897964 9.517530 30 C 5.829318 8.135363 7.910536 12.681637 9.046930 31 C 4.500262 6.782296 6.560242 11.425884 7.714577 32 H 7.059798 8.502740 7.734124 10.106483 8.040409 33 H 5.473847 7.181856 7.017168 11.439818 8.010367 34 H 2.469335 4.213062 3.202406 7.087678 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598755 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847724 7.102208 6.268093 9.800312 6.919761 42 H 7.580172 9.971504 9.579681 13.920243 10.585971 43 H 6.474828 8.685098 8.601757 13.554548 9.808965 44 H 3.044478 4.662481 4.599497 9.534965 5.743868 45 H 2.632097 3.930173 3.455486 7.854039 4.314689 46 H 2.745149 4.782140 4.140272 8.473092 5.014247 47 H 2.699051 4.526396 4.395800 9.382522 5.560968 48 H 3.427901 5.713552 5.374892 10.150501 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015438 9.053644 8.998998 7.884240 6.673709 27 C 8.706292 9.618488 9.368544 8.137970 7.045777 28 C 10.083288 10.999959 10.732047 9.483123 8.411855 29 C 10.820299 11.833709 11.693544 10.504160 9.355607 30 C 10.279744 11.387018 11.407194 10.315774 9.085059 31 C 8.923802 10.050479 10.126105 9.084341 7.825453 32 H 8.968636 9.532354 9.245818 8.346829 7.705870 33 H 8.978012 10.028292 10.214249 9.379790 8.252055 34 H 5.148630 6.027096 5.843526 4.702628 3.516894 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086441 8.704393 7.417401 6.422618 42 H 11.894845 12.899590 12.733650 11.524857 10.396032 43 H 10.990784 12.148263 12.253180 11.211706 9.951159 44 H 6.708179 7.877779 8.206318 7.444927 6.197118 45 H 5.311070 6.356372 6.567989 5.796195 4.630469 46 H 6.362429 7.338250 7.212594 6.061901 4.842184 47 H 6.749064 7.894656 8.045008 7.085687 5.785085 48 H 7.780553 8.868226 8.852722 7.736817 6.467274 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137106 5.136011 5.710439 6.256628 6.252313 33 H 3.395674 4.310118 4.740020 4.451051 3.559728 34 H 3.181703 3.591621 4.973265 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234972 8.256369 9.528706 9.938643 9.113838 37 H 8.326479 9.154201 10.513588 11.136024 10.473290 38 H 10.034384 10.646057 12.028444 12.830146 12.335321 39 H 8.099964 8.171418 9.468223 10.583374 10.535041 40 H 5.844651 6.096427 7.444632 8.443658 8.269314 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263850 45 H 3.443716 4.433326 5.668798 6.124720 5.451709 46 H 3.360037 3.611560 4.716420 5.485150 5.324309 47 H 3.995878 4.610888 5.522435 5.912919 5.448103 48 H 2.664136 3.038785 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933280 4.152841 0.000000 34 H 4.416138 5.390215 5.247606 0.000000 35 H 2.804533 7.004060 4.398967 3.488095 0.000000 36 H 7.763949 9.350318 8.015665 5.249475 5.199871 37 H 9.099241 9.418098 9.050850 5.696323 6.829037 38 H 10.984224 10.354213 10.832759 7.057187 8.936681 39 H 9.376398 8.350367 9.752129 4.963159 8.037909 40 H 7.066470 7.169666 7.724033 2.689745 5.584947 41 H 3.358345 5.063915 5.009584 3.154517 4.414017 42 H 3.376745 6.939959 5.224846 6.904383 5.947381 43 H 2.129402 6.930853 3.786211 6.532395 4.530778 44 H 2.972309 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704674 2.395964 3.255693 46 H 4.353306 7.438573 6.392978 2.552160 3.054041 47 H 4.500931 8.579358 6.691780 3.836279 2.508405 48 H 3.199532 7.594377 5.775819 3.651992 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844541 10.137704 7.346895 5.421254 42 H 10.993852 12.214018 13.900802 11.565348 9.465169 43 H 9.610831 11.099793 13.062902 11.484710 9.181652 44 H 5.522434 6.720100 8.685367 7.982267 5.776367 45 H 4.826724 5.504201 7.207139 6.317662 4.271432 46 H 5.799764 6.801711 8.358195 6.287639 3.971292 47 H 5.429579 6.936205 8.818140 7.500496 5.133959 48 H 6.718148 8.072201 9.856835 7.990650 5.625355 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715952 0.000000 45 H 4.478449 7.181602 6.118473 1.767023 0.000000 46 H 3.371164 6.436787 6.187899 4.651743 4.332317 47 H 4.719870 6.816329 6.074716 4.766473 4.906618 48 H 3.315582 5.103889 4.705185 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841159253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442628477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000004 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3007 1631. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000146 0.000005895 0.000002278 2 9 0.000002957 0.000004467 0.000002041 3 9 -0.000002908 -0.000002561 -0.000001339 4 8 -0.000001229 -0.000001379 -0.000000569 5 7 0.000004995 -0.000001153 -0.000000189 6 7 0.000004928 -0.000003866 -0.000000647 7 7 0.000007254 -0.000003211 -0.000000347 8 7 -0.000001471 0.000001317 0.000000448 9 7 -0.000003683 -0.000007655 -0.000003381 10 6 0.000006477 -0.000005141 -0.000001261 11 6 0.000006607 -0.000000726 0.000000334 12 6 0.000003168 0.000000475 0.000000612 13 6 0.000000440 0.000000830 0.000000333 14 6 -0.000001206 0.000003212 0.000001200 15 6 -0.000004188 0.000003464 0.000000871 16 6 -0.000001046 0.000003304 0.000001118 17 6 -0.000000111 0.000004243 0.000001650 18 6 -0.000001159 0.000001694 0.000000563 19 6 -0.000003275 -0.000005989 -0.000002760 20 6 -0.000001689 -0.000000164 -0.000000288 21 6 -0.000000806 0.000000018 -0.000000098 22 6 -0.000001359 -0.000001840 -0.000000901 23 6 -0.000002786 -0.000004024 -0.000001888 24 6 -0.000003566 -0.000004315 -0.000002141 25 6 -0.000002947 -0.000002441 -0.000001246 26 6 0.000000104 0.000000901 0.000000286 27 6 -0.000001365 -0.000000908 -0.000000516 28 6 -0.000001466 -0.000000827 -0.000000511 29 6 -0.000000133 0.000001009 0.000000388 30 6 0.000001394 0.000002753 0.000001234 31 6 0.000001538 0.000002568 0.000001175 32 1 0.000006846 -0.000006917 -0.000001908 33 1 0.000007152 0.000000816 0.000001190 34 1 -0.000001365 -0.000001173 -0.000000695 35 1 -0.000000132 0.000004891 0.000001917 36 1 0.000000168 0.000005056 0.000002025 37 1 0.000000200 0.000001729 0.000000691 38 1 -0.000000745 -0.000001663 -0.000000757 39 1 -0.000004558 -0.000006021 -0.000002874 40 1 -0.000003626 -0.000002612 -0.000001424 41 1 -0.000002413 -0.000002366 -0.000001204 42 1 -0.000000256 0.000000999 0.000000375 43 1 0.000002441 0.000004241 0.000001931 44 1 0.000004251 0.000002390 0.000001447 45 1 0.000003275 0.000000103 0.000000410 46 1 -0.000005265 0.000001813 0.000000095 47 1 -0.000005182 0.000005194 0.000001432 48 1 -0.000004409 0.000003572 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007655 RMS 0.000002883 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 0.000000058 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 1.18D-11 DEPred=-2.45D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.33876923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.585718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902677 8.103439 6.707367 2 9 0 -1.697008 11.031331 3.033307 3 9 0 2.321698 9.168306 -0.073667 4 8 0 1.177110 8.315094 4.493240 5 7 0 1.079485 11.286961 4.980479 6 7 0 2.365758 11.070370 5.323375 7 7 0 2.157504 13.025867 4.211452 8 7 0 -0.480708 7.326350 6.511796 9 7 0 3.577532 4.015280 12.028149 10 6 0 2.968060 12.140474 4.841994 11 6 0 0.976226 12.449073 4.316284 12 6 0 0.046925 10.313924 5.241098 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319581 4.396128 15 6 0 -1.263065 7.089959 3.487268 16 6 0 -1.428185 7.895643 5.824562 17 6 0 -2.170573 7.374897 8.072492 18 6 0 -0.877302 7.027783 7.795510 19 6 0 2.820976 4.525276 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209757 6.269775 10.078401 22 6 0 0.686070 5.658935 10.933822 23 6 0 1.889901 5.153162 10.432327 24 6 0 2.181764 5.265491 9.070250 25 6 0 1.275991 5.876077 8.223173 26 6 0 0.193145 9.629453 2.812232 27 6 0 1.221581 9.170876 1.995450 28 6 0 1.318262 9.627104 0.694061 29 6 0 0.425113 10.532912 0.153628 30 6 0 -0.603144 11.000355 0.960304 31 6 0 -0.697121 10.542545 2.259201 32 1 0 4.028917 12.289727 4.956922 33 1 0 0.035990 12.825306 3.949061 34 1 0 0.990445 7.853044 5.328563 35 1 0 -2.085184 8.975593 4.125573 36 1 0 -2.727364 7.232367 8.982263 37 1 0 -1.128288 6.670803 10.482298 38 1 0 0.463894 5.576450 11.987649 39 1 0 3.111320 4.873562 8.683835 40 1 0 1.495423 5.957790 7.169223 41 1 0 1.937476 8.463539 2.382141 42 1 0 0.535756 10.864234 -0.867928 43 1 0 -1.327373 11.713800 0.596283 44 1 0 -0.907542 10.831617 5.209930 45 1 0 0.199403 9.921306 6.243553 46 1 0 -0.412921 6.452161 3.721840 47 1 0 -2.178818 6.518865 3.627763 48 1 0 -1.198162 7.387792 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850248 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382804 3.400844 5.619270 3.013126 0.000000 6 N 6.202784 4.663904 5.722574 3.113448 1.348698 7 N 7.487678 4.497050 5.768014 4.819954 2.185708 8 N 2.551088 5.225529 7.390170 2.792945 4.523889 9 N 9.328285 12.567933 13.213053 9.001405 10.430112 10 C 7.364973 5.124881 5.780596 4.238239 2.077108 11 C 6.296642 3.286670 5.643173 4.142638 1.342506 12 C 3.966906 2.903501 5.893536 2.414940 1.442534 13 C 3.993447 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066479 5.789313 2.437398 3.822601 15 C 3.752933 3.991090 5.463544 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243970 9.474003 4.990190 5.952114 18 C 2.538353 6.275260 8.760103 4.096678 5.467542 19 C 8.171467 11.458178 12.306793 7.973113 9.426061 20 C 3.975386 7.547051 9.487651 4.770101 6.243079 21 C 4.688072 8.632362 10.856990 6.107434 7.267951 22 C 6.059508 9.846819 11.668582 6.984083 8.201936 23 C 6.748946 10.107635 11.255387 6.765992 8.246387 24 C 6.284004 9.205132 9.942976 5.590923 7.362020 25 C 4.971929 7.896206 8.987204 4.457688 6.311207 26 C 5.204316 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021822 4.602774 29 C 7.741319 3.611699 2.347519 4.931171 4.929025 30 C 6.834377 2.344107 3.602805 4.781377 4.367516 31 C 5.531717 1.355701 4.055129 3.669497 3.334044 32 H 8.284688 6.170094 6.161550 4.913808 3.115323 33 H 6.208063 2.657110 5.897496 4.684047 2.125843 34 H 4.137657 4.753115 5.717188 0.972676 3.452662 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133291 10.547548 6.047193 6.851723 37 H 4.410330 8.650151 11.382809 6.624754 7.513534 38 H 6.752841 10.705394 12.721172 8.010931 9.060315 39 H 7.106806 9.641919 9.785815 5.757291 7.679511 40 H 4.915323 7.282735 7.965526 3.580376 5.776129 41 H 6.501103 4.497448 2.583664 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270601 2.557632 4.499343 5.745425 5.019595 44 H 3.696733 2.323968 6.411786 3.345491 2.051405 45 H 3.625282 3.890271 6.706595 2.568935 2.057891 46 H 4.223621 4.805388 5.409387 2.567834 5.214091 47 H 3.538193 4.576884 6.401154 3.903554 5.931368 48 H 4.648474 3.724716 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851021 6.688515 0.000000 9 N 9.807991 12.012823 7.606751 0.000000 10 C 1.318946 1.355915 6.152888 10.864211 0.000000 11 C 2.201330 1.318749 5.760661 11.720432 2.083029 12 C 2.440485 3.587387 3.289174 9.909701 3.468227 13 C 3.197764 4.419905 2.953631 9.960096 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889103 3.133007 10.287453 6.726470 16 C 4.972332 6.463627 1.301575 8.865603 6.189588 17 C 6.464709 8.097736 2.300820 7.744351 7.717020 18 C 5.742073 7.617908 1.376355 6.843680 7.046253 19 C 8.883575 11.096326 6.464994 1.159436 9.994166 20 C 6.221879 8.289717 2.455755 5.377741 7.517195 21 C 7.231132 9.255798 3.729670 4.819526 8.484314 22 C 7.973839 10.081025 4.867850 3.501386 9.183039 23 C 7.832061 10.037449 5.070809 2.586411 9.013145 24 C 6.911551 9.155978 4.228662 3.501481 8.109365 25 C 6.047900 8.245633 2.849227 4.820530 7.316976 26 C 3.619714 4.165591 4.409664 11.309560 4.257383 27 C 3.999038 4.543960 5.166957 11.523269 4.468950 28 C 4.960929 4.962656 6.509670 12.847507 5.122910 29 C 5.548085 5.067735 7.178360 13.907607 5.570602 30 C 5.277848 4.721635 6.658256 13.739234 5.396377 31 C 4.364516 4.257588 5.336226 12.502408 4.760016 32 H 2.094568 2.144718 6.884000 10.893690 1.077452 33 H 3.224338 2.147066 6.088769 12.467187 3.140598 34 H 3.498957 5.419230 1.960036 8.142845 4.746553 35 H 5.062975 5.866217 3.314876 10.914293 6.005415 36 H 7.352389 8.954731 3.340584 7.705763 8.583076 37 H 7.627518 9.513505 4.076026 5.620161 8.860610 38 H 8.843799 10.900980 5.825752 3.483337 10.020860 39 H 7.088652 9.347302 4.861748 3.484027 8.221209 40 H 5.504826 7.690544 2.492039 5.631846 6.768326 41 H 3.953461 4.920328 4.918828 10.748129 4.542337 42 H 6.459384 5.753506 8.246826 14.915408 6.336253 43 H 6.033127 5.189926 7.413491 14.629179 6.054656 44 H 3.283956 3.899512 3.763501 10.633272 4.107162 45 H 2.619193 4.195461 2.695979 8.930536 3.815041 46 H 5.622617 7.075338 2.924492 9.531888 6.711384 47 H 6.651652 7.841266 3.442855 10.486658 7.717979 48 H 5.879073 6.795460 4.132712 11.228072 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695998 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892138 2.503747 1.499663 2.477768 17 C 7.053985 4.644563 4.772092 3.903874 4.682845 18 C 6.703057 4.263559 4.238170 3.656465 4.325926 19 C 10.730330 8.835642 8.880665 8.881277 9.192112 20 C 7.544536 5.242681 5.249535 4.912653 5.438129 21 C 8.531839 6.310350 6.508812 6.131025 6.724968 22 C 9.485883 7.381364 7.567698 7.321287 7.829313 23 C 9.564052 7.548435 7.584622 7.508221 7.869322 24 C 8.698124 6.686300 6.540814 6.558143 6.809201 25 C 7.652314 5.486151 5.286637 5.199986 5.509003 26 C 3.290235 2.527701 1.516850 2.516213 3.004205 27 C 4.024058 3.636015 2.525889 3.554998 3.567800 28 C 4.604454 4.771118 3.793533 4.696152 4.571910 29 C 4.615529 5.106206 4.334308 5.072641 5.081046 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081816 2.546878 3.134167 3.707936 32 H 3.123257 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824273 3.703230 4.709219 5.898729 34 H 4.706207 2.637008 1.919494 2.478742 3.008484 35 H 4.633969 2.753438 2.157452 1.089591 2.153817 36 H 7.918457 5.584710 5.821819 4.936868 5.688534 37 H 8.708450 6.490272 6.815683 6.306888 7.008873 38 H 10.312384 8.254300 8.534743 8.253609 8.805088 39 H 9.001250 7.130252 6.869240 7.025203 7.145066 40 H 7.109541 4.979127 4.551653 4.566329 4.737917 41 H 4.533143 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037271 43 H 4.436846 5.042089 4.676264 5.095519 5.453608 44 H 2.638816 1.086271 2.183353 2.663769 4.134485 45 H 3.272220 1.087342 2.157241 2.846672 4.213365 46 H 6.184339 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722553 10.257518 6.734457 27 C 4.827998 7.187676 6.529843 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897966 9.517528 30 C 5.829317 8.135355 7.910534 12.681643 9.046931 31 C 4.500260 6.782286 6.560239 11.425892 7.714578 32 H 7.059797 8.502705 7.734121 10.106541 8.040423 33 H 5.473837 7.181822 7.017161 11.439857 8.010376 34 H 2.469332 4.213052 3.202400 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598751 2.934346 37 H 4.825420 2.718321 2.721995 4.570514 2.155849 38 H 6.851442 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667717 3.397246 40 H 3.756444 4.032816 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685089 8.601755 13.554557 9.808967 44 H 3.044468 4.662448 4.599489 9.534989 5.743872 45 H 2.632092 3.930140 3.455480 7.854069 4.314698 46 H 2.745148 4.782149 4.140263 8.473055 5.014226 47 H 2.699054 4.526420 4.395800 9.382491 5.560956 48 H 3.427902 5.713563 5.374887 10.150472 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015421 9.053631 8.999001 7.884260 6.673730 27 C 8.706274 9.618472 9.368541 8.137983 7.045792 28 C 10.083270 10.999943 10.732043 9.483134 8.411867 29 C 10.820283 11.833696 11.693544 10.504175 9.355622 30 C 10.279729 11.387007 11.407198 10.315794 9.085078 31 C 8.923787 10.050469 10.126111 9.084364 7.825475 32 H 8.968597 9.532333 9.245864 8.346935 7.705965 33 H 8.977983 10.028279 10.214280 9.379857 8.252116 34 H 5.148611 6.027081 5.843526 4.702647 3.516917 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267344 5.289222 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086423 8.704387 7.417411 6.422630 42 H 11.894829 12.899576 12.733649 11.524870 10.396046 43 H 10.990771 12.148254 12.253187 11.211728 9.951179 44 H 6.708153 7.877766 8.206337 7.444974 6.197163 45 H 5.311041 6.356358 6.568014 5.796256 4.630531 46 H 6.362421 7.338234 7.212560 6.061853 4.842137 47 H 6.749072 7.894655 8.044980 7.085639 5.785039 48 H 7.780548 8.868214 8.852696 7.736780 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137110 5.136018 5.710446 6.256631 6.252314 33 H 3.395667 4.310114 4.740016 4.451045 3.559721 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326446 9.154170 10.513558 11.135994 10.473260 38 H 10.034362 10.646033 12.028419 12.830124 12.335301 39 H 8.099998 8.171445 9.468247 10.583401 10.535074 40 H 5.844691 6.096461 7.444661 8.443689 8.269348 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263855 45 H 3.443716 4.433325 5.668797 6.124720 5.451711 46 H 3.360043 3.611569 4.716429 5.485159 5.324316 47 H 3.995880 4.610891 5.522438 5.912922 5.448105 48 H 2.664137 3.038785 3.795161 4.214834 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390230 5.247609 0.000000 35 H 2.804533 7.004060 4.398958 3.488094 0.000000 36 H 7.763938 9.350272 8.015623 5.249464 5.199872 37 H 9.099210 9.418006 9.050781 5.696289 6.829031 38 H 10.984205 10.354158 10.832724 7.057164 8.936678 39 H 9.376434 8.350531 9.752229 4.963192 8.037914 40 H 7.066509 7.169818 7.724128 2.689799 5.584952 41 H 3.358345 5.063925 5.009581 3.154516 4.414017 42 H 3.376745 6.939963 5.224841 6.904383 5.947381 43 H 2.129402 6.930852 3.786202 6.532395 4.530778 44 H 2.972313 5.153516 2.540637 3.533883 2.451020 45 H 4.130951 4.682949 3.704674 2.395968 3.255695 46 H 4.353312 7.438584 6.392975 2.552150 3.054041 47 H 4.500932 8.579364 6.691772 3.836272 2.508405 48 H 3.199536 7.594382 5.775813 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769023 4.285873 4.942337 2.465913 0.000000 41 H 8.175459 8.844510 10.137678 7.346918 5.421286 42 H 10.993847 12.213989 13.900780 11.565373 9.465197 43 H 9.610821 11.099763 13.062883 11.484744 9.181687 44 H 5.522395 6.720042 8.685338 7.982336 5.776440 45 H 4.826685 5.504134 7.207105 6.317750 4.271533 46 H 5.799777 6.801716 8.358186 6.287578 3.971225 47 H 5.429609 6.936234 8.818150 7.500429 5.133886 48 H 6.718163 8.072206 9.856828 7.990603 5.625309 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715957 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436796 6.187906 4.651742 4.332314 47 H 4.719873 6.816332 6.074717 4.766469 4.906618 48 H 3.315581 5.103894 4.705191 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841837974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443307140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000004 0.000018 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3128 2663. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3143 1762. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000110 0.000005898 0.000002365 2 9 0.000002986 0.000004337 0.000002087 3 9 -0.000002882 -0.000002589 -0.000001340 4 8 -0.000001002 -0.000001411 -0.000000783 5 7 0.000004813 -0.000001490 0.000000302 6 7 0.000004565 -0.000003822 -0.000001296 7 7 0.000008074 -0.000003205 -0.000000429 8 7 -0.000001527 0.000001328 0.000000240 9 7 -0.000003709 -0.000007585 -0.000003427 10 6 0.000006381 -0.000004592 -0.000001045 11 6 0.000006651 -0.000001222 0.000000452 12 6 0.000003332 0.000000726 0.000000600 13 6 0.000000059 0.000000741 0.000000339 14 6 -0.000001157 0.000003327 0.000001080 15 6 -0.000004217 0.000003491 0.000000882 16 6 -0.000000801 0.000003256 0.000001237 17 6 -0.000000377 0.000004158 0.000001579 18 6 -0.000001060 0.000001906 0.000000589 19 6 -0.000003248 -0.000006049 -0.000002704 20 6 -0.000001614 -0.000000250 -0.000000255 21 6 -0.000000902 0.000000033 -0.000000076 22 6 -0.000001399 -0.000001901 -0.000000879 23 6 -0.000002646 -0.000004086 -0.000001903 24 6 -0.000003471 -0.000004308 -0.000002036 25 6 -0.000003028 -0.000002357 -0.000001319 26 6 0.000000160 0.000000799 0.000000412 27 6 -0.000001334 -0.000000954 -0.000000521 28 6 -0.000001433 -0.000000831 -0.000000474 29 6 -0.000000118 0.000000971 0.000000359 30 6 0.000001339 0.000002793 0.000001252 31 6 0.000001386 0.000002768 0.000001248 32 1 0.000006756 -0.000006944 -0.000001950 33 1 0.000006988 0.000000988 0.000001139 34 1 -0.000001386 -0.000001272 -0.000000574 35 1 -0.000000134 0.000004918 0.000001887 36 1 0.000000160 0.000005071 0.000001972 37 1 0.000000222 0.000001645 0.000000677 38 1 -0.000000760 -0.000001691 -0.000000729 39 1 -0.000004550 -0.000005975 -0.000002865 40 1 -0.000003607 -0.000002561 -0.000001432 41 1 -0.000002402 -0.000002396 -0.000001210 42 1 -0.000000255 0.000001008 0.000000351 43 1 0.000002469 0.000004225 0.000001944 44 1 0.000004174 0.000002456 0.000001417 45 1 0.000003219 0.000000068 0.000000403 46 1 -0.000005221 0.000001798 0.000000111 47 1 -0.000005191 0.000005190 0.000001436 48 1 -0.000004418 0.000003593 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008074 RMS 0.000002882 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 0.000000061 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.41D-11 DEPred=-2.59D-11 R=-9.32D-01 Trust test=-9.32D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.94504430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Quartic linear search produced a step of -0.75270. Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 -0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60861 0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 A1 1.56211 0.00000 -0.00000 0.00000 -0.00000 1.56211 A2 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 -0.00000 0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 -0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 -0.00000 0.00000 -0.00000 2.01145 A10 2.12126 0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 0.00000 -0.00000 1.97128 A16 1.87789 0.00000 -0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 -0.00000 0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 -0.00000 0.00000 1.90079 A25 1.93955 -0.00000 -0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 -0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 -0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A31 1.91159 0.00000 -0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 -0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 -0.00000 0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 0.00000 2.09489 A59 2.09453 -0.00000 -0.00000 0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 -0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 -0.00000 0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 0.00000 -0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 -0.00000 0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 -0.00000 0.00000 2.04479 A69 2.08938 -0.00000 -0.00000 0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 0.00000 2.09047 A71 2.10334 0.00000 -0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 -0.00000 0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 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-0.00448 D118 3.13435 0.00000 -0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 -0.00000 0.00000 -0.00000 -3.13702 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 0.000036 0.000004 NO Predicted change in Energy=-2.458596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103405 6.707356 2 9 0 -1.696999 11.031344 3.033320 3 9 0 2.321678 9.168298 -0.073679 4 8 0 1.177103 8.315078 4.493229 5 7 0 1.079506 11.286946 4.980478 6 7 0 2.365780 11.070339 5.323360 7 7 0 2.157535 13.025845 4.211452 8 7 0 -0.480710 7.326358 6.511798 9 7 0 3.577546 4.015328 12.028167 10 6 0 2.968088 12.140440 4.841981 11 6 0 0.976252 12.449062 4.316291 12 6 0 0.046938 10.313917 5.241100 13 6 0 0.063434 9.133609 4.239869 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263089 7.089970 3.487262 16 6 0 -1.428190 7.895641 5.824561 17 6 0 -2.170588 7.374864 8.072481 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820987 4.525314 11.312748 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209785 6.269730 10.078393 22 6 0 0.686046 5.658902 10.933818 23 6 0 1.889907 5.153187 10.432336 24 6 0 2.181794 5.265561 9.070268 25 6 0 1.276018 5.876135 8.223187 26 6 0 0.193141 9.629452 2.812231 27 6 0 1.221569 9.170869 1.995443 28 6 0 1.318249 9.627101 0.694055 29 6 0 0.425105 10.532918 0.153629 30 6 0 -0.603145 11.000367 0.960312 31 6 0 -0.697120 10.542553 2.259207 32 1 0 4.028948 12.289681 4.956901 33 1 0 0.036017 12.825308 3.949079 34 1 0 0.990442 7.853036 5.328556 35 1 0 -2.085187 8.975607 4.125583 36 1 0 -2.727384 7.232320 8.982247 37 1 0 -1.128340 6.670712 10.482281 38 1 0 0.463850 5.576382 11.987638 39 1 0 3.111373 4.873676 8.683863 40 1 0 1.495470 5.957883 7.169245 41 1 0 1.937460 8.463525 2.382128 42 1 0 0.535745 10.864243 -0.867926 43 1 0 -1.327369 11.713819 0.596296 44 1 0 -0.907524 10.831619 5.209937 45 1 0 0.199416 9.921296 6.243553 46 1 0 -0.412947 6.452166 3.721822 47 1 0 -2.178844 6.518881 3.627763 48 1 0 -1.198195 7.387809 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382838 3.400844 5.619267 3.013127 0.000000 6 N 6.202818 4.663902 5.722564 3.113444 1.348698 7 N 7.487714 4.497050 5.768012 4.819955 2.185708 8 N 2.551088 5.225523 7.390171 2.792943 4.523877 9 N 9.328286 12.567919 13.213061 9.001404 10.430079 10 C 7.365009 5.124879 5.780587 4.238237 2.077108 11 C 6.296678 3.286672 5.643174 4.142641 1.342506 12 C 3.966938 2.903500 5.893535 2.414941 1.442534 13 C 3.993460 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789313 2.437397 3.822601 15 C 3.752913 3.991086 5.463543 2.909879 5.033095 16 C 1.731084 4.206652 7.104252 2.955659 4.301390 17 C 1.711817 6.243979 9.474005 4.990198 5.952140 18 C 2.538353 6.275261 8.760106 4.096682 5.467546 19 C 8.171468 11.458166 12.306801 7.973112 9.426032 20 C 3.975386 7.547047 9.487655 4.770104 6.243070 21 C 4.688071 8.632371 10.857005 6.107451 7.267975 22 C 6.059508 9.846823 11.668597 6.984096 8.201948 23 C 6.748947 10.107625 11.255394 6.765992 8.246363 24 C 6.284006 9.205109 9.942972 5.590908 7.361963 25 C 4.971932 7.896185 8.987198 4.457669 6.311153 26 C 5.204326 2.363644 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741325 3.611699 2.347519 4.931170 4.929023 30 C 6.834386 2.344107 3.602805 4.781377 4.367514 31 C 5.531729 1.355701 4.055130 3.669497 3.334042 32 H 8.284724 6.170092 6.161537 4.913805 3.115324 33 H 6.208098 2.657117 5.897504 4.684053 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452655 35 H 2.845102 2.360038 6.090270 3.348731 4.011037 36 H 2.442263 7.133302 10.547550 6.047203 6.851755 37 H 4.410328 8.650174 11.382831 6.624783 7.513590 38 H 6.752839 10.705405 12.721193 8.010952 9.060345 39 H 7.106809 9.641886 9.785803 5.757262 7.679425 40 H 4.915328 7.282702 7.965509 3.580334 5.776040 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498087 2.587781 5.970893 5.888819 43 H 7.270611 2.557632 4.499343 5.745425 5.019594 44 H 3.696771 2.323967 6.411784 3.345492 2.051405 45 H 3.625317 3.890269 6.706595 2.568937 2.057891 46 H 4.223605 4.805382 5.409379 2.567834 5.214089 47 H 3.538159 4.576883 6.401154 3.903554 5.931368 48 H 4.648455 3.724709 4.678651 3.272338 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688504 0.000000 9 N 9.807956 12.012780 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864169 0.000000 11 C 2.201330 1.318749 5.760650 11.720395 2.083028 12 C 2.440485 3.587388 3.289163 9.909677 3.468227 13 C 3.197761 4.419906 2.953627 9.960089 4.223812 14 C 4.643356 5.818185 2.463187 10.008026 5.714939 15 C 5.690631 6.889102 3.133021 10.287480 6.726468 16 C 4.972335 6.463632 1.301575 8.865605 6.189592 17 C 6.464738 8.097764 2.300820 7.744351 7.717049 18 C 5.742079 7.617912 1.376355 6.843681 7.046258 19 C 8.883543 11.096289 6.464996 1.159436 9.994130 20 C 6.221872 8.289708 2.455755 5.377742 7.517187 21 C 7.231163 9.255825 3.729673 4.819526 8.484346 22 C 7.973857 10.081039 4.867853 3.501386 9.183057 23 C 7.832036 10.037419 5.070810 2.586411 9.013116 24 C 6.911484 9.155910 4.228662 3.501481 8.109293 25 C 6.047837 8.245571 2.849226 4.820530 7.316910 26 C 3.619708 4.165591 4.409661 11.309556 4.257380 27 C 3.999029 4.543959 5.166956 11.523271 4.468943 28 C 4.960919 4.962655 6.509670 12.847510 5.122903 29 C 5.548077 5.067734 7.178359 13.907606 5.570595 30 C 5.277841 4.721634 6.658253 13.739228 5.396372 31 C 4.364510 4.257588 5.336223 12.502400 4.760012 32 H 2.094568 2.144718 6.883988 10.893645 1.077452 33 H 3.224338 2.147066 6.088759 12.467151 3.140598 34 H 3.498946 5.419224 1.960035 8.142843 4.746544 35 H 5.062971 5.866216 3.314875 10.914292 6.005413 36 H 7.352425 8.954766 3.340584 7.705765 8.583114 37 H 7.627585 9.513569 4.076031 5.620160 8.860679 38 H 8.843840 10.901016 5.825756 3.483337 10.020902 39 H 7.088549 9.347199 4.861746 3.484027 8.221098 40 H 5.504720 7.690446 2.492037 5.631846 6.768219 41 H 3.953452 4.920327 4.918828 10.748135 4.542331 42 H 6.459375 5.753504 8.246826 14.915408 6.336245 43 H 6.033121 5.189925 7.413489 14.629171 6.054651 44 H 3.283957 3.899511 3.763491 10.633247 4.107162 45 H 2.619196 4.195461 2.695965 8.930508 3.815043 46 H 5.622612 7.075336 2.924512 9.531924 6.711380 47 H 6.651649 7.841267 3.442868 10.486687 7.717977 48 H 5.879071 6.795461 4.132724 11.228101 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477768 17 C 7.054010 4.644585 4.772101 3.903873 4.682836 18 C 6.703059 4.263562 4.238172 3.656466 4.325931 19 C 10.730296 8.835620 8.880659 8.881281 9.192137 20 C 7.544527 5.242674 5.249534 4.912655 5.438142 21 C 8.531861 6.310369 6.508825 6.131030 6.724972 22 C 9.485893 7.381373 7.567707 7.321292 7.829323 23 C 9.564025 7.548417 7.584617 7.508225 7.869344 24 C 8.698064 6.686257 6.540795 6.558146 6.809233 25 C 7.652259 5.486108 5.286617 5.199988 5.509034 26 C 3.290237 2.527701 1.516850 2.516212 3.004204 27 C 4.024060 3.636015 2.525889 3.554997 3.567799 28 C 4.604456 4.771117 3.793533 4.696152 4.571908 29 C 4.615530 5.106205 4.334308 5.072641 5.081043 30 C 3.981935 4.383945 3.832051 4.406896 4.702362 31 C 3.265968 3.081815 2.546878 3.134167 3.707933 32 H 3.123257 4.454303 5.118616 6.635638 7.563233 33 H 1.077240 2.824274 3.703236 4.709223 5.898733 34 H 4.706203 2.637003 1.919493 2.478746 3.008494 35 H 4.633969 2.753436 2.157452 1.089591 2.153816 36 H 7.918489 5.584736 5.821830 4.936867 5.688522 37 H 8.708506 6.490316 6.815709 6.306895 7.008868 38 H 10.312413 8.254322 8.534759 8.253615 8.805093 39 H 9.001162 7.130189 6.869210 7.025204 7.145107 40 H 7.109455 4.979058 4.551616 4.566330 4.737960 41 H 4.533146 3.895092 2.722534 3.780233 3.653969 42 H 5.438915 6.153210 5.413662 6.115910 6.037267 43 H 4.436847 5.042088 4.676264 5.095519 5.453604 44 H 2.638814 1.086271 2.183353 2.663770 4.134485 45 H 3.272219 1.087342 2.157241 2.846672 4.213368 46 H 6.184338 4.175263 2.772264 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218306 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257514 6.734457 27 C 4.827999 7.187680 6.529846 10.533352 7.362481 28 C 6.071488 8.466742 7.874490 11.876157 8.738690 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135361 7.910535 12.681638 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714577 32 H 7.059800 8.502735 7.734126 10.106502 8.040416 33 H 5.473843 7.181845 7.017163 11.439825 8.010366 34 H 2.469335 4.213060 3.202405 7.087678 3.801857 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800312 6.919760 42 H 7.580173 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685096 8.601757 13.554550 9.808965 44 H 3.044474 4.662472 4.599492 9.534967 5.743865 45 H 2.632096 3.930167 3.455484 7.854043 4.314689 46 H 2.745150 4.782144 4.140274 8.473090 5.014247 47 H 2.699051 4.526400 4.395801 9.382517 5.560966 48 H 3.427902 5.713554 5.374893 10.150499 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053640 8.998998 7.884245 6.673714 27 C 8.706288 9.618485 9.368544 8.137973 7.045781 28 C 10.083284 10.999956 10.732046 9.483126 8.411858 29 C 10.820295 11.833706 11.693544 10.504164 9.355610 30 C 10.279740 11.387015 11.407194 10.315779 9.085063 31 C 8.923798 10.050477 10.126106 9.084346 7.825458 32 H 8.968632 9.532354 9.245834 8.346858 7.705895 33 H 8.978001 10.028285 10.214254 9.379803 8.252067 34 H 5.148626 6.027092 5.843526 4.702632 3.516899 35 H 6.802562 8.064264 8.377793 7.511424 6.139608 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285885 9.086438 8.704393 7.417404 6.422621 42 H 11.894841 12.899586 12.733650 11.524861 10.396036 43 H 10.990781 12.148261 12.253181 11.211711 9.951163 44 H 6.708169 7.877772 8.206319 7.444934 6.197125 45 H 5.311061 6.356367 6.567993 5.796206 4.630480 46 H 6.362432 7.338252 7.212592 6.061896 4.842179 47 H 6.749066 7.894657 8.045003 7.085679 5.785077 48 H 7.780555 8.868227 8.852720 7.736813 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710435 6.256622 6.252307 33 H 3.395675 4.310122 4.740024 4.451054 3.559729 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234970 8.256369 9.528706 9.938642 9.113836 37 H 8.326471 9.154194 10.513581 11.136017 10.473282 38 H 10.034378 10.646052 12.028438 12.830141 12.335316 39 H 8.099972 8.171425 9.468230 10.583381 10.535048 40 H 5.844660 6.096435 7.444639 8.443666 8.269322 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360037 3.611561 4.716421 5.485150 5.324308 47 H 3.995880 4.610891 5.522439 5.912922 5.448104 48 H 2.664137 3.038789 3.795163 4.214832 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715394 0.000000 33 H 2.933280 4.152841 0.000000 34 H 4.416138 5.390220 5.247607 0.000000 35 H 2.804533 7.004057 4.398961 3.488095 0.000000 36 H 7.763947 9.350311 8.015652 5.249473 5.199870 37 H 9.099233 9.418082 9.050829 5.696315 6.829034 38 H 10.984219 10.354206 10.832747 7.057182 8.936679 39 H 9.376406 8.350409 9.752151 4.963166 8.037911 40 H 7.066479 7.169704 7.724054 2.689757 5.584948 41 H 3.358345 5.063916 5.009588 3.154518 4.414018 42 H 3.376744 6.939952 5.224849 6.904383 5.947382 43 H 2.129402 6.930846 3.786210 6.532395 4.530779 44 H 2.972311 5.153516 2.540636 3.533880 2.451019 45 H 4.130950 4.682951 3.704673 2.395963 3.255693 46 H 4.353305 7.438577 6.392977 2.552162 3.054041 47 H 4.500932 8.579360 6.691777 3.836280 2.508406 48 H 3.199532 7.594380 5.775818 3.651995 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844534 10.137699 7.346901 5.421262 42 H 10.993851 12.214011 13.900797 11.565354 9.465176 43 H 9.610829 11.099785 13.062897 11.484718 9.181660 44 H 5.522423 6.720083 8.685356 7.982280 5.776381 45 H 4.826716 5.504184 7.207129 6.317679 4.271452 46 H 5.799769 6.801717 8.358198 6.287632 3.971283 47 H 5.429585 6.936211 8.818143 7.500484 5.133945 48 H 6.718151 8.072203 9.856836 7.990645 5.625350 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436787 6.187898 4.651742 4.332318 47 H 4.719874 6.816332 6.074717 4.766470 4.906619 48 H 3.315587 5.103891 4.705185 4.427657 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841229980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442699186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= 0.000004 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000002 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2758 2672. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 0.000005962 0.000002343 2 9 0.000002969 0.000004406 0.000002068 3 9 -0.000002873 -0.000002587 -0.000001360 4 8 -0.000001118 -0.000001383 -0.000000687 5 7 0.000004827 -0.000001365 0.000000036 6 7 0.000004736 -0.000003818 -0.000000998 7 7 0.000007718 -0.000003226 -0.000000430 8 7 -0.000001510 0.000001291 0.000000356 9 7 -0.000003728 -0.000007597 -0.000003435 10 6 0.000006446 -0.000004810 -0.000001117 11 6 0.000006675 -0.000000986 0.000000450 12 6 0.000003228 0.000000586 0.000000600 13 6 0.000000254 0.000000833 0.000000331 14 6 -0.000001195 0.000003259 0.000001138 15 6 -0.000004162 0.000003523 0.000000903 16 6 -0.000000914 0.000003272 0.000001168 17 6 -0.000000273 0.000004161 0.000001595 18 6 -0.000001084 0.000001826 0.000000588 19 6 -0.000003146 -0.000006101 -0.000002624 20 6 -0.000001662 -0.000000218 -0.000000263 21 6 -0.000000838 0.000000078 -0.000000107 22 6 -0.000001444 -0.000001851 -0.000000876 23 6 -0.000002756 -0.000004029 -0.000001919 24 6 -0.000003505 -0.000004298 -0.000002164 25 6 -0.000003027 -0.000002441 -0.000001298 26 6 0.000000115 0.000000846 0.000000364 27 6 -0.000001345 -0.000000942 -0.000000511 28 6 -0.000001473 -0.000000824 -0.000000461 29 6 -0.000000118 0.000000996 0.000000353 30 6 0.000001363 0.000002772 0.000001254 31 6 0.000001471 0.000002658 0.000001217 32 1 0.000006795 -0.000006928 -0.000001942 33 1 0.000007060 0.000000898 0.000001159 34 1 -0.000001400 -0.000001242 -0.000000650 35 1 -0.000000164 0.000004870 0.000001880 36 1 0.000000163 0.000005053 0.000001990 37 1 0.000000227 0.000001693 0.000000689 38 1 -0.000000746 -0.000001677 -0.000000725 39 1 -0.000004539 -0.000006007 -0.000002865 40 1 -0.000003612 -0.000002585 -0.000001418 41 1 -0.000002408 -0.000002380 -0.000001211 42 1 -0.000000255 0.000001001 0.000000361 43 1 0.000002453 0.000004232 0.000001940 44 1 0.000004204 0.000002430 0.000001445 45 1 0.000003267 0.000000082 0.000000402 46 1 -0.000005235 0.000001794 0.000000114 47 1 -0.000005187 0.000005192 0.000001426 48 1 -0.000004403 0.000003579 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007718 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000019 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= -3.59D-11 DEPred=-2.46D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.96738698D-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= 2.32587045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 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 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.639482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103426 6.707362 2 9 0 -1.697005 11.031337 3.033313 3 9 0 2.321688 9.168302 -0.073673 4 8 0 1.177107 8.315088 4.493235 5 7 0 1.079494 11.286955 4.980479 6 7 0 2.365767 11.070357 5.323370 7 7 0 2.157519 13.025857 4.211451 8 7 0 -0.480709 7.326353 6.511797 9 7 0 3.577538 4.015300 12.028157 10 6 0 2.968073 12.140460 4.841990 11 6 0 0.976239 12.449068 4.316286 12 6 0 0.046930 10.313922 5.241099 13 6 0 0.063434 9.133613 4.239870 14 6 0 -1.258351 8.319584 4.396129 15 6 0 -1.263074 7.089964 3.487266 16 6 0 -1.428187 7.895643 5.824562 17 6 0 -2.170579 7.374883 8.072487 18 6 0 -0.877305 7.027779 7.795509 19 6 0 2.820981 4.525292 11.312741 20 6 0 0.069022 6.385150 8.712402 21 6 0 -0.209770 6.269755 10.078397 22 6 0 0.686060 5.658920 10.933821 23 6 0 1.889904 5.153172 10.432331 24 6 0 2.181777 5.265521 9.070257 25 6 0 1.276002 5.876102 8.223179 26 6 0 0.193143 9.629453 2.812231 27 6 0 1.221575 9.170873 1.995447 28 6 0 1.318255 9.627102 0.694058 29 6 0 0.425108 10.532914 0.153628 30 6 0 -0.603146 11.000360 0.960307 31 6 0 -0.697122 10.542548 2.259203 32 1 0 4.028931 12.289707 4.956915 33 1 0 0.036004 12.825307 3.949067 34 1 0 0.990444 7.853041 5.328560 35 1 0 -2.085186 8.975598 4.125576 36 1 0 -2.727373 7.232347 8.982256 37 1 0 -1.128311 6.670763 10.482291 38 1 0 0.463875 5.576420 11.987644 39 1 0 3.111343 4.873611 8.683847 40 1 0 1.495443 5.957830 7.169232 41 1 0 1.937469 8.463534 2.382135 42 1 0 0.535750 10.864237 -0.867928 43 1 0 -1.327372 11.713808 0.596288 44 1 0 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6.243974 9.474003 4.990194 5.952125 18 C 2.538353 6.275261 8.760104 4.096680 5.467544 19 C 8.171468 11.458173 12.306797 7.973113 9.426049 20 C 3.975386 7.547050 9.487653 4.770103 6.243076 21 C 4.688071 8.632366 10.856997 6.107442 7.267962 22 C 6.059508 9.846821 11.668588 6.984089 8.201942 23 C 6.748947 10.107631 11.255391 6.765992 8.246378 24 C 6.284005 9.205122 9.942974 5.590917 7.361996 25 C 4.971930 7.896197 8.987201 4.457680 6.311184 26 C 5.204320 2.363644 3.615496 2.349790 2.869535 27 C 6.352252 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602773 29 C 7.741321 3.611699 2.347519 4.931170 4.929025 30 C 6.834380 2.344107 3.602805 4.781377 4.367516 31 C 5.531721 1.355701 4.055130 3.669497 3.334044 32 H 8.284702 6.170095 6.161547 4.913806 3.115324 33 H 6.208079 2.657114 5.897497 4.684049 2.125844 34 H 4.137660 4.753115 5.717188 0.972676 3.452659 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133295 10.547548 6.047197 6.851737 37 H 4.410329 8.650161 11.382818 6.624767 7.513558 38 H 6.752840 10.705399 12.721181 8.010941 9.060329 39 H 7.106808 9.641905 9.785810 5.757279 7.679474 40 H 4.915325 7.282721 7.965519 3.580358 5.776091 41 H 6.501103 4.497448 2.583663 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888821 43 H 7.270605 2.557632 4.499343 5.745425 5.019595 44 H 3.696749 2.323967 6.411785 3.345492 2.051405 45 H 3.625295 3.890269 6.706596 2.568936 2.057891 46 H 4.223614 4.805386 5.409383 2.567833 5.214089 47 H 3.538180 4.576884 6.401152 3.903553 5.931368 48 H 4.648467 3.724714 4.678646 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688511 0.000000 9 N 9.807976 12.012805 7.606752 0.000000 10 C 1.318946 1.355915 6.152883 10.864192 0.000000 11 C 2.201330 1.318749 5.760658 11.720416 2.083028 12 C 2.440485 3.587388 3.289170 9.909692 3.468228 13 C 3.197763 4.419905 2.953630 9.960093 4.223814 14 C 4.643357 5.818185 2.463186 10.008024 5.714941 15 C 5.690632 6.889102 3.133012 10.287463 6.726469 16 C 4.972332 6.463629 1.301575 8.865604 6.189589 17 C 6.464721 8.097749 2.300820 7.744351 7.717032 18 C 5.742075 7.617911 1.376355 6.843681 7.046255 19 C 8.883561 11.096310 6.464995 1.159436 9.994150 20 C 6.221876 8.289714 2.455755 5.377741 7.517192 21 C 7.231145 9.255810 3.729671 4.819526 8.484328 22 C 7.973847 10.081032 4.867852 3.501386 9.183047 23 C 7.832050 10.037436 5.070809 2.586412 9.013132 24 C 6.911522 9.155949 4.228662 3.501481 8.109333 25 C 6.047873 8.245606 2.849227 4.820530 7.316947 26 C 3.619713 4.165591 4.409663 11.309559 4.257383 27 C 3.999035 4.543959 5.166956 11.523270 4.468949 28 C 4.960926 4.962655 6.509670 12.847509 5.122909 29 C 5.548084 5.067735 7.178360 13.907607 5.570602 30 C 5.277846 4.721636 6.658255 13.739232 5.396377 31 C 4.364515 4.257589 5.336225 12.502405 4.760016 32 H 2.094568 2.144718 6.883995 10.893669 1.077452 33 H 3.224338 2.147066 6.088766 12.467172 3.140598 34 H 3.498952 5.419227 1.960036 8.142845 4.746549 35 H 5.062974 5.866218 3.314876 10.914293 6.005416 36 H 7.352404 8.954747 3.340584 7.705765 8.583092 37 H 7.627547 9.513533 4.076028 5.620161 8.860639 38 H 8.843817 10.900996 5.825754 3.483337 10.020878 39 H 7.088607 9.347257 4.861747 3.484027 8.221161 40 H 5.504780 7.690502 2.492038 5.631846 6.768279 41 H 3.953458 4.920327 4.918828 10.748132 4.542336 42 H 6.459382 5.753505 8.246826 14.915408 6.336252 43 H 6.033126 5.189927 7.413490 14.629176 6.054656 44 H 3.283957 3.899512 3.763499 10.633263 4.107162 45 H 2.619194 4.195461 2.695974 8.930525 3.815042 46 H 5.622614 7.075336 2.924498 9.531901 6.711382 47 H 6.651650 7.841266 3.442860 10.486669 7.717978 48 H 5.879071 6.795459 4.132716 11.228082 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053996 4.644573 4.772096 3.903873 4.682841 18 C 6.703059 4.263561 4.238171 3.656465 4.325927 19 C 10.730316 8.835634 8.880663 8.881279 9.192121 20 C 7.544533 5.242679 5.249535 4.912654 5.438133 21 C 8.531850 6.310359 6.508818 6.131027 6.724969 22 C 9.485889 7.381369 7.567703 7.321289 7.829316 23 C 9.564042 7.548429 7.584620 7.508222 7.869330 24 C 8.698099 6.686283 6.540806 6.558144 6.809213 25 C 7.652291 5.486134 5.286629 5.199987 5.509014 26 C 3.290236 2.527701 1.516850 2.516212 3.004204 27 C 4.024058 3.636015 2.525889 3.554997 3.567799 28 C 4.604454 4.771118 3.793533 4.696151 4.571908 29 C 4.615529 5.106206 4.334308 5.072641 5.081044 30 C 3.981935 4.383945 3.832051 4.406896 4.702364 31 C 3.265967 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118617 6.635639 7.563234 33 H 1.077240 2.824274 3.703232 4.709221 5.898731 34 H 4.706205 2.637006 1.919493 2.478743 3.008486 35 H 4.633971 2.753438 2.157452 1.089591 2.153817 36 H 7.918471 5.584721 5.821824 4.936868 5.688529 37 H 8.708476 6.490292 6.815695 6.306891 7.008870 38 H 10.312398 8.254310 8.534751 8.253612 8.805089 39 H 9.001212 7.130226 6.869228 7.025203 7.145082 40 H 7.109504 4.979099 4.551638 4.566329 4.737934 41 H 4.533144 3.895093 2.722534 3.780233 3.653968 42 H 5.438914 6.153210 5.413662 6.115910 6.037269 43 H 4.436847 5.042088 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184338 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827998 7.187677 6.529845 10.533351 7.362480 28 C 6.071488 8.466739 7.874489 11.876156 8.738689 29 C 6.522989 8.911739 8.507679 12.897966 9.517529 30 C 5.829317 8.135357 7.910534 12.681642 9.046931 31 C 4.500260 6.782289 6.560240 11.425890 7.714578 32 H 7.059797 8.502717 7.734122 10.106523 8.040419 33 H 5.473840 7.181833 7.017163 11.439845 8.010373 34 H 2.469333 4.213056 3.202403 7.087680 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718319 2.721995 4.570514 2.155849 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847725 7.102205 6.268091 9.800309 6.919758 42 H 7.580172 9.971501 9.579680 13.920244 10.585970 43 H 6.474827 8.685092 8.601756 13.554555 9.808966 44 H 3.044471 4.662459 4.599492 9.534981 5.743871 45 H 2.632093 3.930151 3.455482 7.854059 4.314695 46 H 2.745148 4.782146 4.140266 8.473067 5.014233 47 H 2.699053 4.526411 4.395800 9.382501 5.560959 48 H 3.427902 5.713559 5.374889 10.150482 6.474973 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.999000 7.884254 6.673723 27 C 8.706280 9.618478 9.368543 8.137979 7.045787 28 C 10.083276 10.999949 10.732045 9.483131 8.411863 29 C 10.820288 11.833701 11.693544 10.504170 9.355617 30 C 10.279734 11.387011 11.407197 10.315787 9.085072 31 C 8.923792 10.050473 10.126109 9.084356 7.825468 32 H 8.968611 9.532341 9.245850 8.346901 7.705934 33 H 8.977993 10.028283 10.214270 9.379835 8.252096 34 H 5.148618 6.027086 5.843526 4.702641 3.516910 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909714 4.235068 5.267345 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285876 9.086430 8.704390 7.417408 6.422626 42 H 11.894835 12.899581 12.733650 11.524866 10.396042 43 H 10.990775 12.148257 12.253185 11.211721 9.951172 44 H 6.708162 7.877770 8.206331 7.444959 6.197148 45 H 5.311051 6.356363 6.568006 5.796236 4.630510 46 H 6.362424 7.338239 7.212571 6.061869 4.842152 47 H 6.749069 7.894655 8.044989 7.085654 5.785054 48 H 7.780550 8.868218 8.852705 7.736792 6.467252 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137109 5.136016 5.710444 6.256630 6.252313 33 H 3.395670 4.310116 4.740017 4.451048 3.559723 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234965 8.256365 9.528703 9.938639 9.113831 37 H 8.326457 9.154181 10.513568 11.136004 10.473270 38 H 10.034369 10.646042 12.028428 12.830131 12.335308 39 H 8.099987 8.171437 9.468240 10.583393 10.535063 40 H 5.844678 6.096450 7.444651 8.443679 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443716 4.433325 5.668798 6.124720 5.451710 46 H 3.360040 3.611565 4.716426 5.485156 5.324313 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933275 4.152841 0.000000 34 H 4.416138 5.390225 5.247608 0.000000 35 H 2.804532 7.004060 4.398961 3.488094 0.000000 36 H 7.763941 9.350288 8.015637 5.249468 5.199872 37 H 9.099220 9.418038 9.050804 5.696301 6.829033 38 H 10.984212 10.354178 10.832736 7.057173 8.936679 39 H 9.376423 8.350477 9.752196 4.963182 8.037913 40 H 7.066496 7.169768 7.724097 2.689782 5.584950 41 H 3.358345 5.063922 5.009582 3.154516 4.414017 42 H 3.376745 6.939962 5.224843 6.904383 5.947381 43 H 2.129402 6.930852 3.786205 6.532395 4.530778 44 H 2.972312 5.153516 2.540637 3.533882 2.451021 45 H 4.130950 4.682950 3.704674 2.395967 3.255695 46 H 4.353309 7.438580 6.392976 2.552152 3.054041 47 H 4.500932 8.579362 6.691775 3.836274 2.508405 48 H 3.199535 7.594380 5.775815 3.651985 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175460 8.844521 10.137687 7.346911 5.421276 42 H 10.993848 12.213999 13.900788 11.565365 9.465188 43 H 9.610824 11.099773 13.062890 11.484733 9.181675 44 H 5.522408 6.720062 8.685348 7.982314 5.776416 45 H 4.826698 5.504157 7.207117 6.317721 4.271499 46 H 5.799772 6.801714 8.358189 6.287599 3.971247 47 H 5.429599 6.936224 8.818146 7.500451 5.133910 48 H 6.718158 8.072204 9.856830 7.990619 5.625324 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715955 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371169 6.436793 6.187903 4.651742 4.332314 47 H 4.719872 6.816331 6.074717 4.766471 4.906618 48 H 3.315581 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841380924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442850112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000004 0.000009 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2363. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1711 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2608 29. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000036 0.000005905 0.000002350 2 9 0.000002959 0.000004392 0.000002084 3 9 -0.000002938 -0.000002561 -0.000001300 4 8 -0.000001060 -0.000001380 -0.000000677 5 7 0.000005053 -0.000001358 0.000000160 6 7 0.000004665 -0.000003799 -0.000001006 7 7 0.000007747 -0.000003089 -0.000000274 8 7 -0.000001526 0.000001355 0.000000391 9 7 -0.000003730 -0.000007587 -0.000003438 10 6 0.000006392 -0.000004988 -0.000001230 11 6 0.000006546 -0.000001075 0.000000297 12 6 0.000003310 0.000000680 0.000000614 13 6 0.000000189 0.000000753 0.000000374 14 6 -0.000001169 0.000003329 0.000001098 15 6 -0.000004199 0.000003430 0.000000866 16 6 -0.000000805 0.000003187 0.000001270 17 6 -0.000000248 0.000004175 0.000001626 18 6 -0.000001069 0.000001847 0.000000421 19 6 -0.000003146 -0.000006106 -0.000002616 20 6 -0.000001637 -0.000000220 -0.000000273 21 6 -0.000000883 0.000000031 -0.000000112 22 6 -0.000001442 -0.000001862 -0.000000853 23 6 -0.000002725 -0.000004032 -0.000001964 24 6 -0.000003501 -0.000004291 -0.000002135 25 6 -0.000003025 -0.000002366 -0.000001284 26 6 0.000000178 0.000000807 0.000000391 27 6 -0.000001292 -0.000000950 -0.000000587 28 6 -0.000001434 -0.000000826 -0.000000530 29 6 -0.000000117 0.000000961 0.000000408 30 6 0.000001393 0.000002783 0.000001176 31 6 0.000001371 0.000002766 0.000001193 32 1 0.000006804 -0.000006931 -0.000001924 33 1 0.000007028 0.000000946 0.000001145 34 1 -0.000001373 -0.000001248 -0.000000607 35 1 -0.000000157 0.000004914 0.000001899 36 1 0.000000155 0.000005068 0.000001989 37 1 0.000000208 0.000001657 0.000000683 38 1 -0.000000756 -0.000001702 -0.000000727 39 1 -0.000004539 -0.000005982 -0.000002856 40 1 -0.000003609 -0.000002571 -0.000001412 41 1 -0.000002413 -0.000002388 -0.000001200 42 1 -0.000000258 0.000001004 0.000000373 43 1 0.000002464 0.000004231 0.000001947 44 1 0.000004190 0.000002421 0.000001426 45 1 0.000003231 0.000000071 0.000000401 46 1 -0.000005251 0.000001812 0.000000105 47 1 -0.000005198 0.000005194 0.000001437 48 1 -0.000004417 0.000003595 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007747 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.77D-11 DEPred=-5.64D-12 R=-4.92D+00 Trust test=-4.92D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.81654968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000039 0.000004 NO Predicted change in Energy=-1.852576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902701 8.103391 6.707351 2 9 0 -1.696995 11.031353 3.033328 3 9 0 2.321664 9.168292 -0.073687 4 8 0 1.177100 8.315073 4.493224 5 7 0 1.079517 11.286939 4.980477 6 7 0 2.365791 11.070324 5.323351 7 7 0 2.157552 13.025835 4.211450 8 7 0 -0.480711 7.326362 6.511800 9 7 0 3.577553 4.015351 12.028177 10 6 0 2.968103 12.140423 4.841972 11 6 0 0.976267 12.449058 4.316293 12 6 0 0.046945 10.313915 5.241101 13 6 0 0.063433 9.133608 4.239869 14 6 0 -1.258358 8.319590 4.396131 15 6 0 -1.263097 7.089975 3.487261 16 6 0 -1.428192 7.895642 5.824562 17 6 0 -2.170595 7.374848 8.072475 18 6 0 -0.877313 7.027769 7.795506 19 6 0 2.820991 4.525332 11.312757 20 6 0 0.069019 6.385151 8.712403 21 6 0 -0.209801 6.269705 10.078388 22 6 0 0.686032 5.658883 10.933816 23 6 0 1.889909 5.153198 10.432342 24 6 0 2.181810 5.265597 9.070278 25 6 0 1.276031 5.876165 8.223195 26 6 0 0.193138 9.629453 2.812231 27 6 0 1.221562 9.170866 1.995439 28 6 0 1.318239 9.627099 0.694052 29 6 0 0.425098 10.532921 0.153630 30 6 0 -0.603147 11.000374 0.960316 31 6 0 -0.697120 10.542559 2.259211 32 1 0 4.028964 12.289657 4.956886 33 1 0 0.036032 12.825311 3.949088 34 1 0 0.990440 7.853031 5.328552 35 1 0 -2.085189 8.975613 4.125586 36 1 0 -2.727394 7.232297 8.982238 37 1 0 -1.128369 6.670663 10.482272 38 1 0 0.463825 5.576343 11.987632 39 1 0 3.111402 4.873736 8.683879 40 1 0 1.495494 5.957931 7.169256 41 1 0 1.937451 8.463518 2.382121 42 1 0 0.535737 10.864247 -0.867925 43 1 0 -1.327369 11.713830 0.596304 44 1 0 -0.907515 10.831621 5.209941 45 1 0 0.199424 9.921291 6.243553 46 1 0 -0.412957 6.452167 3.721819 47 1 0 -2.178854 6.518889 3.627762 48 1 0 -1.198203 7.387816 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850272 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646713 4.215435 4.784839 0.000000 5 N 5.382855 3.400843 5.619267 3.013126 0.000000 6 N 6.202835 4.663899 5.722559 3.113440 1.348698 7 N 7.487732 4.497050 5.768012 4.819955 2.185708 8 N 2.551088 5.225521 7.390172 2.792943 4.523873 9 N 9.328287 12.567913 13.213067 9.001405 10.430064 10 C 7.365026 5.124878 5.780583 4.238234 2.077108 11 C 6.296695 3.286672 5.643176 4.142641 1.342506 12 C 3.966953 2.903499 5.893535 2.414941 1.442534 13 C 3.993466 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066478 5.789311 2.437397 3.822601 15 C 3.752905 3.991087 5.463539 2.909878 5.033095 16 C 1.731085 4.206653 7.104251 2.955660 4.301393 17 C 1.711817 6.243984 9.474006 4.990203 5.952154 18 C 2.538354 6.275261 8.760107 4.096685 5.467549 19 C 8.171469 11.458161 12.306807 7.973114 9.426019 20 C 3.975386 7.547045 9.487658 4.770106 6.243068 21 C 4.688070 8.632376 10.857014 6.107461 7.267990 22 C 6.059507 9.846825 11.668606 6.984105 8.201957 23 C 6.748948 10.107620 11.255400 6.765993 8.246353 24 C 6.284007 9.205098 9.942971 5.590901 7.361934 25 C 4.971933 7.896174 8.987196 4.457661 6.311126 26 C 5.204330 2.363644 3.615496 2.349790 2.869533 27 C 6.352256 3.613391 2.343398 2.640698 3.661747 28 C 7.503186 4.066421 1.344167 4.021821 4.602771 29 C 7.741326 3.611699 2.347519 4.931170 4.929022 30 C 6.834389 2.344108 3.602805 4.781377 4.367513 31 C 5.531734 1.355701 4.055130 3.669497 3.334041 32 H 8.284741 6.170090 6.161530 4.913801 3.115324 33 H 6.208116 2.657120 5.897509 4.684055 2.125844 34 H 4.137670 4.753114 5.717189 0.972676 3.452653 35 H 2.845103 2.360040 6.090268 3.348731 4.011038 36 H 2.442263 7.133308 10.547551 6.047208 6.851772 37 H 4.410327 8.650186 11.382844 6.624799 7.513622 38 H 6.752838 10.705411 12.721205 8.010964 9.060364 39 H 7.106811 9.641869 9.785799 5.757249 7.679382 40 H 4.915331 7.282685 7.965501 3.580313 5.775995 41 H 6.501106 4.497448 2.583663 2.248761 3.931820 42 H 8.765272 4.498088 2.587781 5.970892 5.888818 43 H 7.270615 2.557633 4.499343 5.745425 5.019593 44 H 3.696789 2.323966 6.411784 3.345493 2.051405 45 H 3.625335 3.890268 6.706595 2.568937 2.057891 46 H 4.223596 4.805384 5.409376 2.567832 5.214088 47 H 3.538145 4.576885 6.401150 3.903553 5.931368 48 H 4.648447 3.724711 4.678645 3.272335 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851003 6.688499 0.000000 9 N 9.807940 12.012761 7.606754 0.000000 10 C 1.318946 1.355915 6.152871 10.864150 0.000000 11 C 2.201330 1.318749 5.760646 11.720377 2.083028 12 C 2.440485 3.587388 3.289159 9.909666 3.468228 13 C 3.197758 4.419906 2.953625 9.960087 4.223810 14 C 4.643354 5.818186 2.463188 10.008028 5.714938 15 C 5.690627 6.889102 3.133025 10.287490 6.726465 16 C 4.972336 6.463634 1.301575 8.865606 6.189593 17 C 6.464753 8.097779 2.300819 7.744352 7.717065 18 C 5.742083 7.617916 1.376355 6.843682 7.046263 19 C 8.883530 11.096272 6.464997 1.159436 9.994114 20 C 6.221871 8.289706 2.455756 5.377742 7.517186 21 C 7.231182 9.255842 3.729674 4.819526 8.484366 22 C 7.973870 10.081049 4.867854 3.501387 9.183070 23 C 7.832025 10.037406 5.070811 2.586412 9.013104 24 C 6.911452 9.155877 4.228662 3.501482 8.109258 25 C 6.047806 8.245541 2.849226 4.820530 7.316878 26 C 3.619704 4.165591 4.409661 11.309556 4.257376 27 C 3.999024 4.543959 5.166956 11.523274 4.468939 28 C 4.960915 4.962654 6.509670 12.847514 5.122898 29 C 5.548073 5.067733 7.178359 13.907608 5.570591 30 C 5.277837 4.721634 6.658253 13.739226 5.396369 31 C 4.364507 4.257588 5.336222 12.502398 4.760009 32 H 2.094568 2.144718 6.883983 10.893625 1.077452 33 H 3.224338 2.147066 6.088756 12.467134 3.140598 34 H 3.498941 5.419221 1.960035 8.142844 4.746540 35 H 5.062971 5.866218 3.314875 10.914292 6.005413 36 H 7.352445 8.954786 3.340584 7.705766 8.583135 37 H 7.627623 9.513606 4.076034 5.620160 8.860719 38 H 8.843865 10.901038 5.825757 3.483338 10.020929 39 H 7.088496 9.347147 4.861746 3.484028 8.221041 40 H 5.504666 7.690397 2.492035 5.631846 6.768164 41 H 3.953447 4.920327 4.918829 10.748140 4.542328 42 H 6.459371 5.753503 8.246826 14.915410 6.336241 43 H 6.033118 5.189924 7.413488 14.629168 6.054648 44 H 3.283958 3.899512 3.763488 10.633236 4.107162 45 H 2.619197 4.195461 2.695959 8.930495 3.815044 46 H 5.622608 7.075334 2.924517 9.531937 6.711376 47 H 6.651645 7.841266 3.442874 10.486701 7.717974 48 H 5.879065 6.795459 4.132728 11.228111 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365622 2.892145 2.503749 1.499663 2.477767 17 C 7.054024 4.644597 4.772106 3.903873 4.682830 18 C 6.703063 4.263565 4.238174 3.656467 4.325931 19 C 10.730282 8.835611 8.880658 8.881284 9.192147 20 C 7.544524 5.242672 5.249535 4.912656 5.438145 21 C 8.531875 6.310380 6.508833 6.131032 6.724971 22 C 9.485902 7.381379 7.567713 7.321294 7.829325 23 C 9.564014 7.548410 7.584616 7.508227 7.869352 24 C 8.698035 6.686236 6.540787 6.558147 6.809246 25 C 7.652233 5.486088 5.286608 5.199988 5.509046 26 C 3.290238 2.527701 1.516850 2.516212 3.004203 27 C 4.024062 3.636015 2.525889 3.554996 3.567796 28 C 4.604457 4.771117 3.793533 4.696150 4.571905 29 C 4.615532 5.106205 4.334308 5.072640 5.081041 30 C 3.981936 4.383944 3.832051 4.406896 4.702362 31 C 3.265968 3.081814 2.546878 3.134167 3.707933 32 H 3.123257 4.454303 5.118613 6.635635 7.563228 33 H 1.077241 2.824275 3.703238 4.709226 5.898737 34 H 4.706201 2.637001 1.919492 2.478746 3.008495 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918506 5.584750 5.821836 4.936867 5.688515 37 H 8.708538 6.490340 6.815724 6.306898 7.008862 38 H 10.312431 8.254335 8.534769 8.253618 8.805093 39 H 9.001117 7.130158 6.869196 7.025204 7.145124 40 H 7.109411 4.979023 4.551598 4.566330 4.737979 41 H 4.533147 3.895093 2.722534 3.780231 3.653966 42 H 5.438917 6.153209 5.413662 6.115909 6.037266 43 H 4.436848 5.042087 4.676264 5.095519 5.453604 44 H 2.638814 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184338 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686072 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684250 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426976 2.791333 24 C 5.521225 4.938419 3.753468 2.446478 2.417718 25 C 4.140598 3.761383 2.479113 3.709049 1.398310 26 C 3.835225 6.191983 5.722557 10.257514 6.734458 27 C 4.827999 7.187683 6.529848 10.533355 7.362484 28 C 6.071488 8.466743 7.874492 11.876161 8.738692 29 C 6.522990 8.911743 8.507681 12.897967 9.517531 30 C 5.829318 8.135364 7.910536 12.681637 9.046931 31 C 4.500262 6.782298 6.560242 11.425883 7.714577 32 H 7.059801 8.502752 7.734131 10.106485 8.040415 33 H 5.473846 7.181858 7.017166 11.439811 8.010363 34 H 2.469336 4.213065 3.202408 7.087680 3.801860 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934347 37 H 4.825425 2.718314 2.721996 4.570514 2.155850 38 H 6.851446 5.050073 4.634566 2.667642 3.396640 39 H 6.157558 5.876127 4.619405 2.667718 3.397246 40 H 3.756444 4.032824 2.677117 4.580161 2.144447 41 H 4.847725 7.102210 6.268095 9.800317 6.919763 42 H 7.580172 9.971505 9.579682 13.920246 10.585973 43 H 6.474829 8.685099 8.601758 13.554548 9.808965 44 H 3.044477 4.662484 4.599494 9.534957 5.743862 45 H 2.632099 3.930182 3.455487 7.854032 4.314686 46 H 2.745149 4.782138 4.140274 8.473101 5.014252 47 H 2.699050 4.526391 4.395801 9.382530 5.560971 48 H 3.427901 5.713549 5.374893 10.150509 6.474986 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421735 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015442 9.053647 8.998998 7.884238 6.673707 27 C 8.706297 9.618493 9.368546 8.137969 7.045776 28 C 10.083292 10.999964 10.732050 9.483123 8.411854 29 C 10.820302 11.833713 11.693546 10.504159 9.355606 30 C 10.279747 11.387020 11.407194 10.315772 9.085056 31 C 8.923805 10.050481 10.126104 9.084338 7.825450 32 H 8.968653 9.532369 9.245822 8.346819 7.705861 33 H 8.978013 10.028291 10.214243 9.379777 8.252043 34 H 5.148635 6.027100 5.843527 4.702626 3.516891 35 H 6.802564 8.064265 8.377794 7.511423 6.139607 36 H 2.909708 4.235064 5.267347 5.289229 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285894 9.086447 8.704397 7.417403 6.422618 42 H 11.894849 12.899593 12.733652 11.524857 10.396031 43 H 10.990786 12.148265 12.253180 11.211703 9.951156 44 H 6.708179 7.877777 8.206311 7.444915 6.197106 45 H 5.311074 6.356374 6.567983 5.796181 4.630455 46 H 6.362432 7.338255 7.212602 6.061912 4.842194 47 H 6.749063 7.894658 8.045014 7.085698 5.785096 48 H 7.780555 8.868229 8.852728 7.736825 6.467281 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137100 5.136003 5.710429 6.256616 6.252302 33 H 3.395679 4.310127 4.740029 4.451059 3.559734 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234974 8.256371 9.528707 9.938645 9.113839 37 H 8.326484 9.154208 10.513594 11.136029 10.473295 38 H 10.034388 10.646064 12.028450 12.830151 12.335325 39 H 8.099960 8.171416 9.468222 10.583372 10.535037 40 H 5.844645 6.096423 7.444629 8.443655 8.269309 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360036 3.611560 4.716419 5.485150 5.324308 47 H 3.995879 4.610888 5.522435 5.912920 5.448104 48 H 2.664136 3.038785 3.795159 4.214829 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715390 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390215 5.247607 0.000000 35 H 2.804533 7.004057 4.398966 3.488096 0.000000 36 H 7.763951 9.350333 8.015668 5.249478 5.199870 37 H 9.099246 9.418125 9.050857 5.696330 6.829037 38 H 10.984228 10.354236 10.832762 7.057193 8.936681 39 H 9.376393 8.350346 9.752112 4.963154 8.037909 40 H 7.066464 7.169645 7.724016 2.689736 5.584947 41 H 3.358345 5.063910 5.009593 3.154518 4.414017 42 H 3.376744 6.939946 5.224854 6.904383 5.947381 43 H 2.129402 6.930841 3.786214 6.532395 4.530779 44 H 2.972311 5.153517 2.540636 3.533879 2.451022 45 H 4.130950 4.682953 3.704672 2.395961 3.255695 46 H 4.353306 7.438571 6.392981 2.552163 3.054041 47 H 4.500932 8.579356 6.691781 3.836281 2.508406 48 H 3.199532 7.594373 5.775822 3.651995 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263275 0.000000 38 H 4.685985 2.449230 0.000000 39 H 6.304234 4.943563 4.291632 0.000000 40 H 4.769035 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844548 10.137712 7.346894 5.421251 42 H 10.993853 12.214023 13.900807 11.565346 9.465166 43 H 9.610833 11.099797 13.062905 11.484705 9.181647 44 H 5.522438 6.720106 8.685368 7.982251 5.776351 45 H 4.826733 5.504213 7.207144 6.317643 4.271411 46 H 5.799761 6.801711 8.358198 6.287653 3.971307 47 H 5.429573 6.936199 8.818139 7.500510 5.133975 48 H 6.718144 8.072200 9.856836 7.990661 5.625366 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246959 4.715954 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371163 6.436786 6.187899 4.651743 4.332317 47 H 4.719870 6.816329 6.074717 4.766472 4.906620 48 H 3.315582 5.103889 4.705185 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840604909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442074131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2752 395. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000235 0.000005879 0.000002284 2 9 0.000002991 0.000004433 0.000002037 3 9 -0.000002880 -0.000002572 -0.000001363 4 8 -0.000001222 -0.000001385 -0.000000606 5 7 0.000004816 -0.000001267 -0.000000106 6 7 0.000004865 -0.000003884 -0.000000852 7 7 0.000007461 -0.000003358 -0.000000516 8 7 -0.000001464 0.000001300 0.000000332 9 7 -0.000003697 -0.000007638 -0.000003399 10 6 0.000006465 -0.000004820 -0.000001090 11 6 0.000006707 -0.000000744 0.000000487 12 6 0.000003190 0.000000507 0.000000598 13 6 0.000000370 0.000000818 0.000000290 14 6 -0.000001199 0.000003231 0.000001210 15 6 -0.000004188 0.000003493 0.000000877 16 6 -0.000001092 0.000003375 0.000001028 17 6 -0.000000202 0.000004240 0.000001657 18 6 -0.000001157 0.000001711 0.000000695 19 6 -0.000003231 -0.000006023 -0.000002713 20 6 -0.000001671 -0.000000192 -0.000000228 21 6 -0.000000814 0.000000028 -0.000000125 22 6 -0.000001410 -0.000001825 -0.000000891 23 6 -0.000002783 -0.000004028 -0.000001890 24 6 -0.000003529 -0.000004327 -0.000002164 25 6 -0.000002987 -0.000002420 -0.000001259 26 6 0.000000081 0.000000908 0.000000262 27 6 -0.000001429 -0.000000894 -0.000000446 28 6 -0.000001419 -0.000000867 -0.000000489 29 6 -0.000000156 0.000001038 0.000000359 30 6 0.000001338 0.000002761 0.000001310 31 6 0.000001576 0.000002519 0.000001213 32 1 0.000006802 -0.000006931 -0.000001924 33 1 0.000007131 0.000000825 0.000001190 34 1 -0.000001366 -0.000001186 -0.000000692 35 1 -0.000000103 0.000004875 0.000001916 36 1 0.000000176 0.000005050 0.000002013 37 1 0.000000223 0.000001725 0.000000688 38 1 -0.000000735 -0.000001664 -0.000000745 39 1 -0.000004547 -0.000006027 -0.000002869 40 1 -0.000003620 -0.000002610 -0.000001441 41 1 -0.000002405 -0.000002369 -0.000001207 42 1 -0.000000247 0.000001004 0.000000348 43 1 0.000002446 0.000004240 0.000001926 44 1 0.000004252 0.000002406 0.000001450 45 1 0.000003271 0.000000100 0.000000415 46 1 -0.000005255 0.000001802 0.000000094 47 1 -0.000005178 0.000005195 0.000001431 48 1 -0.000004406 0.000003567 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007638 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000050 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.77D-11 DEPred=-1.85D-11 R= 9.57D-01 Trust test= 9.57D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.88059326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 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-3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70920 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 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 0.000048 0.000004 NO Predicted change in Energy=-2.829362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103434 6.707365 2 9 0 -1.697006 11.031334 3.033310 3 9 0 2.321693 9.168304 -0.073670 4 8 0 1.177109 8.315092 4.493238 5 7 0 1.079489 11.286959 4.980479 6 7 0 2.365762 11.070366 5.323373 7 7 0 2.157510 13.025863 4.211451 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577534 4.015287 12.028153 10 6 0 2.968065 12.140469 4.841993 11 6 0 0.976231 12.449071 4.316284 12 6 0 0.046927 10.313923 5.241099 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319582 4.396129 15 6 0 -1.263068 7.089961 3.487267 16 6 0 -1.428185 7.895643 5.824562 17 6 0 -2.170575 7.374891 8.072490 18 6 0 -0.877303 7.027781 7.795510 19 6 0 2.820978 4.525282 11.312737 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209762 6.269767 10.078399 22 6 0 0.686066 5.658928 10.933822 23 6 0 1.889902 5.153166 10.432328 24 6 0 2.181769 5.265503 9.070253 25 6 0 1.275996 5.876087 8.223175 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221578 9.170875 1.995449 28 6 0 1.318259 9.627103 0.694059 29 6 0 0.425111 10.532913 0.153628 30 6 0 -0.603145 11.000357 0.960305 31 6 0 -0.697121 10.542546 2.259202 32 1 0 4.028922 12.289720 4.956920 33 1 0 0.035996 12.825306 3.949063 34 1 0 0.990445 7.853043 5.328561 35 1 0 -2.085185 8.975595 4.125574 36 1 0 -2.727367 7.232358 8.982260 37 1 0 -1.128297 6.670787 10.482295 38 1 0 0.463886 5.576438 11.987647 39 1 0 3.111329 4.873581 8.683840 40 1 0 1.495431 5.957806 7.169227 41 1 0 1.937473 8.463537 2.382138 42 1 0 0.535753 10.864234 -0.867928 43 1 0 -1.327373 11.713803 0.596285 44 1 0 -0.907539 10.831618 5.209931 45 1 0 0.199405 9.921305 6.243553 46 1 0 -0.412925 6.452162 3.721838 47 1 0 -2.178821 6.518868 3.627763 48 1 0 -1.198166 7.387795 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850250 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215435 4.784840 0.000000 5 N 5.382809 3.400844 5.619270 3.013126 0.000000 6 N 6.202790 4.663904 5.722575 3.113448 1.348698 7 N 7.487684 4.497050 5.768014 4.819954 2.185708 8 N 2.551088 5.225528 7.390170 2.792945 4.523888 9 N 9.328285 12.567931 13.213055 9.001406 10.430107 10 C 7.364979 5.124881 5.780597 4.238239 2.077108 11 C 6.296649 3.286670 5.643173 4.142638 1.342506 12 C 3.966911 2.903500 5.893537 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789312 2.437398 3.822601 15 C 3.752930 3.991089 5.463543 2.909877 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301387 17 C 1.711817 6.243971 9.474003 4.990192 5.952119 18 C 2.538353 6.275260 8.760103 4.096679 5.467543 19 C 8.171468 11.458177 12.306795 7.973113 9.426057 20 C 3.975386 7.547051 9.487651 4.770102 6.243078 21 C 4.688071 8.632363 10.856993 6.107438 7.267955 22 C 6.059508 9.846820 11.668585 6.984085 8.201939 23 C 6.748946 10.107633 11.255389 6.765992 8.246384 24 C 6.284004 9.205128 9.942975 5.590921 7.362011 25 C 4.971930 7.896202 8.987203 4.457685 6.311199 26 C 5.204318 2.363644 3.615496 2.349790 2.869535 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367516 31 C 5.531719 1.355701 4.055129 3.669497 3.334044 32 H 8.284694 6.170095 6.161551 4.913808 3.115324 33 H 6.208069 2.657111 5.897496 4.684047 2.125843 34 H 4.137658 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133293 10.547548 6.047195 6.851729 37 H 4.410329 8.650155 11.382813 6.624760 7.513544 38 H 6.752840 10.705396 12.721176 8.010935 9.060321 39 H 7.106807 9.641913 9.785814 5.757287 7.679497 40 H 4.915324 7.282729 7.965523 3.580369 5.776114 41 H 6.501103 4.497448 2.583664 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270602 2.557632 4.499343 5.745425 5.019595 44 H 3.696740 2.323968 6.411786 3.345491 2.051405 45 H 3.625288 3.890270 6.706596 2.568935 2.057891 46 H 4.223618 4.805387 5.409385 2.567834 5.214090 47 H 3.538188 4.576884 6.401152 3.903554 5.931368 48 H 4.648471 3.724715 4.678646 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688514 0.000000 9 N 9.807986 12.012817 7.606752 0.000000 10 C 1.318946 1.355915 6.152887 10.864204 0.000000 11 C 2.201330 1.318749 5.760660 11.720427 2.083028 12 C 2.440485 3.587388 3.289173 9.909697 3.468228 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008023 5.714941 15 C 5.690634 6.889102 3.133009 10.287458 6.726470 16 C 4.972333 6.463628 1.301575 8.865604 6.189589 17 C 6.464714 8.097742 2.300820 7.744351 7.717025 18 C 5.742075 7.617910 1.376355 6.843681 7.046254 19 C 8.883570 11.096321 6.464995 1.159436 9.994161 20 C 6.221878 8.289717 2.455755 5.377741 7.517194 21 C 7.231137 9.255803 3.729670 4.819526 8.484320 22 C 7.973842 10.081029 4.867851 3.501387 9.183043 23 C 7.832057 10.037445 5.070809 2.586412 9.013140 24 C 6.911540 9.155967 4.228662 3.501482 8.109353 25 C 6.047890 8.245623 2.849227 4.820530 7.316965 26 C 3.619714 4.165591 4.409663 11.309560 4.257384 27 C 3.999038 4.543959 5.166957 11.523270 4.468951 28 C 4.960929 4.962656 6.509670 12.847508 5.122911 29 C 5.548086 5.067735 7.178360 13.907608 5.570603 30 C 5.277848 4.721635 6.658255 13.739233 5.396378 31 C 4.364516 4.257588 5.336225 12.502408 4.760017 32 H 2.094568 2.144718 6.883999 10.893683 1.077452 33 H 3.224338 2.147066 6.088768 12.467182 3.140598 34 H 3.498956 5.419229 1.960036 8.142845 4.746552 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352395 8.954738 3.340584 7.705764 8.583083 37 H 7.627530 9.513517 4.076027 5.620161 8.860622 38 H 8.843807 10.900987 5.825753 3.483337 10.020868 39 H 7.088635 9.347285 4.861748 3.484027 8.221191 40 H 5.504809 7.690528 2.492039 5.631847 6.768308 41 H 3.953461 4.920327 4.918828 10.748131 4.542338 42 H 6.459384 5.753505 8.246826 14.915409 6.336254 43 H 6.033127 5.189926 7.413491 14.629178 6.054656 44 H 3.283956 3.899512 3.763500 10.633268 4.107162 45 H 2.619193 4.195461 2.695977 8.930532 3.815041 46 H 5.622617 7.075337 2.924494 9.531893 6.711384 47 H 6.651652 7.841266 3.442857 10.486663 7.717979 48 H 5.879072 6.795459 4.132713 11.228076 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053990 4.644567 4.772094 3.903874 4.682844 18 C 6.703058 4.263560 4.238170 3.656465 4.325926 19 C 10.730325 8.835639 8.880665 8.881278 9.192116 20 C 7.544536 5.242680 5.249535 4.912653 5.438130 21 C 8.531843 6.310354 6.508815 6.131026 6.724968 22 C 9.485886 7.381366 7.567700 7.321288 7.829314 23 C 9.564049 7.548433 7.584621 7.508221 7.869325 24 C 8.698114 6.686293 6.540811 6.558144 6.809205 25 C 7.652305 5.486144 5.286634 5.199986 5.509007 26 C 3.290235 2.527701 1.516850 2.516212 3.004205 27 C 4.024058 3.636016 2.525889 3.554997 3.567799 28 C 4.604455 4.771119 3.793533 4.696151 4.571908 29 C 4.615529 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709219 5.898729 34 H 4.706207 2.637007 1.919493 2.478743 3.008485 35 H 4.633969 2.753438 2.157452 1.089591 2.153817 36 H 7.918463 5.584715 5.821821 4.936868 5.688532 37 H 8.708461 6.490280 6.815688 6.306890 7.008872 38 H 10.312390 8.254304 8.534747 8.253611 8.805089 39 H 9.001235 7.130242 6.869235 7.025203 7.145073 40 H 7.109527 4.979116 4.551647 4.566329 4.737924 41 H 4.533144 3.895093 2.722534 3.780233 3.653968 42 H 5.438914 6.153211 5.413663 6.115910 6.037269 43 H 4.436846 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663769 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184338 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257518 6.734458 27 C 4.827998 7.187676 6.529844 10.533351 7.362480 28 C 6.071487 8.466738 7.874488 11.876155 8.738688 29 C 6.522989 8.911737 8.507678 12.897966 9.517529 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782288 6.560240 11.425892 7.714578 32 H 7.059797 8.502711 7.734122 10.106535 8.040422 33 H 5.473838 7.181827 7.017162 11.439853 8.010375 34 H 2.469333 4.213054 3.202401 7.087680 3.801856 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102205 6.268090 9.800308 6.919757 42 H 7.580172 9.971500 9.579679 13.920244 10.585970 43 H 6.474827 8.685090 8.601756 13.554556 9.808966 44 H 3.044469 4.662453 4.599490 9.534986 5.743871 45 H 2.632093 3.930145 3.455481 7.854065 4.314697 46 H 2.745148 4.782147 4.140264 8.473060 5.014229 47 H 2.699054 4.526417 4.395800 9.382495 5.560957 48 H 3.427902 5.713562 5.374888 10.150476 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053633 8.999000 7.884257 6.673727 27 C 8.706276 9.618474 9.368542 8.137981 7.045790 28 C 10.083273 10.999946 10.732044 9.483133 8.411866 29 C 10.820285 11.833698 11.693544 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315791 9.085075 31 C 8.923789 10.050471 10.126110 9.084361 7.825472 32 H 8.968603 9.532337 9.245859 8.346922 7.705953 33 H 8.977988 10.028281 10.214276 9.379848 8.252108 34 H 5.148614 6.027083 5.843526 4.702645 3.516914 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235068 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285872 9.086426 8.704389 7.417410 6.422629 42 H 11.894831 12.899578 12.733649 11.524869 10.396044 43 H 10.990772 12.148255 12.253186 11.211725 9.951176 44 H 6.708156 7.877767 8.206335 7.444968 6.197157 45 H 5.311045 6.356360 6.568011 5.796248 4.630523 46 H 6.362422 7.338236 7.212564 6.061859 4.842143 47 H 6.749071 7.894655 8.044984 7.085645 5.785045 48 H 7.780549 8.868216 8.852699 7.736785 6.467245 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137110 5.136019 5.710447 6.256632 6.252314 33 H 3.395668 4.310114 4.740016 4.451045 3.559721 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039187 36 H 7.234963 8.256364 9.528702 9.938638 9.113830 37 H 8.326451 9.154174 10.513562 11.135998 10.473264 38 H 10.034365 10.646037 12.028423 12.830127 12.335304 39 H 8.099994 8.171442 9.468245 10.583398 10.535070 40 H 5.844685 6.096457 7.444657 8.443685 8.269344 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611567 4.716428 5.485158 5.324315 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038784 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390229 5.247608 0.000000 35 H 2.804532 7.004061 4.398959 3.488094 0.000000 36 H 7.763939 9.350279 8.015629 5.249466 5.199872 37 H 9.099214 9.418019 9.050790 5.696294 6.829031 38 H 10.984208 10.354167 10.832729 7.057168 8.936679 39 H 9.376430 8.350510 9.752216 4.963188 8.037914 40 H 7.066503 7.169799 7.724116 2.689792 5.584951 41 H 3.358345 5.063925 5.009581 3.154516 4.414017 42 H 3.376745 6.939964 5.224841 6.904383 5.947381 43 H 2.129402 6.930852 3.786202 6.532395 4.530777 44 H 2.972313 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704674 2.395968 3.255695 46 H 4.353311 7.438583 6.392975 2.552151 3.054041 47 H 4.500931 8.579363 6.691772 3.836273 2.508405 48 H 3.199535 7.594382 5.775813 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263292 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942338 2.465912 0.000000 41 H 8.175459 8.844514 10.137682 7.346915 5.421282 42 H 10.993847 12.213993 13.900783 11.565370 9.465193 43 H 9.610822 11.099767 13.062886 11.484740 9.181682 44 H 5.522401 6.720049 8.685342 7.982327 5.776430 45 H 4.826691 5.504143 7.207110 6.317738 4.271519 46 H 5.799775 6.801715 8.358187 6.287586 3.971234 47 H 5.429605 6.936230 8.818149 7.500438 5.133896 48 H 6.718161 8.072205 9.856829 7.990609 5.625315 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436795 6.187905 4.651742 4.332314 47 H 4.719872 6.816330 6.074716 4.766470 4.906618 48 H 3.315580 5.103892 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841221209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442690392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2239 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 456. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000083 0.000005904 0.000002360 2 9 0.000002956 0.000004355 0.000002086 3 9 -0.000002901 -0.000002579 -0.000001323 4 8 -0.000000997 -0.000001396 -0.000000760 5 7 0.000004926 -0.000001388 0.000000239 6 7 0.000004614 -0.000003798 -0.000001072 7 7 0.000007886 -0.000003064 -0.000000172 8 7 -0.000001508 0.000001343 0.000000278 9 7 -0.000003705 -0.000007591 -0.000003421 10 6 0.000006418 -0.000004857 -0.000001302 11 6 0.000006597 -0.000001234 0.000000251 12 6 0.000003323 0.000000699 0.000000617 13 6 0.000000089 0.000000727 0.000000353 14 6 -0.000001160 0.000003330 0.000001099 15 6 -0.000004226 0.000003469 0.000000874 16 6 -0.000000810 0.000003223 0.000001279 17 6 -0.000000341 0.000004175 0.000001559 18 6 -0.000001077 0.000001886 0.000000545 19 6 -0.000003261 -0.000006040 -0.000002715 20 6 -0.000001612 -0.000000239 -0.000000289 21 6 -0.000000897 0.000000029 -0.000000057 22 6 -0.000001371 -0.000001907 -0.000000875 23 6 -0.000002664 -0.000004073 -0.000001927 24 6 -0.000003482 -0.000004309 -0.000002022 25 6 -0.000003000 -0.000002370 -0.000001311 26 6 0.000000185 0.000000796 0.000000424 27 6 -0.000001298 -0.000000959 -0.000000562 28 6 -0.000001449 -0.000000814 -0.000000481 29 6 -0.000000109 0.000000954 0.000000373 30 6 0.000001365 0.000002792 0.000001205 31 6 0.000001372 0.000002806 0.000001233 32 1 0.000006786 -0.000006937 -0.000001930 33 1 0.000007008 0.000000979 0.000001141 34 1 -0.000001391 -0.000001263 -0.000000574 35 1 -0.000000146 0.000004917 0.000001890 36 1 0.000000157 0.000005077 0.000001979 37 1 0.000000211 0.000001651 0.000000680 38 1 -0.000000758 -0.000001688 -0.000000736 39 1 -0.000004562 -0.000005976 -0.000002862 40 1 -0.000003611 -0.000002567 -0.000001425 41 1 -0.000002406 -0.000002393 -0.000001210 42 1 -0.000000259 0.000001004 0.000000366 43 1 0.000002468 0.000004224 0.000001944 44 1 0.000004167 0.000002451 0.000001414 45 1 0.000003220 0.000000068 0.000000403 46 1 -0.000005223 0.000001801 0.000000113 47 1 -0.000005189 0.000005192 0.000001436 48 1 -0.000004419 0.000003594 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007886 RMS 0.000002881 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 0.000000048 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 3.00D-11 DEPred=-2.83D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.71432105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Quartic linear search produced a step of -0.78723. Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 0.00000 -0.00000 3.23487 R3 2.56190 0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 -0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R34 2.64242 0.00000 -0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 -0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 -0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 -0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 0.00000 -0.00000 1.56211 A2 1.85403 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.850618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902697 8.103396 6.707353 2 9 0 -1.696995 11.031348 3.033325 3 9 0 2.321672 9.168296 -0.073683 4 8 0 1.177101 8.315073 4.493226 5 7 0 1.079511 11.286942 4.980477 6 7 0 2.365787 11.070332 5.323349 7 7 0 2.157539 13.025843 4.211451 8 7 0 -0.480710 7.326360 6.511799 9 7 0 3.577548 4.015339 12.028173 10 6 0 2.968094 12.140434 4.841971 11 6 0 0.976256 12.449062 4.316295 12 6 0 0.046944 10.313914 5.241101 13 6 0 0.063434 9.133607 4.239869 14 6 0 -1.258357 8.319588 4.396130 15 6 0 -1.263096 7.089973 3.487260 16 6 0 -1.428191 7.895641 5.824561 17 6 0 -2.170592 7.374855 8.072478 18 6 0 -0.877311 7.027771 7.795507 19 6 0 2.820988 4.525323 11.312754 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209793 6.269719 10.078391 22 6 0 0.686040 5.658894 10.933818 23 6 0 1.889908 5.153193 10.432340 24 6 0 2.181801 5.265578 9.070274 25 6 0 1.276024 5.876149 8.223191 26 6 0 0.193141 9.629451 2.812231 27 6 0 1.221567 9.170867 1.995441 28 6 0 1.318246 9.627101 0.694054 29 6 0 0.425103 10.532921 0.153630 30 6 0 -0.603144 11.000372 0.960315 31 6 0 -0.697119 10.542555 2.259210 32 1 0 4.028955 12.289672 4.956884 33 1 0 0.036019 12.825311 3.949091 34 1 0 0.990442 7.853032 5.328554 35 1 0 -2.085187 8.975611 4.125585 36 1 0 -2.727389 7.232307 8.982242 37 1 0 -1.128354 6.670690 10.482276 38 1 0 0.463838 5.576366 11.987636 39 1 0 3.111386 4.873703 8.683872 40 1 0 1.495481 5.957904 7.169251 41 1 0 1.937457 8.463521 2.382124 42 1 0 0.535744 10.864247 -0.867924 43 1 0 -1.327367 11.713826 0.596302 44 1 0 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6.243981 9.474006 4.990201 5.952148 18 C 2.538353 6.275260 8.760107 4.096683 5.467548 19 C 8.171469 11.458162 12.306805 7.973113 9.426026 20 C 3.975386 7.547045 9.487657 4.770105 6.243070 21 C 4.688070 8.632371 10.857010 6.107456 7.267982 22 C 6.059507 9.846822 11.668602 6.984100 8.201952 23 C 6.748947 10.107621 11.255398 6.765992 8.246359 24 C 6.284006 9.205103 9.942973 5.590904 7.361950 25 C 4.971932 7.896178 8.987198 4.457665 6.311141 26 C 5.204328 2.363643 3.615496 2.349790 2.869532 27 C 6.352256 3.613391 2.343398 2.640698 3.661747 28 C 7.503186 4.066421 1.344167 4.021821 4.602770 29 C 7.741326 3.611699 2.347519 4.931170 4.929020 30 C 6.834388 2.344107 3.602805 4.781377 4.367511 31 C 5.531731 1.355701 4.055130 3.669497 3.334039 32 H 8.284736 6.170086 6.161526 4.913806 3.115324 33 H 6.208103 2.657117 5.897515 4.684058 2.125844 34 H 4.137668 4.753113 5.717190 0.972675 3.452655 35 H 2.845103 2.360038 6.090270 3.348731 4.011035 36 H 2.442263 7.133305 10.547552 6.047206 6.851765 37 H 4.410327 8.650177 11.382837 6.624790 7.513604 38 H 6.752839 10.705406 12.721199 8.010958 9.060354 39 H 7.106810 9.641877 9.785803 5.757256 7.679406 40 H 4.915329 7.282693 7.965506 3.580324 5.776020 41 H 6.501106 4.497448 2.583663 2.248761 3.931821 42 H 8.765272 4.498087 2.587781 5.970893 5.888816 43 H 7.270613 2.557632 4.499343 5.745425 5.019590 44 H 3.696778 2.323967 6.411785 3.345492 2.051405 45 H 3.625329 3.890270 6.706594 2.568937 2.057891 46 H 4.223600 4.805381 5.409378 2.567833 5.214090 47 H 3.538150 4.576883 6.401154 3.903554 5.931368 48 H 4.648450 3.724708 4.678651 3.272338 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688502 0.000000 9 N 9.807953 12.012775 7.606754 0.000000 10 C 1.318946 1.355915 6.152876 10.864166 0.000000 11 C 2.201330 1.318749 5.760647 11.720387 2.083028 12 C 2.440485 3.587388 3.289159 9.909670 3.468228 13 C 3.197759 4.419907 2.953625 9.960088 4.223811 14 C 4.643355 5.818185 2.463187 10.008028 5.714939 15 C 5.690630 6.889103 3.133024 10.287488 6.726467 16 C 4.972338 6.463633 1.301575 8.865606 6.189594 17 C 6.464750 8.097772 2.300819 7.744352 7.717060 18 C 5.742085 7.617915 1.376355 6.843682 7.046264 19 C 8.883542 11.096284 6.464997 1.159436 9.994128 20 C 6.221876 8.289708 2.455756 5.377742 7.517191 21 C 7.231176 9.255833 3.729673 4.819526 8.484359 22 C 7.973868 10.081045 4.867854 3.501387 9.183068 23 C 7.832035 10.037415 5.070811 2.586412 9.013115 24 C 6.911473 9.155898 4.228662 3.501482 8.109282 25 C 6.047826 8.245560 2.849226 4.820530 7.316900 26 C 3.619702 4.165591 4.409661 11.309556 4.257375 27 C 3.999022 4.543960 5.166957 11.523273 4.468939 28 C 4.960911 4.962655 6.509670 12.847512 5.122896 29 C 5.548068 5.067731 7.178359 13.907607 5.570587 30 C 5.277833 4.721630 6.658253 13.739227 5.396364 31 C 4.364503 4.257585 5.336222 12.502399 4.760006 32 H 2.094568 2.144718 6.883989 10.893644 1.077452 33 H 3.224338 2.147066 6.088755 12.467141 3.140598 34 H 3.498946 5.419226 1.960035 8.142843 4.746545 35 H 5.062970 5.866214 3.314875 10.914292 6.005411 36 H 7.352440 8.954776 3.340584 7.705765 8.583128 37 H 7.627608 9.513586 4.076032 5.620160 8.860702 38 H 8.843856 10.901027 5.825756 3.483337 10.020919 39 H 7.088528 9.347179 4.861747 3.484028 8.221077 40 H 5.504698 7.690426 2.492036 5.631846 6.768197 41 H 3.953446 4.920331 4.918829 10.748138 4.542329 42 H 6.459365 5.753500 8.246826 14.915409 6.336236 43 H 6.033113 5.189919 7.413487 14.629169 6.054642 44 H 3.283958 3.899511 3.763486 10.633238 4.107162 45 H 2.619198 4.195461 2.695961 8.930499 3.815044 46 H 5.622611 7.075337 2.924517 9.531934 6.711380 47 H 6.651647 7.841266 3.442872 10.486696 7.717976 48 H 5.879068 6.795460 4.132728 11.228110 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439669 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477768 17 C 7.054015 4.644591 4.772104 3.903873 4.682834 18 C 6.703060 4.263563 4.238173 3.656467 4.325932 19 C 10.730290 8.835614 8.880658 8.881283 9.192145 20 C 7.544525 5.242671 5.249534 4.912656 5.438146 21 C 8.531866 6.310372 6.508828 6.131031 6.724973 22 C 9.485896 7.381374 7.567709 7.321293 7.829326 23 C 9.564019 7.548412 7.584616 7.508226 7.869351 24 C 8.698051 6.686245 6.540790 6.558147 6.809242 25 C 7.652247 5.486097 5.286612 5.199988 5.509042 26 C 3.290240 2.527701 1.516850 2.516212 3.004203 27 C 4.024065 3.636014 2.525889 3.554997 3.567799 28 C 4.604460 4.771117 3.793533 4.696152 4.571908 29 C 4.615532 5.106205 4.334308 5.072641 5.081042 30 C 3.981935 4.383944 3.832050 4.406896 4.702361 31 C 3.265968 3.081814 2.546878 3.134166 3.707932 32 H 3.123256 4.454303 5.118614 6.635637 7.563231 33 H 1.077240 2.824274 3.703239 4.709224 5.898736 34 H 4.706204 2.637001 1.919493 2.478747 3.008497 35 H 4.633968 2.753436 2.157452 1.089591 2.153816 36 H 7.918496 5.584743 5.821833 4.936867 5.688518 37 H 8.708518 6.490325 6.815715 6.306896 7.008866 38 H 10.312419 8.254326 8.534763 8.253616 8.805095 39 H 9.001142 7.130173 6.869203 7.025205 7.145118 40 H 7.109436 4.979040 4.551607 4.566330 4.737972 41 H 4.533151 3.895092 2.722534 3.780233 3.653969 42 H 5.438917 6.153209 5.413662 6.115910 6.037267 43 H 4.436845 5.042087 4.676264 5.095519 5.453603 44 H 2.638813 1.086271 2.183352 2.663769 4.134485 45 H 3.272219 1.087342 2.157241 2.846673 4.213369 46 H 6.184340 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805494 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191981 5.722555 10.257514 6.734457 27 C 4.827999 7.187682 6.529847 10.533354 7.362483 28 C 6.071488 8.466743 7.874491 11.876159 8.738691 29 C 6.522990 8.911743 8.507681 12.897966 9.517530 30 C 5.829318 8.135363 7.910535 12.681637 9.046930 31 C 4.500261 6.782296 6.560241 11.425884 7.714576 32 H 7.059803 8.502748 7.734134 10.106502 8.040421 33 H 5.473842 7.181847 7.017161 11.439816 8.010361 34 H 2.469336 4.213063 3.202407 7.087679 3.801858 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847726 7.102210 6.268094 9.800315 6.919762 42 H 7.580173 9.971504 9.579682 13.920245 10.585972 43 H 6.474828 8.685097 8.601757 13.554548 9.808964 44 H 3.044473 4.662475 4.599489 9.534958 5.743860 45 H 2.632099 3.930176 3.455485 7.854035 4.314686 46 H 2.745151 4.782143 4.140277 8.473100 5.014253 47 H 2.699050 4.526395 4.395801 9.382526 5.560970 48 H 3.427902 5.713552 5.374894 10.150507 6.474986 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998998 7.884241 6.673710 27 C 8.706292 9.618489 9.368545 8.137972 7.045779 28 C 10.083288 10.999960 10.732048 9.483125 8.411857 29 C 10.820298 11.833709 11.693545 10.504162 9.355608 30 C 10.279743 11.387016 11.407193 10.315775 9.085060 31 C 8.923800 10.050478 10.126104 9.084342 7.825453 32 H 8.968648 9.532368 9.245836 8.346847 7.705886 33 H 8.978002 10.028283 10.214246 9.379790 8.252054 34 H 5.148630 6.027096 5.843526 4.702629 3.516894 35 H 6.802562 8.064264 8.377793 7.511424 6.139608 36 H 2.909709 4.235065 5.267346 5.289227 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086443 8.704396 7.417404 6.422620 42 H 11.894844 12.899589 12.733651 11.524859 10.396034 43 H 10.990782 12.148261 12.253180 11.211707 9.951159 44 H 6.708169 7.877770 8.206311 7.444921 6.197112 45 H 5.311066 6.356368 6.567985 5.796191 4.630466 46 H 6.362435 7.338257 7.212601 6.061908 4.842190 47 H 6.749066 7.894659 8.045011 7.085690 5.785088 48 H 7.780556 8.868230 8.852727 7.736822 6.467279 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137098 5.136002 5.710425 6.256610 6.252296 33 H 3.395682 4.310131 4.740034 4.451063 3.559736 34 H 3.181703 3.591622 4.973266 5.855019 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234973 8.256370 9.528707 9.938644 9.113838 37 H 8.326476 9.154200 10.513587 11.136022 10.473287 38 H 10.034382 10.646058 12.028444 12.830145 12.335319 39 H 8.099966 8.171422 9.468227 10.583377 10.535043 40 H 5.844653 6.096430 7.444635 8.443661 8.269316 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433324 5.668796 6.124719 5.451709 46 H 3.360036 3.611560 4.716420 5.485149 5.324307 47 H 3.995880 4.610891 5.522439 5.912922 5.448104 48 H 2.664137 3.038789 3.795163 4.214831 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715386 0.000000 33 H 2.933285 4.152841 0.000000 34 H 4.416138 5.390221 5.247609 0.000000 35 H 2.804533 7.004055 4.398960 3.488096 0.000000 36 H 7.763949 9.350328 8.015655 5.249476 5.199870 37 H 9.099238 9.418108 9.050836 5.696321 6.829035 38 H 10.984222 10.354227 10.832748 7.057187 8.936680 39 H 9.376400 8.350387 9.752133 4.963160 8.037910 40 H 7.066472 7.169682 7.724036 2.689747 5.584948 41 H 3.358345 5.063910 5.009597 3.154518 4.414018 42 H 3.376744 6.939939 5.224858 6.904384 5.947382 43 H 2.129402 6.930834 3.786214 6.532395 4.530778 44 H 2.972312 5.153516 2.540634 3.533878 2.451018 45 H 4.130950 4.682953 3.704671 2.395961 3.255695 46 H 4.353304 7.438577 6.392981 2.552165 3.054041 47 H 4.500932 8.579359 6.691779 3.836282 2.508406 48 H 3.199531 7.594376 5.775822 3.651998 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844541 10.137705 7.346899 5.421258 42 H 10.993853 12.214016 13.900801 11.565351 9.465172 43 H 9.610831 11.099789 13.062899 11.484712 9.181654 44 H 5.522428 6.720089 8.685357 7.982263 5.776364 45 H 4.826726 5.504196 7.207134 6.317659 4.271430 46 H 5.799767 6.801717 8.358202 6.287646 3.971299 47 H 5.429578 6.936206 8.818143 7.500499 5.133961 48 H 6.718148 8.072203 9.856838 7.990657 5.625361 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436786 6.187897 4.651741 4.332319 47 H 4.719874 6.816332 6.074717 4.766469 4.906620 48 H 3.315588 5.103891 4.705184 4.427657 4.777179 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841057096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442526302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= 0.000006 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000005 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2320 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000182 0.000005978 0.000002357 2 9 0.000002966 0.000004406 0.000002055 3 9 -0.000002871 -0.000002585 -0.000001361 4 8 -0.000001100 -0.000001361 -0.000000675 5 7 0.000004854 -0.000001328 0.000000010 6 7 0.000004732 -0.000003803 -0.000000881 7 7 0.000007686 -0.000003202 -0.000000323 8 7 -0.000001481 0.000001281 0.000000305 9 7 -0.000003713 -0.000007611 -0.000003421 10 6 0.000006455 -0.000004860 -0.000001232 11 6 0.000006659 -0.000001024 0.000000364 12 6 0.000003254 0.000000594 0.000000607 13 6 0.000000227 0.000000828 0.000000306 14 6 -0.000001197 0.000003266 0.000001166 15 6 -0.000004164 0.000003527 0.000000902 16 6 -0.000000950 0.000003271 0.000001178 17 6 -0.000000303 0.000004183 0.000001570 18 6 -0.000001111 0.000001826 0.000000613 19 6 -0.000003238 -0.000006036 -0.000002710 20 6 -0.000001646 -0.000000226 -0.000000260 21 6 -0.000000834 0.000000092 -0.000000072 22 6 -0.000001376 -0.000001873 -0.000000894 23 6 -0.000002727 -0.000004050 -0.000001897 24 6 -0.000003514 -0.000004318 -0.000002090 25 6 -0.000002999 -0.000002472 -0.000001309 26 6 0.000000128 0.000000847 0.000000354 27 6 -0.000001348 -0.000000937 -0.000000504 28 6 -0.000001463 -0.000000833 -0.000000451 29 6 -0.000000123 0.000001001 0.000000344 30 6 0.000001348 0.000002777 0.000001260 31 6 0.000001468 0.000002665 0.000001223 32 1 0.000006799 -0.000006931 -0.000001929 33 1 0.000007058 0.000000898 0.000001149 34 1 -0.000001408 -0.000001254 -0.000000649 35 1 -0.000000165 0.000004848 0.000001880 36 1 0.000000166 0.000005055 0.000001995 37 1 0.000000226 0.000001711 0.000000689 38 1 -0.000000744 -0.000001661 -0.000000733 39 1 -0.000004561 -0.000006015 -0.000002870 40 1 -0.000003621 -0.000002593 -0.000001425 41 1 -0.000002407 -0.000002375 -0.000001216 42 1 -0.000000255 0.000001000 0.000000357 43 1 0.000002454 0.000004227 0.000001935 44 1 0.000004204 0.000002436 0.000001451 45 1 0.000003266 0.000000072 0.000000402 46 1 -0.000005229 0.000001788 0.000000117 47 1 -0.000005184 0.000005194 0.000001423 48 1 -0.000004401 0.000003576 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007686 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000033 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= -4.23D-11 DEPred=-1.85D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.26696599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.110766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902675 8.103445 6.707369 2 9 0 -1.697012 11.031328 3.033302 3 9 0 2.321701 9.168306 -0.073664 4 8 0 1.177110 8.315099 4.493242 5 7 0 1.079482 11.286964 4.980481 6 7 0 2.365752 11.070376 5.323389 7 7 0 2.157506 13.025866 4.211453 8 7 0 -0.480709 7.326350 6.511795 9 7 0 3.577533 4.015272 12.028144 10 6 0 2.968058 12.140477 4.842007 11 6 0 0.976228 12.449072 4.316278 12 6 0 0.046920 10.313928 5.241097 13 6 0 0.063434 9.133617 4.239871 14 6 0 -1.258349 8.319581 4.396129 15 6 0 -1.263062 7.089959 3.487269 16 6 0 -1.428185 7.895645 5.824562 17 6 0 -2.170571 7.374903 8.072494 18 6 0 -0.877301 7.027785 7.795511 19 6 0 2.820978 4.525270 11.312730 20 6 0 0.069025 6.385150 8.712401 21 6 0 -0.209753 6.269780 10.078401 22 6 0 0.686075 5.658937 10.933822 23 6 0 1.889902 5.153158 10.432323 24 6 0 2.181760 5.265482 9.070245 25 6 0 1.275988 5.876071 8.223169 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221582 9.170877 1.995452 28 6 0 1.318264 9.627103 0.694062 29 6 0 0.425113 10.532908 0.153626 30 6 0 -0.603146 11.000351 0.960300 31 6 0 -0.697124 10.542542 2.259198 32 1 0 4.028913 12.289731 4.956943 33 1 0 0.035995 12.825303 3.949046 34 1 0 0.990444 7.853048 5.328565 35 1 0 -2.085185 8.975591 4.125571 36 1 0 -2.727361 7.232374 8.982266 37 1 0 -1.128280 6.670814 10.482300 38 1 0 0.463902 5.576457 11.987649 39 1 0 3.111314 4.873547 8.683828 40 1 0 1.495416 5.957780 7.169219 41 1 0 1.937478 8.463542 2.382145 42 1 0 0.535757 10.864228 -0.867930 43 1 0 -1.327375 11.713793 0.596277 44 1 0 -0.907547 10.831622 5.209924 45 1 0 0.199393 9.921312 6.243553 46 1 0 -0.412916 6.452163 3.721843 47 1 0 -2.178813 6.518862 3.627765 48 1 0 -1.198159 7.387791 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850247 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646698 4.215436 4.784840 0.000000 5 N 5.382798 3.400849 5.619271 3.013124 0.000000 6 N 6.202774 4.663912 5.722586 3.113449 1.348698 7 N 7.487674 4.497058 5.768012 4.819949 2.185708 8 N 2.551088 5.225531 7.390168 2.792945 4.523891 9 N 9.328285 12.567937 13.213047 9.001404 10.430116 10 C 7.364965 5.124890 5.780606 4.238237 2.077108 11 C 6.296640 3.286675 5.643166 4.142632 1.342506 12 C 3.966900 2.903501 5.893536 2.414940 1.442534 13 C 3.993445 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066479 5.789313 2.437398 3.822601 15 C 3.752936 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301385 17 C 1.711817 6.243970 9.474001 4.990188 5.952110 18 C 2.538353 6.275262 8.760101 4.096676 5.467540 19 C 8.171468 11.458182 12.306788 7.973112 9.426064 20 C 3.975386 7.547054 9.487648 4.770100 6.243079 21 C 4.688072 8.632364 10.856986 6.107431 7.267947 22 C 6.059509 9.846821 11.668577 6.984080 8.201934 23 C 6.748946 10.107638 11.255383 6.765990 8.246390 24 C 6.284004 9.205136 9.942972 5.590924 7.362026 25 C 4.971929 7.896210 8.987201 4.457689 6.311213 26 C 5.204315 2.363644 3.615496 2.349790 2.869537 27 C 6.352249 3.613391 2.343398 2.640699 3.661750 28 C 7.503181 4.066421 1.344167 4.021822 4.602776 29 C 7.741319 3.611699 2.347519 4.931171 4.929029 30 C 6.834376 2.344107 3.602805 4.781377 4.367521 31 C 5.531716 1.355701 4.055129 3.669497 3.334048 32 H 8.284679 6.170104 6.161565 4.913807 3.115324 33 H 6.208065 2.657112 5.897481 4.684040 2.125843 34 H 4.137654 4.753116 5.717187 0.972676 3.452661 35 H 2.845103 2.360039 6.090269 3.348731 4.011039 36 H 2.442264 7.133291 10.547546 6.047190 6.851717 37 H 4.410331 8.650151 11.382804 6.624750 7.513526 38 H 6.752842 10.705396 12.721167 8.010927 9.060311 39 H 7.106806 9.641924 9.785812 5.757294 7.679520 40 H 4.915322 7.282739 7.965524 3.580380 5.776139 41 H 6.501101 4.497448 2.583664 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888825 43 H 7.270601 2.557632 4.499343 5.745425 5.019601 44 H 3.696732 2.323967 6.411784 3.345492 2.051406 45 H 3.625272 3.890270 6.706597 2.568936 2.057890 46 H 4.223624 4.805387 5.409384 2.567834 5.214089 47 H 3.538198 4.576884 6.401153 3.903554 5.931368 48 H 4.648477 3.724714 4.678647 3.272333 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688515 0.000000 9 N 9.807988 12.012824 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864206 0.000000 11 C 2.201330 1.318749 5.760664 11.720437 2.083028 12 C 2.440485 3.587388 3.289178 9.909707 3.468228 13 C 3.197767 4.419904 2.953632 9.960097 4.223816 14 C 4.643360 5.818186 2.463185 10.008021 5.714942 15 C 5.690637 6.889102 3.133004 10.287448 6.726472 16 C 4.972328 6.463627 1.301575 8.865604 6.189585 17 C 6.464698 8.097733 2.300820 7.744351 7.717010 18 C 5.742066 7.617907 1.376355 6.843681 7.046247 19 C 8.883572 11.096326 6.464994 1.159436 9.994162 20 C 6.221873 8.289716 2.455755 5.377741 7.517189 21 C 7.231120 9.255793 3.729670 4.819526 8.484303 22 C 7.973828 10.081021 4.867850 3.501387 9.183028 23 C 7.832057 10.037449 5.070808 2.586412 9.013140 24 C 6.911553 9.155982 4.228662 3.501482 8.109366 25 C 6.047902 8.245636 2.849227 4.820530 7.316977 26 C 3.619723 4.165592 4.409664 11.309560 4.257391 27 C 3.999048 4.543958 5.166956 11.523266 4.468957 28 C 4.960941 4.962656 6.509669 12.847504 5.122921 29 C 5.548098 5.067739 7.178360 13.907606 5.570615 30 C 5.277859 4.721642 6.658256 13.739234 5.396390 31 C 4.364525 4.257594 5.336227 12.502410 4.760027 32 H 2.094568 2.144718 6.883997 10.893681 1.077452 33 H 3.224338 2.147066 6.088773 12.467195 3.140598 34 H 3.498956 5.419226 1.960035 8.142844 4.746550 35 H 5.062977 5.866220 3.314877 10.914293 6.005418 36 H 7.352376 8.954726 3.340584 7.705764 8.583065 37 H 7.627501 9.513496 4.076026 5.620161 8.860593 38 H 8.843786 10.900973 5.825752 3.483337 10.020846 39 H 7.088660 9.347309 4.861748 3.484027 8.221216 40 H 5.504835 7.690551 2.492039 5.631847 6.768333 41 H 3.953469 4.920323 4.918826 10.748125 4.542341 42 H 6.459397 5.753510 8.246826 14.915405 6.336267 43 H 6.033139 5.189935 7.413492 14.629181 6.054670 44 H 3.283956 3.899513 3.763508 10.633282 4.107162 45 H 2.619191 4.195461 2.695982 8.930544 3.815040 46 H 5.622618 7.075334 2.924488 9.531881 6.711384 47 H 6.651653 7.841266 3.442851 10.486651 7.717980 48 H 5.879078 6.795460 4.132709 11.228067 6.760472 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892137 2.503746 1.499663 2.477768 17 C 7.053984 4.644560 4.772090 3.903874 4.682847 18 C 6.703058 4.263561 4.238169 3.656465 4.325924 19 C 10.730334 8.835648 8.880666 8.881277 9.192108 20 C 7.544539 5.242684 5.249535 4.912653 5.438126 21 C 8.531838 6.310351 6.508811 6.131025 6.724967 22 C 9.485884 7.381366 7.567698 7.321287 7.829310 23 C 9.564056 7.548441 7.584622 7.508220 7.869317 24 C 8.698130 6.686308 6.540816 6.558143 6.809195 25 C 7.652320 5.486159 5.286639 5.199986 5.508997 26 C 3.290232 2.527701 1.516850 2.516213 3.004205 27 C 4.024052 3.636015 2.525889 3.554997 3.567800 28 C 4.604449 4.771119 3.793533 4.696152 4.571909 29 C 4.615526 5.106206 4.334308 5.072641 5.081045 30 C 3.981935 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118621 6.635642 7.563239 33 H 1.077240 2.824273 3.703226 4.709218 5.898725 34 H 4.706204 2.637009 1.919494 2.478742 3.008482 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918456 5.584706 5.821818 4.936868 5.688536 37 H 8.708447 6.490269 6.815680 6.306888 7.008874 38 H 10.312383 8.254300 8.534742 8.253609 8.805087 39 H 9.001259 7.130263 6.869244 7.025202 7.145059 40 H 7.109550 4.979139 4.551658 4.566329 4.737909 41 H 4.533136 3.895092 2.722534 3.780233 3.653969 42 H 5.438912 6.153211 5.413663 6.115910 6.037269 43 H 4.436849 5.042089 4.676264 5.095519 5.453606 44 H 2.638817 1.086271 2.183353 2.663771 4.134486 45 H 3.272221 1.087342 2.157241 2.846670 4.213364 46 H 6.184334 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163383 1.088343 48 H 5.818618 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708397 1.398922 22 C 5.964687 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446478 2.417718 25 C 4.140598 3.761378 2.479112 3.709048 1.398310 26 C 3.835223 6.191971 5.722552 10.257518 6.734457 27 C 4.827998 7.187674 6.529842 10.533347 7.362477 28 C 6.071487 8.466737 7.874486 11.876151 8.738685 29 C 6.522989 8.911736 8.507677 12.897964 9.517527 30 C 5.829317 8.135355 7.910534 12.681644 9.046931 31 C 4.500260 6.782286 6.560240 11.425894 7.714579 32 H 7.059793 8.502693 7.734112 10.106532 8.040414 33 H 5.473839 7.181826 7.017166 11.439865 8.010382 34 H 2.469331 4.213050 3.202398 7.087679 3.801853 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718322 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032816 2.677114 4.580162 2.144446 41 H 4.847724 7.102202 6.268087 9.800302 6.919753 42 H 7.580172 9.971499 9.579678 13.920241 10.585969 43 H 6.474827 8.685089 8.601756 13.554559 9.808968 44 H 3.044471 4.662450 4.599494 9.534999 5.743879 45 H 2.632089 3.930134 3.455480 7.854077 4.314701 46 H 2.745148 4.782151 4.140262 8.473049 5.014223 47 H 2.699054 4.526422 4.395798 9.382484 5.560951 48 H 3.427902 5.713564 5.374886 10.150467 6.474967 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015420 9.053629 8.999000 7.884261 6.673731 27 C 8.706271 9.618469 9.368539 8.137981 7.045791 28 C 10.083267 10.999940 10.732040 9.483132 8.411866 29 C 10.820281 11.833694 11.693542 10.504174 9.355621 30 C 10.279729 11.387007 11.407198 10.315795 9.085079 31 C 8.923787 10.050469 10.126112 9.084366 7.825477 32 H 8.968581 9.532317 9.245855 8.346933 7.705963 33 H 8.977988 10.028285 10.214287 9.379865 8.252124 34 H 5.148608 6.027078 5.843525 4.702648 3.516918 35 H 6.802562 8.064264 8.377794 7.511426 6.139611 36 H 2.909717 4.235070 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400161 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285865 9.086418 8.704383 7.417408 6.422628 42 H 11.894827 12.899573 12.733647 11.524869 10.396045 43 H 10.990771 12.148255 12.253188 11.211730 9.951181 44 H 6.708158 7.877772 8.206347 7.444985 6.197174 45 H 5.311040 6.356360 6.568022 5.796267 4.630541 46 H 6.362419 7.338231 7.212554 6.061845 4.842130 47 H 6.749070 7.894651 8.044974 7.085630 5.785030 48 H 7.780547 8.868212 8.852692 7.736774 6.467235 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137119 5.136029 5.710461 6.256649 6.252330 33 H 3.395658 4.310101 4.740002 4.451033 3.559712 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234961 8.256361 9.528700 9.938636 9.113828 37 H 8.326444 9.154166 10.513555 11.135992 10.473259 38 H 10.034360 10.646029 12.028415 12.830121 12.335301 39 H 8.100000 8.171444 9.468246 10.583401 10.535075 40 H 5.844693 6.096461 7.444660 8.443689 8.269350 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360041 3.611567 4.716427 5.485157 5.324314 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038786 3.795161 4.214833 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715411 0.000000 33 H 2.933265 4.152841 0.000000 34 H 4.416138 5.390227 5.247605 0.000000 35 H 2.804533 7.004063 4.398960 3.488093 0.000000 36 H 7.763937 9.350258 8.015628 5.249461 5.199873 37 H 9.099209 9.417985 9.050784 5.696285 6.829031 38 H 10.984205 10.354138 10.832729 7.057161 8.936679 39 H 9.376437 8.350535 9.752239 4.963195 8.037915 40 H 7.066511 7.169824 7.724137 2.689804 5.584951 41 H 3.358345 5.063932 5.009568 3.154515 4.414017 42 H 3.376745 6.939982 5.224828 6.904382 5.947381 43 H 2.129402 6.930869 3.786197 6.532395 4.530778 44 H 2.972311 5.153516 2.540640 3.533885 2.451021 45 H 4.130951 4.682947 3.704676 2.395971 3.255692 46 H 4.353310 7.438583 6.392969 2.552147 3.054041 47 H 4.500931 8.579365 6.691771 3.836270 2.508405 48 H 3.199534 7.594388 5.775807 3.651981 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263297 0.000000 38 H 4.685995 2.449232 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769023 4.285873 4.942338 2.465913 0.000000 41 H 8.175457 8.844505 10.137673 7.346916 5.421286 42 H 10.993846 12.213987 13.900777 11.565372 9.465196 43 H 9.610821 11.099763 13.062884 11.484747 9.181689 44 H 5.522397 6.720044 8.685343 7.982349 5.776452 45 H 4.826678 5.504129 7.207106 6.317764 4.271547 46 H 5.799779 6.801716 8.358183 6.287569 3.971215 47 H 5.429612 6.936236 8.818148 7.500418 5.133875 48 H 6.718165 8.072206 9.856827 7.990596 5.625302 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478448 7.181603 6.118475 1.767023 0.000000 46 H 3.371171 6.436794 6.187904 4.651742 4.332313 47 H 4.719873 6.816331 6.074716 4.766471 4.906616 48 H 3.315581 5.103892 4.705189 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704163 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841087828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442557020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000007 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1365 21. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1268 224. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000057 0.000005917 0.000002332 2 9 0.000002971 0.000004358 0.000002090 3 9 -0.000002899 -0.000002580 -0.000001325 4 8 -0.000001003 -0.000001394 -0.000000719 5 7 0.000004999 -0.000001267 0.000000194 6 7 0.000004722 -0.000003911 -0.000001148 7 7 0.000007755 -0.000003131 -0.000000345 8 7 -0.000001565 0.000001356 0.000000355 9 7 -0.000003674 -0.000007616 -0.000003386 10 6 0.000006388 -0.000004869 -0.000001095 11 6 0.000006532 -0.000001116 0.000000304 12 6 0.000003277 0.000000656 0.000000608 13 6 0.000000117 0.000000749 0.000000340 14 6 -0.000001149 0.000003374 0.000001101 15 6 -0.000004213 0.000003421 0.000000866 16 6 -0.000000802 0.000003183 0.000001243 17 6 -0.000000243 0.000004130 0.000001570 18 6 -0.000001056 0.000001870 0.000000562 19 6 -0.000003312 -0.000006002 -0.000002771 20 6 -0.000001638 -0.000000212 -0.000000321 21 6 -0.000000863 0.000000015 -0.000000079 22 6 -0.000001361 -0.000001901 -0.000000886 23 6 -0.000002672 -0.000004068 -0.000001913 24 6 -0.000003501 -0.000004305 -0.000002019 25 6 -0.000003027 -0.000002363 -0.000001278 26 6 0.000000170 0.000000830 0.000000412 27 6 -0.000001300 -0.000000950 -0.000000565 28 6 -0.000001485 -0.000000791 -0.000000489 29 6 -0.000000099 0.000000945 0.000000386 30 6 0.000001402 0.000002774 0.000001194 31 6 0.000001374 0.000002780 0.000001226 32 1 0.000006809 -0.000006931 -0.000001930 33 1 0.000007069 0.000000957 0.000001170 34 1 -0.000001358 -0.000001270 -0.000000579 35 1 -0.000000171 0.000004916 0.000001898 36 1 0.000000152 0.000005078 0.000001990 37 1 0.000000199 0.000001651 0.000000684 38 1 -0.000000764 -0.000001693 -0.000000750 39 1 -0.000004560 -0.000005971 -0.000002867 40 1 -0.000003605 -0.000002567 -0.000001427 41 1 -0.000002408 -0.000002396 -0.000001208 42 1 -0.000000264 0.000001004 0.000000378 43 1 0.000002463 0.000004231 0.000001945 44 1 0.000004172 0.000002431 0.000001411 45 1 0.000003229 0.000000078 0.000000405 46 1 -0.000005248 0.000001814 0.000000108 47 1 -0.000005194 0.000005192 0.000001434 48 1 -0.000004421 0.000003598 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007755 RMS 0.000002881 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 0.000000045 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= 4.14D-11 DEPred=-3.11D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.30415801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587045D-03 Quartic linear search produced a step of -0.81392. Iteration 1 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 -0.00000 0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R34 2.64242 -0.00000 -0.00000 0.00000 -0.00000 2.64242 R35 2.60986 0.00000 -0.00000 0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62876 0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 -0.00000 0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 -0.00000 0.00000 2.03737 R47 2.61184 -0.00000 -0.00000 0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60861 0.00000 -0.00000 0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 0.00000 -0.00000 1.56211 A2 1.85403 0.00000 -0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 -0.00000 0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 -0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 0.00000 0.00000 1.97128 A16 1.87789 0.00000 -0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 -0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 -0.00000 0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 -0.00000 0.00000 1.90079 A25 1.93955 -0.00000 -0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 -0.00000 0.00000 1.91648 A29 1.87957 0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A31 1.91159 -0.00000 -0.00000 0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 0.00000 2.08567 A47 2.20820 0.00000 -0.00000 0.00000 -0.00000 2.20820 A48 2.11557 0.00000 -0.00000 -0.00000 -0.00000 2.11557 A49 2.09202 -0.00000 0.00000 -0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 0.00000 2.08991 A55 2.09977 -0.00000 -0.00000 0.00000 -0.00000 2.09977 A56 2.09348 0.00000 -0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 0.00000 2.09489 A59 2.09453 -0.00000 -0.00000 0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 -0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 0.00000 2.09344 A62 2.10006 -0.00000 -0.00000 0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 0.00000 2.08222 A65 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09262 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 -0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 -0.00000 0.00000 2.07461 A74 2.14027 0.00000 -0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 -0.00000 0.00000 2.06257 A76 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0.00000 -0.00000 3.07602 D10 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 0.00000 -0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00001 0.00000 0.00002 -1.34611 D15 2.79844 0.00000 0.00002 0.00000 0.00002 2.79846 D16 0.75154 0.00000 0.00002 0.00000 0.00002 0.75157 D17 1.70919 0.00000 0.00001 0.00000 0.00002 1.70921 D18 -0.42943 0.00000 0.00001 0.00001 0.00002 -0.42941 D19 -2.47633 -0.00000 0.00001 0.00001 0.00002 -2.47631 D20 -0.00290 -0.00000 -0.00000 0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 -0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 -0.00000 0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00001 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 -0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 -0.00000 0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 -0.00000 0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 -0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 -0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 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 0.000040 0.000004 NO Predicted change in Energy=-2.438208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103402 6.707355 2 9 0 -1.696997 11.031344 3.033322 3 9 0 2.321681 9.168300 -0.073677 4 8 0 1.177103 8.315075 4.493229 5 7 0 1.079505 11.286946 4.980477 6 7 0 2.365782 11.070339 5.323348 7 7 0 2.157527 13.025850 4.211452 8 7 0 -0.480710 7.326358 6.511798 9 7 0 3.577546 4.015328 12.028168 10 6 0 2.968086 12.140443 4.841970 11 6 0 0.976246 12.449066 4.316295 12 6 0 0.046940 10.313914 5.241101 13 6 0 0.063435 9.133607 4.239870 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263091 7.089971 3.487261 16 6 0 -1.428190 7.895640 5.824561 17 6 0 -2.170589 7.374862 8.072480 18 6 0 -0.877309 7.027773 7.795507 19 6 0 2.820986 4.525314 11.312750 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209784 6.269734 10.078394 22 6 0 0.686048 5.658906 10.933820 23 6 0 1.889907 5.153187 10.432337 24 6 0 2.181792 5.265557 9.070268 25 6 0 1.276015 5.876131 8.223187 26 6 0 0.193143 9.629451 2.812232 27 6 0 1.221572 9.170869 1.995444 28 6 0 1.318252 9.627102 0.694057 29 6 0 0.425108 10.532920 0.153631 30 6 0 -0.603142 11.000369 0.960314 31 6 0 -0.697118 10.542553 2.259209 32 1 0 4.028946 12.289685 4.956884 33 1 0 0.036008 12.825312 3.949092 34 1 0 0.990442 7.853033 5.328557 35 1 0 -2.085186 8.975608 4.125583 36 1 0 -2.727385 7.232317 8.982246 37 1 0 -1.128337 6.670720 10.482282 38 1 0 0.463853 5.576390 11.987640 39 1 0 3.111369 4.873668 8.683863 40 1 0 1.495465 5.957874 7.169244 41 1 0 1.937462 8.463525 2.382129 42 1 0 0.535750 10.864246 -0.867923 43 1 0 -1.327366 11.713822 0.596299 44 1 0 -0.907523 10.831615 5.209940 45 1 0 0.199422 9.921293 6.243553 46 1 0 -0.412948 6.452166 3.721820 47 1 0 -2.178846 6.518881 3.627762 48 1 0 -1.198198 7.387810 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626152 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382840 3.400839 5.619264 3.013130 0.000000 6 N 6.202824 4.663895 5.722550 3.113445 1.348698 7 N 7.487715 4.497044 5.768013 4.819962 2.185708 8 N 2.551088 5.225521 7.390172 2.792942 4.523878 9 N 9.328286 12.567917 13.213061 9.001403 10.430081 10 C 7.365013 5.124871 5.780577 4.238241 2.077108 11 C 6.296676 3.286668 5.643180 4.142648 1.342506 12 C 3.966939 2.903500 5.893534 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493545 14 C 2.844705 3.066476 5.789314 2.437397 3.822600 15 C 3.752912 3.991085 5.463545 2.909879 5.033095 16 C 1.731084 4.206650 7.104253 2.955659 4.301391 17 C 1.711817 6.243979 9.474006 4.990198 5.952142 18 C 2.538353 6.275259 8.760106 4.096681 5.467547 19 C 8.171469 11.458164 12.306801 7.973112 9.426033 20 C 3.975386 7.547045 9.487655 4.770103 6.243072 21 C 4.688071 8.632367 10.857004 6.107449 7.267973 22 C 6.059508 9.846819 11.668596 6.984095 8.201947 23 C 6.748947 10.107623 11.255394 6.765991 8.246365 24 C 6.284006 9.205108 9.942973 5.590908 7.361967 25 C 4.971931 7.896184 8.987199 4.457670 6.311157 26 C 5.204326 2.363644 3.615496 2.349790 2.869532 27 C 6.352256 3.613391 2.343398 2.640698 3.661745 28 C 7.503186 4.066421 1.344167 4.021821 4.602768 29 C 7.741326 3.611699 2.347519 4.931170 4.929018 30 C 6.834386 2.344107 3.602805 4.781377 4.367509 31 C 5.531729 1.355701 4.055130 3.669497 3.334038 32 H 8.284729 6.170083 6.161521 4.913808 3.115324 33 H 6.208093 2.657116 5.897518 4.684061 2.125844 34 H 4.137666 4.753114 5.717190 0.972676 3.452658 35 H 2.845103 2.360037 6.090271 3.348731 4.011034 36 H 2.442263 7.133302 10.547551 6.047203 6.851757 37 H 4.410328 8.650169 11.382830 6.624780 7.513586 38 H 6.752840 10.705401 12.721192 8.010950 9.060343 39 H 7.106809 9.641886 9.785805 5.757263 7.679432 40 H 4.915327 7.282703 7.965511 3.580336 5.776048 41 H 6.501106 4.497448 2.583663 2.248761 3.931820 42 H 8.765272 4.498087 2.587781 5.970893 5.888814 43 H 7.270612 2.557632 4.499343 5.745425 5.019588 44 H 3.696769 2.323968 6.411786 3.345492 2.051405 45 H 3.625322 3.890270 6.706593 2.568937 2.057891 46 H 4.223605 4.805380 5.409379 2.567833 5.214090 47 H 3.538157 4.576883 6.401157 3.903554 5.931368 48 H 4.648453 3.724708 4.678654 3.272339 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688505 0.000000 9 N 9.807964 12.012786 7.606753 0.000000 10 C 1.318946 1.355915 6.152880 10.864179 0.000000 11 C 2.201330 1.318749 5.760650 11.720396 2.083028 12 C 2.440485 3.587388 3.289161 9.909675 3.468228 13 C 3.197758 4.419908 2.953626 9.960088 4.223812 14 C 4.643355 5.818185 2.463187 10.008026 5.714939 15 C 5.690630 6.889104 3.133022 10.287482 6.726468 16 C 4.972338 6.463632 1.301575 8.865605 6.189594 17 C 6.464745 8.097765 2.300820 7.744352 7.717055 18 C 5.742086 7.617914 1.376355 6.843682 7.046264 19 C 8.883552 11.096294 6.464996 1.159436 9.994139 20 C 6.221880 8.289711 2.455755 5.377742 7.517194 21 C 7.231168 9.255824 3.729672 4.819526 8.484351 22 C 7.973863 10.081039 4.867853 3.501387 9.183063 23 C 7.832044 10.037423 5.070810 2.586412 9.013125 24 C 6.911494 9.155919 4.228662 3.501482 8.109305 25 C 6.047847 8.245579 2.849227 4.820530 7.316921 26 C 3.619699 4.165591 4.409661 11.309555 4.257374 27 C 3.999018 4.543961 5.166956 11.523271 4.468936 28 C 4.960906 4.962654 6.509670 12.847510 5.122892 29 C 5.548063 5.067729 7.178359 13.907606 5.570582 30 C 5.277829 4.721628 6.658253 13.739227 5.396360 31 C 4.364500 4.257583 5.336222 12.502399 4.760003 32 H 2.094568 2.144718 6.883994 10.893659 1.077452 33 H 3.224338 2.147066 6.088757 12.467148 3.140598 34 H 3.498949 5.419230 1.960034 8.142842 4.746549 35 H 5.062969 5.866213 3.314875 10.914292 6.005410 36 H 7.352434 8.954768 3.340584 7.705765 8.583121 37 H 7.627589 9.513564 4.076030 5.620161 8.860681 38 H 8.843844 10.901013 5.825755 3.483337 10.020906 39 H 7.088561 9.347211 4.861747 3.484027 8.221113 40 H 5.504732 7.690458 2.492038 5.631846 6.768232 41 H 3.953443 4.920332 4.918829 10.748135 4.542327 42 H 6.459360 5.753498 8.246826 14.915407 6.336231 43 H 6.033109 5.189916 7.413488 14.629169 6.054638 44 H 3.283958 3.899511 3.763487 10.633243 4.107162 45 H 2.619198 4.195461 2.695964 8.930505 3.815044 46 H 5.622611 7.075338 2.924514 9.531928 6.711381 47 H 6.651648 7.841267 3.442869 10.486689 7.717976 48 H 5.879067 6.795461 4.132726 11.228104 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439670 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867012 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892142 2.503748 1.499663 2.477768 17 C 7.054008 4.644585 4.772101 3.903873 4.682836 18 C 6.703059 4.263561 4.238171 3.656466 4.325932 19 C 10.730297 8.835618 8.880658 8.881282 9.192140 20 C 7.544526 5.242672 5.249533 4.912655 5.438143 21 C 8.531857 6.310365 6.508823 6.131029 6.724974 22 C 9.485890 7.381369 7.567705 7.321292 7.829325 23 C 9.564026 7.548415 7.584616 7.508225 7.869346 24 C 8.698069 6.686257 6.540795 6.558146 6.809234 25 C 7.652263 5.486109 5.286617 5.199988 5.509035 26 C 3.290241 2.527700 1.516850 2.516212 3.004204 27 C 4.024066 3.636014 2.525889 3.554998 3.567801 28 C 4.604461 4.771117 3.793533 4.696152 4.571909 29 C 4.615532 5.106204 4.334308 5.072641 5.081044 30 C 3.981935 4.383944 3.832050 4.406896 4.702362 31 C 3.265967 3.081814 2.546878 3.134166 3.707932 32 H 3.123256 4.454303 5.118614 6.635637 7.563231 33 H 1.077240 2.824274 3.703241 4.709223 5.898736 34 H 4.706208 2.637002 1.919493 2.478746 3.008496 35 H 4.633966 2.753435 2.157452 1.089591 2.153816 36 H 7.918487 5.584737 5.821830 4.936867 5.688522 37 H 8.708498 6.490310 6.815706 6.306894 7.008870 38 H 10.312407 8.254317 8.534757 8.253615 8.805096 39 H 9.001169 7.130191 6.869211 7.025205 7.145108 40 H 7.109463 4.979061 4.551618 4.566331 4.737961 41 H 4.533153 3.895091 2.722534 3.780234 3.653972 42 H 5.438917 6.153209 5.413662 6.115910 6.037269 43 H 4.436844 5.042087 4.676264 5.095519 5.453603 44 H 2.638813 1.086271 2.183352 2.663767 4.134484 45 H 3.272218 1.087342 2.157241 2.846674 4.213369 46 H 6.184341 4.175262 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818624 4.236244 2.805494 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722554 10.257513 6.734457 27 C 4.827999 7.187681 6.529846 10.533351 7.362481 28 C 6.071489 8.466742 7.874491 11.876157 8.738690 29 C 6.522990 8.911742 8.507680 12.897965 9.517529 30 C 5.829318 8.135361 7.910535 12.681637 9.046929 31 C 4.500261 6.782294 6.560240 11.425884 7.714576 32 H 7.059803 8.502744 7.734134 10.106516 8.040426 33 H 5.473840 7.181839 7.017159 11.439822 8.010362 34 H 2.469335 4.213060 3.202404 7.087678 3.801856 35 H 2.117664 4.260010 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718317 2.721995 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032821 2.677116 4.580161 2.144447 41 H 4.847726 7.102209 6.268093 9.800312 6.919760 42 H 7.580173 9.971504 9.579681 13.920243 10.585971 43 H 6.474828 8.685096 8.601756 13.554549 9.808964 44 H 3.044470 4.662468 4.599487 9.534962 5.743860 45 H 2.632099 3.930170 3.455484 7.854040 4.314687 46 H 2.745151 4.782145 4.140276 8.473093 5.014250 47 H 2.699050 4.526399 4.395801 9.382519 5.560967 48 H 3.427902 5.713554 5.374894 10.150502 6.474984 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053638 8.998997 7.884245 6.673714 27 C 8.706287 9.618483 9.368543 8.137974 7.045782 28 C 10.083283 10.999955 10.732046 9.483127 8.411859 29 C 10.820293 11.833705 11.693543 10.504164 9.355611 30 C 10.279738 11.387013 11.407193 10.315779 9.085063 31 C 8.923796 10.050474 10.126104 9.084346 7.825458 32 H 8.968640 9.532363 9.245847 8.346873 7.705909 33 H 8.977993 10.028277 10.214251 9.379805 8.252068 34 H 5.148624 6.027090 5.843525 4.702632 3.516899 35 H 6.802561 8.064263 8.377793 7.511424 6.139609 36 H 2.909712 4.235066 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285884 9.086437 8.704393 7.417405 6.422622 42 H 11.894840 12.899585 12.733649 11.524861 10.396036 43 H 10.990778 12.148258 12.253180 11.211711 9.951163 44 H 6.708162 7.877765 8.206314 7.444932 6.197122 45 H 5.311057 6.356363 6.567990 5.796205 4.630480 46 H 6.362436 7.338256 7.212595 6.061899 4.842181 47 H 6.749068 7.894659 8.045005 7.085679 5.785077 48 H 7.780556 8.868229 8.852723 7.736816 6.467273 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137096 5.135999 5.710420 6.256604 6.252291 33 H 3.395684 4.310134 4.740037 4.451065 3.559737 34 H 3.181704 3.591622 4.973266 5.855019 5.614871 35 H 2.709831 3.938307 4.876803 4.950071 4.039188 36 H 7.234971 8.256369 9.528706 9.938643 9.113836 37 H 8.326468 9.154192 10.513579 11.136014 10.473279 38 H 10.034376 10.646050 12.028436 12.830138 12.335313 39 H 8.099973 8.171427 9.468232 10.583383 10.535050 40 H 5.844662 6.096438 7.444641 8.443668 8.269324 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433323 5.668795 6.124718 5.451709 46 H 3.360035 3.611561 4.716421 5.485150 5.324307 47 H 3.995881 4.610893 5.522441 5.912924 5.448106 48 H 2.664138 3.038792 3.795166 4.214833 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715382 0.000000 33 H 2.933287 4.152841 0.000000 34 H 4.416138 5.390225 5.247612 0.000000 35 H 2.804532 7.004054 4.398958 3.488095 0.000000 36 H 7.763947 9.350321 8.015645 5.249473 5.199871 37 H 9.099229 9.418087 9.050816 5.696312 6.829033 38 H 10.984216 10.354214 10.832736 7.057180 8.936679 39 H 9.376407 8.350427 9.752156 4.963167 8.037911 40 H 7.066480 7.169720 7.724060 2.689759 5.584949 41 H 3.358345 5.063908 5.009600 3.154518 4.414019 42 H 3.376745 6.939933 5.224860 6.904384 5.947383 43 H 2.129402 6.930829 3.786215 6.532395 4.530778 44 H 2.972313 5.153517 2.540634 3.533878 2.451016 45 H 4.130950 4.682953 3.704670 2.395962 3.255695 46 H 4.353304 7.438578 6.392982 2.552163 3.054041 47 H 4.500932 8.579359 6.691779 3.836280 2.508407 48 H 3.199531 7.594376 5.775823 3.651997 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263284 0.000000 38 H 4.685989 2.449231 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465912 0.000000 41 H 8.175464 8.844533 10.137698 7.346903 5.421265 42 H 10.993852 12.214009 13.900795 11.565356 9.465178 43 H 9.610829 11.099781 13.062893 11.484719 9.181662 44 H 5.522420 6.720074 8.685348 7.982279 5.776381 45 H 4.826720 5.504179 7.207124 6.317679 4.271454 46 H 5.799770 6.801720 8.358202 6.287634 3.971284 47 H 5.429584 6.936214 8.818146 7.500483 5.133944 48 H 6.718150 8.072205 9.856839 7.990648 5.625352 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478446 7.181600 6.118474 1.767023 0.000000 46 H 3.371167 6.436787 6.187897 4.651740 4.332319 47 H 4.719876 6.816334 6.074718 4.766468 4.906621 48 H 3.315591 5.103893 4.705184 4.427656 4.777179 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841933553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443402734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= 0.000012 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000013 -0.000017 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2337 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000156 0.000005988 0.000002360 2 9 0.000002972 0.000004404 0.000002065 3 9 -0.000002891 -0.000002580 -0.000001345 4 8 -0.000001069 -0.000001340 -0.000000664 5 7 0.000004914 -0.000001289 0.000000037 6 7 0.000004746 -0.000003826 -0.000000910 7 7 0.000007678 -0.000003206 -0.000000408 8 7 -0.000001523 0.000001288 0.000000321 9 7 -0.000003697 -0.000007622 -0.000003404 10 6 0.000006416 -0.000004881 -0.000001136 11 6 0.000006617 -0.000001024 0.000000355 12 6 0.000003262 0.000000607 0.000000609 13 6 0.000000181 0.000000835 0.000000312 14 6 -0.000001175 0.000003294 0.000001160 15 6 -0.000004142 0.000003488 0.000000894 16 6 -0.000000902 0.000003249 0.000001194 17 6 -0.000000269 0.000004161 0.000001581 18 6 -0.000001101 0.000001833 0.000000586 19 6 -0.000003284 -0.000006003 -0.000002754 20 6 -0.000001651 -0.000000223 -0.000000272 21 6 -0.000000829 0.000000078 -0.000000069 22 6 -0.000001364 -0.000001888 -0.000000900 23 6 -0.000002705 -0.000004059 -0.000001889 24 6 -0.000003521 -0.000004305 -0.000002065 25 6 -0.000003000 -0.000002463 -0.000001295 26 6 0.000000140 0.000000830 0.000000360 27 6 -0.000001337 -0.000000939 -0.000000527 28 6 -0.000001472 -0.000000820 -0.000000480 29 6 -0.000000112 0.000000981 0.000000369 30 6 0.000001369 0.000002776 0.000001232 31 6 0.000001434 0.000002691 0.000001209 32 1 0.000006809 -0.000006931 -0.000001930 33 1 0.000007076 0.000000907 0.000001157 34 1 -0.000001403 -0.000001272 -0.000000648 35 1 -0.000000181 0.000004840 0.000001881 36 1 0.000000161 0.000005055 0.000002000 37 1 0.000000210 0.000001692 0.000000686 38 1 -0.000000757 -0.000001676 -0.000000745 39 1 -0.000004558 -0.000005993 -0.000002870 40 1 -0.000003615 -0.000002578 -0.000001426 41 1 -0.000002413 -0.000002380 -0.000001211 42 1 -0.000000258 0.000001000 0.000000364 43 1 0.000002454 0.000004230 0.000001938 44 1 0.000004221 0.000002440 0.000001451 45 1 0.000003255 0.000000057 0.000000397 46 1 -0.000005249 0.000001797 0.000000115 47 1 -0.000005193 0.000005196 0.000001423 48 1 -0.000004400 0.000003583 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007678 RMS 0.000002882 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 0.000000018 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= -6.18D-11 DEPred=-2.44D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.30396046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.167492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103435 6.707367 2 9 0 -1.697010 11.031333 3.033305 3 9 0 2.321692 9.168299 -0.073669 4 8 0 1.177107 8.315097 4.493240 5 7 0 1.079490 11.286960 4.980481 6 7 0 2.365759 11.070366 5.323391 7 7 0 2.157524 13.025855 4.211450 8 7 0 -0.480709 7.326354 6.511797 9 7 0 3.577539 4.015288 12.028148 10 6 0 2.968070 12.140464 4.842008 11 6 0 0.976243 12.449067 4.316275 12 6 0 0.046923 10.313929 5.241097 13 6 0 0.063432 9.133617 4.239871 14 6 0 -1.258352 8.319585 4.396130 15 6 0 -1.263071 7.089964 3.487269 16 6 0 -1.428187 7.895646 5.824563 17 6 0 -2.170576 7.374891 8.072491 18 6 0 -0.877304 7.027783 7.795511 19 6 0 2.820982 4.525282 11.312734 20 6 0 0.069024 6.385151 8.712402 21 6 0 -0.209765 6.269757 10.078397 22 6 0 0.686064 5.658918 10.933819 23 6 0 1.889905 5.153166 10.432326 24 6 0 2.181775 5.265514 9.070252 25 6 0 1.276001 5.876098 8.223176 26 6 0 0.193141 9.629454 2.812231 27 6 0 1.221576 9.170874 1.995450 28 6 0 1.318257 9.627099 0.694059 29 6 0 0.425108 10.532907 0.153625 30 6 0 -0.603148 11.000353 0.960301 31 6 0 -0.697125 10.542545 2.259199 32 1 0 4.028926 12.289713 4.956946 33 1 0 0.036012 12.825301 3.949040 34 1 0 0.990442 7.853048 5.328564 35 1 0 -2.085187 8.975598 4.125576 36 1 0 -2.727368 7.232358 8.982261 37 1 0 -1.128304 6.670768 10.482293 38 1 0 0.463881 5.576419 11.987643 39 1 0 3.111339 4.873600 8.683839 40 1 0 1.495439 5.957825 7.169228 41 1 0 1.937471 8.463538 2.382141 42 1 0 0.535750 10.864226 -0.867932 43 1 0 -1.327377 11.713797 0.596279 44 1 0 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6.243976 9.474001 4.990191 5.952120 18 C 2.538353 6.275264 8.760101 4.096678 5.467543 19 C 8.171468 11.458180 12.306789 7.973112 9.426054 20 C 3.975386 7.547054 9.487648 4.770101 6.243077 21 C 4.688072 8.632372 10.856992 6.107439 7.267961 22 C 6.059509 9.846827 11.668582 6.984086 8.201943 23 C 6.748947 10.107637 11.255384 6.765991 8.246382 24 C 6.284005 9.205128 9.942967 5.590917 7.362002 25 C 4.971930 7.896202 8.987196 4.457680 6.311189 26 C 5.204319 2.363644 3.615496 2.349790 2.869538 27 C 6.352251 3.613391 2.343398 2.640699 3.661751 28 C 7.503182 4.066421 1.344167 4.021821 4.602777 29 C 7.741321 3.611699 2.347519 4.931170 4.929031 30 C 6.834380 2.344107 3.602805 4.781377 4.367524 31 C 5.531721 1.355701 4.055130 3.669497 3.334050 32 H 8.284689 6.170110 6.161571 4.913804 3.115324 33 H 6.208084 2.657115 5.897473 4.684036 2.125843 34 H 4.137657 4.753116 5.717187 0.972676 3.452657 35 H 2.845103 2.360040 6.090269 3.348731 4.011040 36 H 2.442264 7.133297 10.547546 6.047194 6.851730 37 H 4.410330 8.650166 11.382814 6.624763 7.513555 38 H 6.752841 10.705405 12.721175 8.010937 9.060329 39 H 7.106807 9.641911 9.785803 5.757280 7.679483 40 H 4.915325 7.282725 7.965513 3.580360 5.776098 41 H 6.501102 4.497448 2.583663 2.248761 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888827 43 H 7.270605 2.557632 4.499343 5.745425 5.019604 44 H 3.696749 2.323965 6.411783 3.345492 2.051406 45 H 3.625283 3.890269 6.706598 2.568938 2.057890 46 H 4.223619 4.805384 5.409379 2.567834 5.214087 47 H 3.538186 4.576884 6.401151 3.903554 5.931368 48 H 4.648470 3.724712 4.678647 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688510 0.000000 9 N 9.807972 12.012807 7.606752 0.000000 10 C 1.318946 1.355915 6.152879 10.864187 0.000000 11 C 2.201330 1.318749 5.760660 11.720425 2.083028 12 C 2.440485 3.587388 3.289175 9.909702 3.468227 13 C 3.197768 4.419903 2.953631 9.960095 4.223815 14 C 4.643359 5.818186 2.463185 10.008023 5.714942 15 C 5.690637 6.889100 3.133008 10.287456 6.726472 16 C 4.972327 6.463628 1.301575 8.865604 6.189585 17 C 6.464705 8.097745 2.300820 7.744352 7.717019 18 C 5.742065 7.617909 1.376355 6.843681 7.046246 19 C 8.883556 11.096312 6.464995 1.159436 9.994144 20 C 6.221867 8.289713 2.455755 5.377741 7.517183 21 C 7.231131 9.255808 3.729671 4.819526 8.484316 22 C 7.973835 10.081031 4.867851 3.501387 9.183036 23 C 7.832044 10.037437 5.070809 2.586412 9.013125 24 C 6.911521 9.155951 4.228661 3.501482 8.109331 25 C 6.047871 8.245608 2.849226 4.820530 7.316944 26 C 3.619726 4.165591 4.409663 11.309559 4.257393 27 C 3.999052 4.543955 5.166955 11.523267 4.468959 28 C 4.960946 4.962655 6.509668 12.847504 5.122925 29 C 5.548105 5.067741 7.178359 13.907605 5.570622 30 C 5.277866 4.721646 6.658256 13.739233 5.396397 31 C 4.364530 4.257597 5.336226 12.502408 4.760032 32 H 2.094568 2.144718 6.883989 10.893657 1.077452 33 H 3.224338 2.147066 6.088772 12.467187 3.140598 34 H 3.498950 5.419220 1.960034 8.142844 4.746544 35 H 5.062977 5.866222 3.314876 10.914293 6.005420 36 H 7.352386 8.954742 3.340584 7.705766 8.583077 37 H 7.627529 9.513530 4.076029 5.620161 8.860624 38 H 8.843802 10.900995 5.825754 3.483337 10.020865 39 H 7.088611 9.347261 4.861747 3.484027 8.221162 40 H 5.504784 7.690504 2.492037 5.631846 6.768281 41 H 3.953471 4.920318 4.918825 10.748126 4.542342 42 H 6.459404 5.753513 8.246825 14.915405 6.336274 43 H 6.033145 5.189941 7.413492 14.629179 6.054678 44 H 3.283955 3.899514 3.763508 10.633278 4.107162 45 H 2.619190 4.195461 2.695979 8.930539 3.815039 46 H 5.622617 7.075330 2.924495 9.531892 6.711381 47 H 6.651653 7.841266 3.442855 10.486658 7.717980 48 H 5.879080 6.795459 4.132714 11.228076 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053998 4.644571 4.772094 3.903874 4.682842 18 C 6.703061 4.263564 4.238171 3.656465 4.325925 19 C 10.730324 8.835644 8.880665 8.881278 9.192115 20 C 7.544538 5.242685 5.249536 4.912653 5.438129 21 C 8.531854 6.310364 6.508819 6.131027 6.724966 22 C 9.485895 7.381376 7.567704 7.321289 7.829312 23 C 9.564049 7.548438 7.584622 7.508221 7.869324 24 C 8.698105 6.686293 6.540809 6.558143 6.809205 25 C 7.652297 5.486143 5.286631 5.199986 5.509008 26 C 3.290230 2.527701 1.516850 2.516212 3.004203 27 C 4.024048 3.636015 2.525889 3.554997 3.567798 28 C 4.604446 4.771119 3.793533 4.696151 4.571906 29 C 4.615525 5.106207 4.334308 5.072640 5.081042 30 C 3.981935 4.383946 3.832051 4.406896 4.702362 31 C 3.265968 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118621 6.635641 7.563238 33 H 1.077240 2.824274 3.703224 4.709219 5.898724 34 H 4.706199 2.637008 1.919494 2.478742 3.008485 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918472 5.584718 5.821822 4.936868 5.688530 37 H 8.708480 6.490294 6.815694 6.306892 7.008869 38 H 10.312404 8.254316 8.534751 8.253612 8.805086 39 H 9.001219 7.130238 6.869231 7.025202 7.145073 40 H 7.109510 4.979109 4.551641 4.566328 4.737925 41 H 4.533131 3.895093 2.722534 3.780233 3.653967 42 H 5.438911 6.153211 5.413663 6.115909 6.037266 43 H 4.436852 5.042090 4.676264 5.095519 5.453604 44 H 2.638818 1.086271 2.183353 2.663772 4.134487 45 H 3.272222 1.087342 2.157241 2.846669 4.213364 46 H 6.184331 4.175262 2.772264 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818616 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734458 27 C 4.827997 7.187676 6.529843 10.533347 7.362478 28 C 6.071487 8.466738 7.874487 11.876151 8.738686 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135358 7.910535 12.681643 9.046932 31 C 4.500261 6.782290 6.560241 11.425893 7.714580 32 H 7.059792 8.502701 7.734109 10.106510 8.040406 33 H 5.473844 7.181842 7.017172 11.439858 8.010384 34 H 2.469331 4.213052 3.202400 7.087679 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721996 4.570515 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756442 4.032818 2.677115 4.580162 2.144446 41 H 4.847723 7.102203 6.268087 9.800303 6.919753 42 H 7.580172 9.971500 9.579679 13.920241 10.585969 43 H 6.474828 8.685093 8.601758 13.554558 9.808968 44 H 3.044476 4.662464 4.599500 9.534996 5.743882 45 H 2.632089 3.930144 3.455483 7.854072 4.314701 46 H 2.745149 4.782148 4.140264 8.473059 5.014229 47 H 2.699052 4.526413 4.395797 9.382491 5.560953 48 H 3.427902 5.713560 5.374887 10.150476 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.999000 7.884254 6.673723 27 C 8.706277 9.618474 9.368539 8.137976 7.045785 28 C 10.083273 10.999946 10.732041 9.483127 8.411860 29 C 10.820288 11.833699 11.693543 10.504168 9.355615 30 C 10.279736 11.387012 11.407198 10.315788 9.085072 31 C 8.923795 10.050475 10.126112 9.084358 7.825470 32 H 8.968592 9.532322 9.245837 8.346893 7.705927 33 H 8.978006 10.028297 10.214283 9.379845 8.252105 34 H 5.148615 6.027084 5.843525 4.702642 3.516910 35 H 6.802563 8.064265 8.377794 7.511425 6.139610 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086424 8.704384 7.417403 6.422622 42 H 11.894834 12.899579 12.733647 11.524863 10.396039 43 H 10.990778 12.148261 12.253188 11.211723 9.951174 44 H 6.708173 7.877783 8.206346 7.444973 6.197162 45 H 5.311055 6.356370 6.568018 5.796250 4.630523 46 H 6.362420 7.338234 7.212564 6.061860 4.842145 47 H 6.749064 7.894648 8.044980 7.085643 5.785044 48 H 7.780548 8.868215 8.852699 7.736786 6.467246 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137122 5.136032 5.710468 6.256658 6.252339 33 H 3.395654 4.310095 4.739994 4.451027 3.559709 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234964 8.256363 9.528701 9.938639 9.113832 37 H 8.326457 9.154178 10.513566 11.136004 10.473272 38 H 10.034369 10.646038 12.028424 12.830131 12.335310 39 H 8.099988 8.171433 9.468236 10.583390 10.535063 40 H 5.844678 6.096448 7.444648 8.443677 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433327 5.668800 6.124722 5.451711 46 H 3.360038 3.611562 4.716422 5.485151 5.324309 47 H 3.995879 4.610890 5.522436 5.912920 5.448103 48 H 2.664136 3.038786 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715417 0.000000 33 H 2.933263 4.152841 0.000000 34 H 4.416138 5.390220 5.247601 0.000000 35 H 2.804533 7.004065 4.398963 3.488093 0.000000 36 H 7.763942 9.350268 8.015647 5.249464 5.199872 37 H 9.099222 9.418016 9.050818 5.696297 6.829035 38 H 10.984214 10.354156 10.832751 7.057170 8.936681 39 H 9.376425 8.350475 9.752206 4.963183 8.037912 40 H 7.066497 7.169767 7.724103 2.689784 5.584949 41 H 3.358345 5.063933 5.009561 3.154515 4.414017 42 H 3.376745 6.939992 5.224823 6.904382 5.947382 43 H 2.129402 6.930879 3.786196 6.532395 4.530778 44 H 2.972309 5.153516 2.540641 3.533886 2.451021 45 H 4.130951 4.682947 3.704678 2.395970 3.255690 46 H 4.353306 7.438580 6.392966 2.552151 3.054041 47 H 4.500931 8.579365 6.691771 3.836272 2.508406 48 H 3.199532 7.594390 5.775805 3.651985 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175457 8.844516 10.137681 7.346905 5.421272 42 H 10.993848 12.213999 13.900786 11.565362 9.465185 43 H 9.610826 11.099777 13.062894 11.484735 9.181676 44 H 5.522412 6.720071 8.685360 7.982329 5.776429 45 H 4.826690 5.504156 7.207123 6.317738 4.271514 46 H 5.799775 6.801713 8.358185 6.287588 3.971237 47 H 5.429601 6.936223 8.818141 7.500438 5.133898 48 H 6.718160 8.072204 9.856828 7.990611 5.625317 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371166 6.436788 6.187899 4.651743 4.332314 47 H 4.719872 6.816329 6.074716 4.766473 4.906615 48 H 3.315583 5.103889 4.705185 4.427658 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839828335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441297560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000020 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2750 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000093 0.000005903 0.000002308 2 9 0.000002972 0.000004394 0.000002074 3 9 -0.000002895 -0.000002576 -0.000001335 4 8 -0.000001095 -0.000001383 -0.000000667 5 7 0.000004976 -0.000001290 0.000000102 6 7 0.000004776 -0.000003881 -0.000001028 7 7 0.000007618 -0.000003139 -0.000000296 8 7 -0.000001530 0.000001354 0.000000381 9 7 -0.000003677 -0.000007619 -0.000003384 10 6 0.000006426 -0.000004937 -0.000001192 11 6 0.000006610 -0.000000980 0.000000326 12 6 0.000003220 0.000000585 0.000000597 13 6 0.000000250 0.000000771 0.000000336 14 6 -0.000001166 0.000003353 0.000001152 15 6 -0.000004199 0.000003429 0.000000872 16 6 -0.000000886 0.000003202 0.000001173 17 6 -0.000000219 0.000004153 0.000001608 18 6 -0.000001088 0.000001819 0.000000570 19 6 -0.000003306 -0.000006003 -0.000002771 20 6 -0.000001659 -0.000000199 -0.000000307 21 6 -0.000000851 0.000000010 -0.000000082 22 6 -0.000001354 -0.000001880 -0.000000895 23 6 -0.000002704 -0.000004056 -0.000001894 24 6 -0.000003521 -0.000004315 -0.000002050 25 6 -0.000003002 -0.000002380 -0.000001273 26 6 0.000000122 0.000000875 0.000000367 27 6 -0.000001328 -0.000000938 -0.000000541 28 6 -0.000001468 -0.000000817 -0.000000488 29 6 -0.000000119 0.000000979 0.000000377 30 6 0.000001401 0.000002763 0.000001220 31 6 0.000001442 0.000002689 0.000001217 32 1 0.000006805 -0.000006924 -0.000001930 33 1 0.000007081 0.000000906 0.000001180 34 1 -0.000001353 -0.000001236 -0.000000629 35 1 -0.000000164 0.000004904 0.000001903 36 1 0.000000160 0.000005071 0.000001998 37 1 0.000000204 0.000001681 0.000000685 38 1 -0.000000759 -0.000001682 -0.000000749 39 1 -0.000004555 -0.000005984 -0.000002872 40 1 -0.000003611 -0.000002580 -0.000001430 41 1 -0.000002407 -0.000002388 -0.000001207 42 1 -0.000000260 0.000001006 0.000000374 43 1 0.000002456 0.000004236 0.000001943 44 1 0.000004184 0.000002416 0.000001420 45 1 0.000003245 0.000000092 0.000000407 46 1 -0.000005257 0.000001813 0.000000104 47 1 -0.000005192 0.000005192 0.000001431 48 1 -0.000004417 0.000003589 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007619 RMS 0.000002881 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 0.000000025 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= 7.41D-11 DEPred=-1.17D-11 R=-6.35D+00 Trust test=-6.35D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.74028142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 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-0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000026 0.000004 NO Predicted change in Energy=-9.762274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902693 8.103407 6.707355 2 9 0 -1.696998 11.031344 3.033323 3 9 0 2.321677 9.168301 -0.073680 4 8 0 1.177103 8.315076 4.493227 5 7 0 1.079506 11.286944 4.980478 6 7 0 2.365782 11.070337 5.323351 7 7 0 2.157530 13.025848 4.211454 8 7 0 -0.480710 7.326355 6.511797 9 7 0 3.577545 4.015330 12.028170 10 6 0 2.968087 12.140441 4.841974 11 6 0 0.976248 12.449064 4.316296 12 6 0 0.046940 10.313914 5.241101 13 6 0 0.063435 9.133607 4.239869 14 6 0 -1.258355 8.319585 4.396129 15 6 0 -1.263086 7.089968 3.487261 16 6 0 -1.428190 7.895640 5.824560 17 6 0 -2.170588 7.374865 8.072480 18 6 0 -0.877309 7.027773 7.795507 19 6 0 2.820986 4.525315 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209784 6.269735 10.078393 22 6 0 0.686047 5.658908 10.933820 23 6 0 1.889906 5.153187 10.432337 24 6 0 2.181791 5.265556 9.070268 25 6 0 1.276015 5.876129 8.223187 26 6 0 0.193141 9.629452 2.812231 27 6 0 1.221570 9.170870 1.995443 28 6 0 1.318249 9.627104 0.694055 29 6 0 0.425105 10.532922 0.153631 30 6 0 -0.603145 11.000371 0.960314 31 6 0 -0.697119 10.542554 2.259209 32 1 0 4.028947 12.289681 4.956888 33 1 0 0.036011 12.825312 3.949092 34 1 0 0.990442 7.853032 5.328554 35 1 0 -2.085187 8.975604 4.125580 36 1 0 -2.727384 7.232322 8.982246 37 1 0 -1.128337 6.670722 10.482282 38 1 0 0.463853 5.576392 11.987640 39 1 0 3.111369 4.873667 8.683863 40 1 0 1.495465 5.957872 7.169243 41 1 0 1.937460 8.463525 2.382126 42 1 0 0.535746 10.864248 -0.867924 43 1 0 -1.327368 11.713824 0.596300 44 1 0 -0.907524 10.831615 5.209940 45 1 0 0.199420 9.921292 6.243553 46 1 0 -0.412945 6.452163 3.721825 47 1 0 -2.178842 6.518879 3.627759 48 1 0 -1.198188 7.387806 2.442295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850261 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382836 3.400840 5.619266 3.013128 0.000000 6 N 6.202819 4.663896 5.722554 3.113442 1.348698 7 N 7.487710 4.497046 5.768014 4.819959 2.185708 8 N 2.551088 5.225522 7.390173 2.792945 4.523879 9 N 9.328286 12.567916 13.213065 9.001405 10.430078 10 C 7.365008 5.124874 5.780581 4.238238 2.077108 11 C 6.296672 3.286669 5.643180 4.142645 1.342506 12 C 3.966935 2.903499 5.893535 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752915 3.991089 5.463543 2.909877 5.033095 16 C 1.731084 4.206650 7.104253 2.955660 4.301390 17 C 1.711817 6.243976 9.474006 4.990199 5.952139 18 C 2.538354 6.275258 8.760107 4.096683 5.467545 19 C 8.171469 11.458164 12.306805 7.973113 9.426031 20 C 3.975386 7.547045 9.487657 4.770105 6.243070 21 C 4.688071 8.632366 10.857006 6.107451 7.267971 22 C 6.059508 9.846818 11.668598 6.984096 8.201944 23 C 6.748947 10.107622 11.255398 6.765993 8.246363 24 C 6.284006 9.205109 9.942977 5.590910 7.361966 25 C 4.971932 7.896185 8.987202 4.457672 6.311157 26 C 5.204324 2.363644 3.615496 2.349790 2.869532 27 C 6.352254 3.613391 2.343398 2.640699 3.661746 28 C 7.503184 4.066421 1.344167 4.021821 4.602769 29 C 7.741323 3.611699 2.347519 4.931170 4.929020 30 C 6.834384 2.344107 3.602805 4.781377 4.367511 31 C 5.531726 1.355701 4.055130 3.669497 3.334039 32 H 8.284724 6.170086 6.161526 4.913805 3.115324 33 H 6.208090 2.657117 5.897516 4.684058 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452658 35 H 2.845102 2.360039 6.090268 3.348731 4.011037 36 H 2.442263 7.133299 10.547551 6.047203 6.851753 37 H 4.410328 8.650167 11.382831 6.624781 7.513583 38 H 6.752839 10.705399 12.721194 8.010951 9.060340 39 H 7.106809 9.641887 9.785809 5.757266 7.679431 40 H 4.915328 7.282704 7.965515 3.580339 5.776048 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498088 2.587781 5.970893 5.888815 43 H 7.270609 2.557632 4.499343 5.745425 5.019590 44 H 3.696765 2.323967 6.411786 3.345492 2.051405 45 H 3.625317 3.890269 6.706594 2.568936 2.057891 46 H 4.223605 4.805386 5.409383 2.567832 5.214090 47 H 3.538163 4.576885 6.401153 3.903553 5.931368 48 H 4.648457 3.724714 4.678648 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688506 0.000000 9 N 9.807960 12.012781 7.606753 0.000000 10 C 1.318946 1.355915 6.152880 10.864173 0.000000 11 C 2.201330 1.318749 5.760651 11.720393 2.083028 12 C 2.440485 3.587388 3.289162 9.909674 3.468228 13 C 3.197758 4.419907 2.953627 9.960089 4.223811 14 C 4.643354 5.818186 2.463187 10.008026 5.714939 15 C 5.690628 6.889103 3.133019 10.287479 6.726466 16 C 4.972336 6.463632 1.301575 8.865605 6.189593 17 C 6.464741 8.097761 2.300819 7.744352 7.717050 18 C 5.742083 7.617912 1.376355 6.843681 7.046261 19 C 8.883548 11.096290 6.464996 1.159436 9.994134 20 C 6.221877 8.289709 2.455755 5.377742 7.517191 21 C 7.231164 9.255820 3.729672 4.819526 8.484346 22 C 7.973859 10.081035 4.867853 3.501386 9.183058 23 C 7.832040 10.037420 5.070810 2.586412 9.013121 24 C 6.911492 9.155916 4.228662 3.501482 8.109301 25 C 6.047845 8.245577 2.849227 4.820530 7.316919 26 C 3.619701 4.165592 4.409662 11.309557 4.257375 27 C 3.999021 4.543961 5.166957 11.523273 4.468938 28 C 4.960910 4.962656 6.509671 12.847512 5.122895 29 C 5.548067 5.067732 7.178360 13.907608 5.570586 30 C 5.277832 4.721630 6.658254 13.739228 5.396363 31 C 4.364503 4.257585 5.336223 12.502400 4.760005 32 H 2.094568 2.144718 6.883993 10.893653 1.077452 33 H 3.224338 2.147066 6.088759 12.467146 3.140598 34 H 3.498948 5.419228 1.960037 8.142844 4.746547 35 H 5.062971 5.866216 3.314875 10.914292 6.005413 36 H 7.352428 8.954763 3.340584 7.705765 8.583115 37 H 7.627584 9.513560 4.076030 5.620160 8.860676 38 H 8.843840 10.901009 5.825755 3.483337 10.020901 39 H 7.088558 9.347209 4.861747 3.484027 8.221109 40 H 5.504731 7.690457 2.492037 5.631846 6.768231 41 H 3.953445 4.920332 4.918830 10.748138 4.542329 42 H 6.459364 5.753501 8.246827 14.915410 6.336236 43 H 6.033112 5.189919 7.413488 14.629170 6.054641 44 H 3.283958 3.899511 3.763488 10.633242 4.107162 45 H 2.619198 4.195461 2.695965 8.930504 3.815044 46 H 5.622610 7.075339 2.924509 9.531921 6.711380 47 H 6.651646 7.841267 3.442869 10.486689 7.717976 48 H 5.879064 6.795460 4.132723 11.228099 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439669 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867012 3.896915 2.550008 1.529059 0.000000 16 C 5.365618 2.892141 2.503748 1.499663 2.477767 17 C 7.054006 4.644583 4.772100 3.903873 4.682837 18 C 6.703057 4.263560 4.238172 3.656466 4.325930 19 C 10.730295 8.835618 8.880659 8.881281 9.192136 20 C 7.544525 5.242671 5.249534 4.912655 5.438141 21 C 8.531854 6.310363 6.508823 6.131029 6.724972 22 C 9.485887 7.381368 7.567706 7.321291 7.829322 23 C 9.564024 7.548414 7.584617 7.508225 7.869343 24 C 8.698067 6.686257 6.540796 6.558146 6.809231 25 C 7.652263 5.486109 5.286619 5.199988 5.509031 26 C 3.290240 2.527700 1.516850 2.516212 3.004205 27 C 4.024065 3.636014 2.525889 3.554997 3.567799 28 C 4.604460 4.771117 3.793533 4.696151 4.571909 29 C 4.615533 5.106204 4.334308 5.072641 5.081045 30 C 3.981935 4.383944 3.832050 4.406896 4.702365 31 C 3.265968 3.081814 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118614 6.635637 7.563229 33 H 1.077240 2.824274 3.703240 4.709225 5.898738 34 H 4.706207 2.637003 1.919493 2.478745 3.008491 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918483 5.584733 5.821829 4.936867 5.688523 37 H 8.708496 6.490308 6.815706 6.306894 7.008868 38 H 10.312404 8.254315 8.534757 8.253614 8.805093 39 H 9.001168 7.130191 6.869213 7.025205 7.145105 40 H 7.109463 4.979062 4.551620 4.566331 4.737957 41 H 4.533152 3.895092 2.722534 3.780233 3.653968 42 H 5.438917 6.153209 5.413662 6.115910 6.037270 43 H 4.436845 5.042087 4.676263 5.095519 5.453607 44 H 2.638814 1.086272 2.183353 2.663769 4.134486 45 H 3.272218 1.087342 2.157241 2.846673 4.213368 46 H 6.184342 4.175262 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818624 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014921 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257515 6.734457 27 C 4.827999 7.187681 6.529847 10.533354 7.362483 28 C 6.071488 8.466742 7.874491 11.876159 8.738691 29 C 6.522990 8.911741 8.507680 12.897967 9.517530 30 C 5.829317 8.135360 7.910534 12.681638 9.046930 31 C 4.500261 6.782292 6.560240 11.425885 7.714576 32 H 7.059801 8.502739 7.734131 10.106510 8.040422 33 H 5.473841 7.181837 7.017159 11.439821 8.010362 34 H 2.469336 4.213062 3.202406 7.087679 3.801858 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825423 2.718317 2.721996 4.570514 2.155850 38 H 6.851444 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032821 2.677116 4.580161 2.144447 41 H 4.847726 7.102209 6.268094 9.800315 6.919762 42 H 7.580173 9.971502 9.579681 13.920245 10.585972 43 H 6.474828 8.685094 8.601755 13.554549 9.808964 44 H 3.044471 4.662466 4.599487 9.534962 5.743860 45 H 2.632097 3.930166 3.455482 7.854039 4.314686 46 H 2.745149 4.782143 4.140271 8.473087 5.014244 47 H 2.699052 4.526403 4.395803 9.382519 5.560968 48 H 3.427902 5.713555 5.374892 10.150497 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.998998 7.884246 6.673716 27 C 8.706288 9.618485 9.368545 8.137977 7.045784 28 C 10.083284 10.999956 10.732048 9.483130 8.411862 29 C 10.820294 11.833705 11.693545 10.504167 9.355613 30 C 10.279738 11.387013 11.407194 10.315780 9.085065 31 C 8.923795 10.050474 10.126105 9.084347 7.825459 32 H 8.968634 9.532358 9.245842 8.346869 7.705906 33 H 8.977992 10.028276 10.214249 9.379804 8.252068 34 H 5.148626 6.027092 5.843526 4.702634 3.516901 35 H 6.802562 8.064263 8.377793 7.511425 6.139609 36 H 2.909711 4.235066 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285886 9.086439 8.704396 7.417409 6.422625 42 H 11.894840 12.899586 12.733651 11.524864 10.396039 43 H 10.990777 12.148258 12.253180 11.211712 9.951165 44 H 6.708161 7.877764 8.206314 7.444932 6.197123 45 H 5.311056 6.356361 6.567989 5.796204 4.630480 46 H 6.362430 7.338250 7.212589 6.061892 4.842175 47 H 6.749070 7.894660 8.045005 7.085679 5.785077 48 H 7.780554 8.868225 8.852718 7.736810 6.467268 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137098 5.136001 5.710425 6.256609 6.252295 33 H 3.395683 4.310132 4.740035 4.451064 3.559736 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039188 36 H 7.234969 8.256368 9.528705 9.938641 9.113834 37 H 8.326468 9.154192 10.513580 11.136014 10.473278 38 H 10.034376 10.646052 12.028438 12.830139 12.335313 39 H 8.099976 8.171430 9.468235 10.583386 10.535052 40 H 5.844664 6.096441 7.444644 8.443671 8.269326 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237497 4.263853 45 H 3.443716 4.433324 5.668796 6.124719 5.451709 46 H 3.360040 3.611565 4.716426 5.485156 5.324314 47 H 3.995880 4.610891 5.522438 5.912922 5.448105 48 H 2.664137 3.038786 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715385 0.000000 33 H 2.933286 4.152841 0.000000 34 H 4.416138 5.390223 5.247611 0.000000 35 H 2.804533 7.004057 4.398963 3.488095 0.000000 36 H 7.763944 9.350315 8.015642 5.249474 5.199870 37 H 9.099228 9.418081 9.050815 5.696314 6.829034 38 H 10.984215 10.354208 10.832735 7.057182 8.936679 39 H 9.376409 8.350423 9.752156 4.963169 8.037912 40 H 7.066482 7.169718 7.724060 2.689761 5.584949 41 H 3.358345 5.063910 5.009598 3.154518 4.414017 42 H 3.376745 6.939939 5.224858 6.904383 5.947381 43 H 2.129402 6.930834 3.786215 6.532395 4.530778 44 H 2.972312 5.153517 2.540634 3.533879 2.451021 45 H 4.130950 4.682953 3.704671 2.395963 3.255697 46 H 4.353310 7.438576 6.392984 2.552158 3.054041 47 H 4.500933 8.579358 6.691780 3.836278 2.508405 48 H 3.199535 7.594373 5.775825 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263283 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844534 10.137700 7.346907 5.421268 42 H 10.993850 12.214008 13.900795 11.565359 9.465181 43 H 9.610826 11.099780 13.062892 11.484721 9.181664 44 H 5.522417 6.720073 8.685347 7.982279 5.776382 45 H 4.826715 5.504177 7.207122 6.317679 4.271455 46 H 5.799768 6.801715 8.358196 6.287628 3.971278 47 H 5.429588 6.936216 8.818147 7.500483 5.133943 48 H 6.718152 8.072204 9.856835 7.990641 5.625346 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478447 7.181600 6.118474 1.767023 0.000000 46 H 3.371169 6.436793 6.187904 4.651741 4.332316 47 H 4.719872 6.816332 6.074718 4.766470 4.906620 48 H 3.315582 5.103893 4.705190 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842510865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443980043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000015 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3464 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000265 0.000005871 0.000002298 2 9 0.000003019 0.000004385 0.000002018 3 9 -0.000002859 -0.000002584 -0.000001370 4 8 -0.000001169 -0.000001400 -0.000000635 5 7 0.000004834 -0.000001353 -0.000000012 6 7 0.000004544 -0.000003790 -0.000000888 7 7 0.000007705 -0.000003208 -0.000000519 8 7 -0.000001479 0.000001363 0.000000119 9 7 -0.000003643 -0.000007678 -0.000003356 10 6 0.000006524 -0.000004776 -0.000001136 11 6 0.000006622 -0.000001130 0.000000535 12 6 0.000003339 0.000000676 0.000000611 13 6 0.000000198 0.000000881 0.000000261 14 6 -0.000001178 0.000003247 0.000001207 15 6 -0.000004192 0.000003470 0.000000849 16 6 -0.000001014 0.000003367 0.000001103 17 6 -0.000000310 0.000004273 0.000001668 18 6 -0.000001192 0.000001747 0.000000704 19 6 -0.000003496 -0.000005838 -0.000002956 20 6 -0.000001624 -0.000000219 -0.000000260 21 6 -0.000000829 0.000000014 0.000000034 22 6 -0.000001228 -0.000001926 -0.000000933 23 6 -0.000002660 -0.000004105 -0.000001816 24 6 -0.000003542 -0.000004351 -0.000001928 25 6 -0.000002902 -0.000002458 -0.000001294 26 6 0.000000100 0.000000875 0.000000254 27 6 -0.000001502 -0.000000865 -0.000000372 28 6 -0.000001386 -0.000000876 -0.000000501 29 6 -0.000000159 0.000001029 0.000000337 30 6 0.000001267 0.000002782 0.000001370 31 6 0.000001607 0.000002504 0.000001269 32 1 0.000006807 -0.000006931 -0.000001911 33 1 0.000007096 0.000000894 0.000001142 34 1 -0.000001361 -0.000001209 -0.000000665 35 1 -0.000000081 0.000004851 0.000001919 36 1 0.000000164 0.000005049 0.000002018 37 1 0.000000200 0.000001722 0.000000671 38 1 -0.000000756 -0.000001649 -0.000000785 39 1 -0.000004593 -0.000006004 -0.000002883 40 1 -0.000003637 -0.000002592 -0.000001465 41 1 -0.000002389 -0.000002376 -0.000001216 42 1 -0.000000244 0.000001008 0.000000328 43 1 0.000002450 0.000004238 0.000001911 44 1 0.000004293 0.000002406 0.000001463 45 1 0.000003239 0.000000097 0.000000372 46 1 -0.000005258 0.000001805 0.000000091 47 1 -0.000005179 0.000005197 0.000001433 48 1 -0.000004409 0.000003566 0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007705 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000060 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= -5.23D-11 DEPred=-9.76D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.03022084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91347 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00001 0.00001 -3.12112 D5 1.24525 -0.00000 0.00000 0.00002 0.00002 1.24526 D6 -0.84945 0.00000 0.00000 0.00002 0.00002 -0.84943 D7 -2.93283 -0.00000 0.00000 0.00002 0.00002 -2.93281 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00004 -0.00004 -1.34614 D15 2.79846 -0.00000 0.00000 -0.00004 -0.00004 2.79842 D16 0.75156 -0.00000 0.00000 -0.00004 -0.00004 0.75153 D17 1.70921 -0.00000 0.00000 -0.00003 -0.00003 1.70917 D18 -0.42942 -0.00000 0.00000 -0.00004 -0.00004 -0.42945 D19 -2.47631 -0.00000 0.00000 -0.00004 -0.00004 -2.47634 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 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0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.661081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902671 8.103458 6.707376 2 9 0 -1.697021 11.031322 3.033290 3 9 0 2.321708 9.168301 -0.073657 4 8 0 1.177110 8.315114 4.493251 5 7 0 1.079475 11.286972 4.980485 6 7 0 2.365738 11.070391 5.323424 7 7 0 2.157515 13.025862 4.211451 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577534 4.015252 12.028128 10 6 0 2.968053 12.140485 4.842038 11 6 0 0.976235 12.449069 4.316260 12 6 0 0.046908 10.313940 5.241094 13 6 0 0.063430 9.133624 4.239873 14 6 0 -1.258349 8.319584 4.396131 15 6 0 -1.263056 7.089959 3.487274 16 6 0 -1.428184 7.895650 5.824565 17 6 0 -2.170566 7.374914 8.072500 18 6 0 -0.877299 7.027791 7.795513 19 6 0 2.820978 4.525255 11.312718 20 6 0 0.069027 6.385151 8.712401 21 6 0 -0.209744 6.269785 10.078402 22 6 0 0.686083 5.658937 10.933819 23 6 0 1.889904 5.153148 10.432315 24 6 0 2.181756 5.265468 9.070235 25 6 0 1.275985 5.876062 8.223163 26 6 0 0.193142 9.629455 2.812231 27 6 0 1.221583 9.170879 1.995457 28 6 0 1.318266 9.627098 0.694064 29 6 0 0.425112 10.532895 0.153621 30 6 0 -0.603151 11.000337 0.960290 31 6 0 -0.697129 10.542536 2.259190 32 1 0 4.028906 12.289742 4.956996 33 1 0 0.036010 12.825293 3.949001 34 1 0 0.990443 7.853062 5.328572 35 1 0 -2.085188 8.975589 4.125571 36 1 0 -2.727354 7.232389 8.982273 37 1 0 -1.128267 6.670826 10.482305 38 1 0 0.463915 5.576460 11.987648 39 1 0 3.111305 4.873526 8.683815 40 1 0 1.495408 5.957768 7.169211 41 1 0 1.937482 8.463550 2.382155 42 1 0 0.535756 10.864210 -0.867937 43 1 0 -1.327383 11.713774 0.596261 44 1 0 -0.907557 10.831635 5.209911 45 1 0 0.199373 9.921327 6.243552 46 1 0 -0.412908 6.452168 3.721849 47 1 0 -2.178804 6.518858 3.627771 48 1 0 -1.198155 7.387789 2.442306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850246 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646694 4.215436 4.784839 0.000000 5 N 5.382788 3.400861 5.619276 3.013117 0.000000 6 N 6.202753 4.663931 5.722619 3.113451 1.348698 7 N 7.487669 4.497077 5.768006 4.819933 2.185708 8 N 2.551088 5.225535 7.390163 2.792944 4.523892 9 N 9.328285 12.567947 13.213033 9.001402 10.430125 10 C 7.364949 5.124913 5.780632 4.238230 2.077108 11 C 6.296641 3.286688 5.643148 4.142616 1.342506 12 C 3.966892 2.903502 5.893537 2.414939 1.442534 13 C 3.993441 2.855921 4.869042 1.405148 2.493544 14 C 2.844708 3.066478 5.789312 2.437399 3.822602 15 C 3.752942 3.991086 5.463540 2.909880 5.033096 16 C 1.731084 4.206653 7.104249 2.955656 4.301383 17 C 1.711817 6.243973 9.473998 4.990183 5.952102 18 C 2.538353 6.275267 8.760095 4.096673 5.467539 19 C 8.171467 11.458192 12.306775 7.973109 9.426072 20 C 3.975386 7.547061 9.487640 4.770097 6.243081 21 C 4.688073 8.632371 10.856977 6.107426 7.267945 22 C 6.059510 9.846830 11.668566 6.984075 8.201934 23 C 6.748946 10.107647 11.255371 6.765988 8.246396 24 C 6.284003 9.205145 9.942961 5.590925 7.362038 25 C 4.971928 7.896218 8.987192 4.457690 6.311223 26 C 5.204313 2.363644 3.615496 2.349790 2.869542 27 C 6.352248 3.613391 2.343398 2.640698 3.661753 28 C 7.503180 4.066421 1.344167 4.021821 4.602783 29 C 7.741319 3.611699 2.347519 4.931170 4.929040 30 C 6.834376 2.344107 3.602805 4.781377 4.367534 31 C 5.531715 1.355701 4.055129 3.669497 3.334060 32 H 8.284659 6.170130 6.161606 4.913804 3.115324 33 H 6.208076 2.657114 5.897439 4.684019 2.125843 34 H 4.137649 4.753117 5.717185 0.972676 3.452656 35 H 2.845103 2.360040 6.090270 3.348732 4.011043 36 H 2.442264 7.133294 10.547543 6.047186 6.851709 37 H 4.410332 8.650158 11.382796 6.624743 7.513518 38 H 6.752843 10.705404 12.721155 8.010921 9.060309 39 H 7.106805 9.641933 9.785800 5.757297 7.679537 40 H 4.915321 7.282746 7.965516 3.580385 5.776153 41 H 6.501099 4.497448 2.583663 2.248761 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888836 43 H 7.270601 2.557632 4.499343 5.745425 5.019616 44 H 3.696733 2.323964 6.411780 3.345492 2.051406 45 H 3.625253 3.890268 6.706601 2.568939 2.057889 46 H 4.223630 4.805383 5.409378 2.567836 5.214087 47 H 3.538207 4.576882 6.401151 3.903556 5.931369 48 H 4.648481 3.724709 4.678646 3.272337 5.180114 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688514 0.000000 9 N 9.807981 12.012827 7.606750 0.000000 10 C 1.318946 1.355915 6.152879 10.864197 0.000000 11 C 2.201330 1.318749 5.760668 11.720450 2.083028 12 C 2.440485 3.587387 3.289186 9.909724 3.468227 13 C 3.197775 4.419900 2.953634 9.960100 4.223819 14 C 4.643363 5.818186 2.463184 10.008018 5.714945 15 C 5.690644 6.889099 3.132999 10.287436 6.726477 16 C 4.972320 6.463626 1.301575 8.865603 6.189579 17 C 6.464674 8.097728 2.300820 7.744351 7.716991 18 C 5.742049 7.617904 1.376355 6.843680 7.046232 19 C 8.883563 11.096329 6.464993 1.159436 9.994151 20 C 6.221858 8.289715 2.455754 5.377740 7.517175 21 C 7.231095 9.255788 3.729670 4.819526 8.484281 22 C 7.973807 10.081018 4.867850 3.501386 9.183008 23 C 7.832046 10.037450 5.070808 2.586411 9.013128 24 C 6.911553 9.155986 4.228661 3.501481 8.109363 25 C 6.047901 8.245640 2.849226 4.820529 7.316973 26 C 3.619746 4.165592 4.409664 11.309560 4.257408 27 C 3.999075 4.543951 5.166953 11.523259 4.468976 28 C 4.960974 4.962655 6.509665 12.847495 5.122949 29 C 5.548134 5.067750 7.178358 13.907601 5.570651 30 C 5.277892 4.721660 6.658256 13.739236 5.396425 31 C 4.364552 4.257608 5.336228 12.502413 4.760053 32 H 2.094568 2.144718 6.883986 10.893660 1.077452 33 H 3.224338 2.147066 6.088782 12.467218 3.140598 34 H 3.498953 5.419214 1.960033 8.142842 4.746542 35 H 5.062982 5.866227 3.314877 10.914293 6.005426 36 H 7.352348 8.954721 3.340584 7.705765 8.583043 37 H 7.627469 9.513488 4.076026 5.620161 8.860565 38 H 8.843760 10.900968 5.825752 3.483337 10.020822 39 H 7.088669 9.347318 4.861747 3.484026 8.221220 40 H 5.504845 7.690558 2.492038 5.631846 6.768339 41 H 3.953490 4.920308 4.918821 10.748113 4.542351 42 H 6.459435 5.753523 8.246823 14.915400 6.336305 43 H 6.033171 5.189960 7.413493 14.629185 6.054707 44 H 3.283954 3.899516 3.763524 10.633307 4.107162 45 H 2.619183 4.195461 2.695990 8.930567 3.815035 46 H 5.622623 7.075326 2.924483 9.531866 6.711384 47 H 6.651658 7.841266 3.442844 10.486633 7.717984 48 H 5.879093 6.795459 4.132705 11.228054 6.760483 11 12 13 14 15 11 C 0.000000 12 C 2.505542 0.000000 13 C 3.439654 1.547857 0.000000 14 C 4.695998 2.528857 1.560186 0.000000 15 C 5.867002 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892138 2.503746 1.499663 2.477768 17 C 7.053987 4.644558 4.772088 3.903874 4.682849 18 C 6.703062 4.263566 4.238170 3.656464 4.325922 19 C 10.730347 8.835664 8.880669 8.881274 9.192096 20 C 7.544546 5.242694 5.249537 4.912652 5.438120 21 C 8.531845 6.310357 6.508811 6.131024 6.724963 22 C 9.485893 7.381376 7.567698 7.321286 7.829304 23 C 9.564067 7.548456 7.584625 7.508218 7.869307 24 C 8.698142 6.686327 6.540821 6.558140 6.809182 25 C 7.652331 5.486176 5.286644 5.199983 5.508986 26 C 3.290222 2.527702 1.516850 2.516212 3.004203 27 C 4.024035 3.636016 2.525888 3.554997 3.567798 28 C 4.604434 4.771120 3.793533 4.696151 4.571905 29 C 4.615520 5.106208 4.334308 5.072640 5.081040 30 C 3.981937 4.383948 3.832051 4.406895 4.702359 31 C 3.265969 3.081817 2.546878 3.134166 3.707931 32 H 3.123256 4.454303 5.118627 6.635646 7.563246 33 H 1.077240 2.824273 3.703212 4.709215 5.898714 34 H 4.706194 2.637012 1.919495 2.478741 3.008482 35 H 4.633976 2.753436 2.157452 1.089591 2.153817 36 H 7.918460 5.584703 5.821815 4.936869 5.688539 37 H 8.708451 6.490270 6.815678 6.306888 7.008873 38 H 10.312391 8.254308 8.534742 8.253608 8.805081 39 H 9.001273 7.130284 6.869250 7.025199 7.145043 40 H 7.109561 4.979158 4.551664 4.566326 4.737894 41 H 4.533114 3.895092 2.722533 3.780233 3.653969 42 H 5.438906 6.153213 5.413663 6.115909 6.037264 43 H 4.436858 5.042091 4.676264 5.095518 5.453601 44 H 2.638821 1.086271 2.183353 2.663774 4.134489 45 H 3.272224 1.087342 2.157241 2.846665 4.213362 46 H 6.184324 4.175262 2.772265 2.157932 1.088373 47 H 6.752458 4.686070 3.498469 2.163383 1.088343 48 H 5.818611 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715878 6.598112 5.684248 0.000000 20 C 3.586481 2.530787 1.466015 4.218305 0.000000 21 C 4.714145 3.014925 2.496354 3.708396 1.398922 22 C 5.964687 4.392285 3.763892 2.446749 2.417197 23 C 6.305743 5.195420 4.257279 1.426976 2.791331 24 C 5.521223 4.938415 3.753467 2.446477 2.417718 25 C 4.140597 3.761378 2.479111 3.709048 1.398310 26 C 3.835222 6.191970 5.722552 10.257517 6.734457 27 C 4.827996 7.187671 6.529838 10.533340 7.362473 28 C 6.071486 8.466735 7.874483 11.876143 8.738680 29 C 6.522988 8.911736 8.507676 12.897960 9.517525 30 C 5.829317 8.135356 7.910535 12.681645 9.046932 31 C 4.500260 6.782287 6.560241 11.425897 7.714582 32 H 7.059784 8.502667 7.734090 10.106510 8.040391 33 H 5.473845 7.181841 7.017180 11.439887 8.010399 34 H 2.469328 4.213044 3.202395 7.087677 3.801850 35 H 2.117665 4.260012 4.326823 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825421 2.718324 2.721995 4.570515 2.155849 38 H 6.851443 5.050080 4.634566 2.667642 3.396640 39 H 6.157557 5.876121 4.619404 2.667717 3.397246 40 H 3.756441 4.032815 2.677114 4.580161 2.144446 41 H 4.847722 7.102198 6.268081 9.800291 6.919745 42 H 7.580171 9.971498 9.579677 13.920235 10.585966 43 H 6.474828 8.685091 8.601758 13.554563 9.808971 44 H 3.044480 4.662459 4.599509 9.535023 5.743899 45 H 2.632083 3.930124 3.455482 7.854098 4.314712 46 H 2.745148 4.782153 4.140258 8.473034 5.014215 47 H 2.699053 4.526424 4.395794 9.382467 5.560943 48 H 3.427902 5.713566 5.374884 10.150456 6.474961 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015419 9.053628 8.999000 7.884262 6.673732 27 C 8.706265 9.618462 9.368532 8.137976 7.045787 28 C 10.083262 10.999933 10.732033 9.483126 8.411860 29 C 10.820279 11.833691 11.693539 10.504170 9.355618 30 C 10.279731 11.387008 11.407200 10.315796 9.085080 31 C 8.923790 10.050473 10.126116 9.084369 7.825480 32 H 8.968547 9.532284 9.245833 8.346922 7.705953 33 H 8.978009 10.028306 10.214308 9.379884 8.252140 34 H 5.148602 6.027073 5.843523 4.702649 3.516919 35 H 6.802563 8.064265 8.377794 7.511426 6.139611 36 H 2.909719 4.235072 5.267346 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285856 9.086408 8.704373 7.417400 6.422621 42 H 11.894825 12.899570 12.733642 11.524864 10.396041 43 H 10.990775 12.148259 12.253192 11.211733 9.951183 44 H 6.708176 7.877793 8.206370 7.445010 6.197197 45 H 5.311046 6.356371 6.568041 5.796292 4.630564 46 H 6.362413 7.338222 7.212541 6.061829 4.842116 47 H 6.749065 7.894642 8.044959 7.085612 5.785014 48 H 7.780543 8.868206 8.852682 7.736763 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373279 2.710990 2.385988 1.380418 32 H 5.137142 5.136057 5.710502 6.256696 6.252374 33 H 3.395632 4.310065 4.739963 4.451000 3.559689 34 H 3.181703 3.591619 4.973262 5.855017 5.614871 35 H 2.709832 3.938307 4.876802 4.950070 4.039188 36 H 7.234959 8.256359 9.528698 9.938636 9.113829 37 H 8.326442 9.154161 10.513550 11.135990 10.473260 38 H 10.034358 10.646022 12.028409 12.830119 12.335302 39 H 8.100002 8.171440 9.468239 10.583397 10.535076 40 H 5.844695 6.096458 7.444655 8.443686 8.269351 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198103 5.176685 5.237492 4.263848 45 H 3.443718 4.433329 5.668802 6.124724 5.451712 46 H 3.360037 3.611562 4.716420 5.485149 5.324307 47 H 3.995879 4.610889 5.522435 5.912918 5.448100 48 H 2.664135 3.038786 3.795159 4.214827 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715444 0.000000 33 H 2.933246 4.152842 0.000000 34 H 4.416138 5.390219 5.247594 0.000000 35 H 2.804533 7.004072 4.398963 3.488092 0.000000 36 H 7.763938 9.350226 8.015646 5.249456 5.199873 37 H 9.099211 9.417945 9.050804 5.696278 6.829034 38 H 10.984208 10.354100 10.832752 7.057155 8.936680 39 H 9.376441 8.350535 9.752256 4.963199 8.037913 40 H 7.066514 7.169826 7.724150 2.689811 5.584949 41 H 3.358345 5.063951 5.009532 3.154513 4.414018 42 H 3.376745 6.940035 5.224795 6.904381 5.947382 43 H 2.129402 6.930915 3.786183 6.532395 4.530778 44 H 2.972307 5.153515 2.540646 3.533891 2.451023 45 H 4.130951 4.682942 3.704682 2.395977 3.255685 46 H 4.353305 7.438586 6.392953 2.552147 3.054041 47 H 4.500929 8.579371 6.691765 3.836268 2.508406 48 H 3.199529 7.594404 5.775790 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263300 0.000000 38 H 4.685997 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769022 4.285873 4.942338 2.465913 0.000000 41 H 8.175452 8.844496 10.137662 7.346908 5.421281 42 H 10.993846 12.213985 13.900774 11.565367 9.465192 43 H 9.610824 11.099767 13.062889 11.484750 9.181690 44 H 5.522405 6.720058 8.685362 7.982376 5.776476 45 H 4.826667 5.504126 7.207113 6.317795 4.271575 46 H 5.799782 6.801714 8.358176 6.287550 3.971197 47 H 5.429616 6.936235 8.818141 7.500397 5.133854 48 H 6.718167 8.072206 9.856822 7.990582 5.625289 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658141 6.246955 4.715950 0.000000 45 H 4.478452 7.181606 6.118476 1.767023 0.000000 46 H 3.371167 6.436786 6.187897 4.651745 4.332314 47 H 4.719873 6.816327 6.074712 4.766475 4.906611 48 H 3.315584 5.103887 4.705181 4.427658 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704163 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839032617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440501875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000020 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2296 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2979 2431. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 -0.000000046 0.000005945 0.000002339 2 9 0.000002901 0.000004414 0.000002119 3 9 -0.000002934 -0.000002565 -0.000001302 4 8 -0.000001015 -0.000001395 -0.000000742 5 7 0.000005103 -0.000001232 0.000000143 6 7 0.000004987 -0.000003911 -0.000001067 7 7 0.000007600 -0.000003143 -0.000000149 8 7 -0.000001530 0.000001256 0.000000573 9 7 -0.000003710 -0.000007578 -0.000003415 10 6 0.000006325 -0.000005055 -0.000001198 11 6 0.000006548 -0.000000860 0.000000144 12 6 0.000003136 0.000000504 0.000000603 13 6 0.000000267 0.000000629 0.000000437 14 6 -0.000001161 0.000003346 0.000001084 15 6 -0.000004214 0.000003471 0.000000908 16 6 -0.000000795 0.000003155 0.000001305 17 6 -0.000000187 0.000004093 0.000001503 18 6 -0.000001010 0.000001895 0.000000479 19 6 -0.000003205 -0.000006091 -0.000002669 20 6 -0.000001674 -0.000000190 -0.000000314 21 6 -0.000000898 0.000000030 -0.000000157 22 6 -0.000001436 -0.000001857 -0.000000895 23 6 -0.000002659 -0.000004071 -0.000001918 24 6 -0.000003513 -0.000004282 -0.000002109 25 6 -0.000003030 -0.000002352 -0.000001286 26 6 0.000000217 0.000000802 0.000000483 27 6 -0.000001132 -0.000001024 -0.000000718 28 6 -0.000001532 -0.000000773 -0.000000440 29 6 -0.000000074 0.000000934 0.000000396 30 6 0.000001487 0.000002772 0.000001063 31 6 0.000001242 0.000002934 0.000001170 32 1 0.000006795 -0.000006925 -0.000001950 33 1 0.000007047 0.000000932 0.000001183 34 1 -0.000001407 -0.000001227 -0.000000594 35 1 -0.000000212 0.000004970 0.000001871 36 1 0.000000163 0.000005092 0.000001976 37 1 0.000000216 0.000001646 0.000000691 38 1 -0.000000770 -0.000001694 -0.000000706 39 1 -0.000004537 -0.000005973 -0.000002873 40 1 -0.000003599 -0.000002574 -0.000001389 41 1 -0.000002434 -0.000002379 -0.000001210 42 1 -0.000000274 0.000000999 0.000000409 43 1 0.000002464 0.000004220 0.000001970 44 1 0.000004081 0.000002447 0.000001380 45 1 0.000003248 0.000000068 0.000000455 46 1 -0.000005222 0.000001807 0.000000123 47 1 -0.000005197 0.000005187 0.000001434 48 1 -0.000004420 0.000003605 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007600 RMS 0.000002881 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 0.000000071 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= 4.27D-11 DEPred=-3.66D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.06656346D-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: 0.45057 0.54943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 -0.00000 0.00000 3.27128 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 -0.00000 0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 -0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -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 0.000150 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.849348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103430 6.707365 2 9 0 -1.697009 11.031334 3.033308 3 9 0 2.321691 9.168301 -0.073670 4 8 0 1.177106 8.315093 4.493238 5 7 0 1.079492 11.286957 4.980481 6 7 0 2.365762 11.070360 5.323385 7 7 0 2.157524 13.025854 4.211453 8 7 0 -0.480710 7.326354 6.511797 9 7 0 3.577541 4.015296 12.028151 10 6 0 2.968072 12.140460 4.842004 11 6 0 0.976243 12.449066 4.316280 12 6 0 0.046925 10.313926 5.241097 13 6 0 0.063432 9.133615 4.239871 14 6 0 -1.258353 8.319585 4.396129 15 6 0 -1.263073 7.089964 3.487267 16 6 0 -1.428187 7.895644 5.824562 17 6 0 -2.170578 7.374887 8.072489 18 6 0 -0.877305 7.027781 7.795510 19 6 0 2.820983 4.525289 11.312736 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209766 6.269757 10.078397 22 6 0 0.686063 5.658920 10.933819 23 6 0 1.889905 5.153170 10.432327 24 6 0 2.181776 5.265518 9.070254 25 6 0 1.276002 5.876100 8.223176 26 6 0 0.193141 9.629453 2.812231 27 6 0 1.221576 9.170874 1.995449 28 6 0 1.318256 9.627101 0.694059 29 6 0 0.425108 10.532910 0.153626 30 6 0 -0.603148 11.000356 0.960303 31 6 0 -0.697124 10.542546 2.259200 32 1 0 4.028929 12.289707 4.956938 33 1 0 0.036011 12.825303 3.949050 34 1 0 0.990442 7.853045 5.328562 35 1 0 -2.085188 8.975598 4.125576 36 1 0 -2.727370 7.232352 8.982258 37 1 0 -1.128306 6.670767 10.482292 38 1 0 0.463880 5.576422 11.987643 39 1 0 3.111341 4.873605 8.683842 40 1 0 1.495440 5.957827 7.169229 41 1 0 1.937470 8.463537 2.382139 42 1 0 0.535750 10.864231 -0.867930 43 1 0 -1.327375 11.713801 0.596282 44 1 0 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6.243975 9.474002 4.990192 5.952122 18 C 2.538353 6.275262 8.760102 4.096679 5.467542 19 C 8.171468 11.458176 12.306790 7.973111 9.426049 20 C 3.975386 7.547052 9.487649 4.770101 6.243074 21 C 4.688072 8.632369 10.856993 6.107440 7.267959 22 C 6.059509 9.846824 11.668584 6.984087 8.201940 23 C 6.748947 10.107634 11.255385 6.765990 8.246377 24 C 6.284005 9.205125 9.942969 5.590916 7.361997 25 C 4.971930 7.896199 8.987197 4.457680 6.311185 26 C 5.204319 2.363644 3.615496 2.349790 2.869537 27 C 6.352251 3.613391 2.343398 2.640698 3.661749 28 C 7.503182 4.066421 1.344167 4.021821 4.602775 29 C 7.741321 3.611699 2.347519 4.931170 4.929029 30 C 6.834380 2.344107 3.602805 4.781377 4.367522 31 C 5.531722 1.355701 4.055130 3.669497 3.334049 32 H 8.284694 6.170107 6.161563 4.913804 3.115324 33 H 6.208084 2.657117 5.897480 4.684040 2.125844 34 H 4.137658 4.753115 5.717187 0.972676 3.452657 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133297 10.547547 6.047195 6.851733 37 H 4.410330 8.650164 11.382815 6.624764 7.513555 38 H 6.752841 10.705402 12.721176 8.010938 9.060326 39 H 7.106807 9.641907 9.785804 5.757279 7.679477 40 H 4.915325 7.282723 7.965515 3.580359 5.776093 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765269 4.498087 2.587781 5.970893 5.888825 43 H 7.270605 2.557632 4.499343 5.745425 5.019602 44 H 3.696751 2.323965 6.411783 3.345492 2.051406 45 H 3.625288 3.890269 6.706597 2.568938 2.057890 46 H 4.223616 4.805385 5.409381 2.567834 5.214088 47 H 3.538183 4.576883 6.401152 3.903554 5.931368 48 H 4.648468 3.724712 4.678647 3.272335 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851011 6.688509 0.000000 9 N 9.807968 12.012800 7.606751 0.000000 10 C 1.318946 1.355915 6.152879 10.864182 0.000000 11 C 2.201330 1.318749 5.760658 11.720418 2.083028 12 C 2.440485 3.587388 3.289173 9.909696 3.468227 13 C 3.197766 4.419904 2.953630 9.960093 4.223815 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133010 10.287459 6.726471 16 C 4.972329 6.463629 1.301575 8.865604 6.189586 17 C 6.464710 8.097746 2.300820 7.744352 7.717023 18 C 5.742066 7.617908 1.376355 6.843681 7.046247 19 C 8.883553 11.096306 6.464995 1.159436 9.994140 20 C 6.221867 8.289711 2.455755 5.377741 7.517183 21 C 7.231133 9.255806 3.729671 4.819526 8.484316 22 C 7.973835 10.081027 4.867851 3.501386 9.183035 23 C 7.832042 10.037432 5.070809 2.586411 9.013122 24 C 6.911517 9.155946 4.228662 3.501481 8.109327 25 C 6.047868 8.245604 2.849227 4.820530 7.316941 26 C 3.619722 4.165592 4.409663 11.309558 4.257390 27 C 3.999046 4.543957 5.166955 11.523266 4.468955 28 C 4.960939 4.962656 6.509669 12.847504 5.122920 29 C 5.548098 5.067740 7.178359 13.907604 5.570616 30 C 5.277860 4.721645 6.658255 13.739231 5.396392 31 C 4.364526 4.257596 5.336225 12.502406 4.760028 32 H 2.094568 2.144718 6.883989 10.893653 1.077452 33 H 3.224338 2.147066 6.088769 12.467178 3.140598 34 H 3.498949 5.419221 1.960035 8.142843 4.746544 35 H 5.062976 5.866221 3.314876 10.914292 6.005419 36 H 7.352391 8.954744 3.340584 7.705765 8.583082 37 H 7.627533 9.513529 4.076029 5.620160 8.860626 38 H 8.843803 10.900991 5.825754 3.483337 10.020865 39 H 7.088606 9.347255 4.861747 3.484027 8.221157 40 H 5.504780 7.690501 2.492037 5.631846 6.768277 41 H 3.953466 4.920320 4.918826 10.748126 4.542339 42 H 6.459397 5.753512 8.246825 14.915405 6.336268 43 H 6.033140 5.189939 7.413491 14.629176 6.054672 44 H 3.283956 3.899513 3.763505 10.633272 4.107162 45 H 2.619191 4.195461 2.695976 8.930532 3.815040 46 H 5.622616 7.075333 2.924497 9.531896 6.711381 47 H 6.651651 7.841267 3.442857 10.486664 7.717979 48 H 5.879077 6.795460 4.132715 11.228079 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892140 2.503747 1.499663 2.477768 17 C 7.053998 4.644572 4.772095 3.903874 4.682842 18 C 6.703060 4.263563 4.238171 3.656465 4.325926 19 C 10.730317 8.835638 8.880663 8.881278 9.192118 20 C 7.544534 5.242682 5.249535 4.912654 5.438131 21 C 8.531851 6.310361 6.508818 6.131027 6.724968 22 C 9.485890 7.381372 7.567702 7.321289 7.829314 23 C 9.564043 7.548433 7.584620 7.508222 7.869327 24 C 8.698100 6.686288 6.540807 6.558143 6.809209 25 C 7.652292 5.486139 5.286630 5.199986 5.509011 26 C 3.290232 2.527701 1.516850 2.516212 3.004204 27 C 4.024051 3.636015 2.525889 3.554997 3.567799 28 C 4.604448 4.771118 3.793533 4.696151 4.571907 29 C 4.615527 5.106206 4.334308 5.072641 5.081043 30 C 3.981936 4.383946 3.832051 4.406896 4.702362 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703227 4.709221 5.898727 34 H 4.706201 2.637007 1.919494 2.478743 3.008487 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918473 5.584720 5.821823 4.936868 5.688530 37 H 8.708477 6.490292 6.815694 6.306892 7.008870 38 H 10.312399 8.254312 8.534750 8.253612 8.805088 39 H 9.001213 7.130232 6.869229 7.025202 7.145077 40 H 7.109506 4.979105 4.551639 4.566328 4.737929 41 H 4.533134 3.895092 2.722534 3.780233 3.653969 42 H 5.438912 6.153211 5.413662 6.115910 6.037267 43 H 4.436852 5.042089 4.676264 5.095519 5.453604 44 H 2.638817 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846669 4.213365 46 H 6.184334 4.175262 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722553 10.257516 6.734457 27 C 4.827998 7.187676 6.529843 10.533347 7.362478 28 C 6.071487 8.466739 7.874487 11.876151 8.738686 29 C 6.522989 8.911739 8.507678 12.897963 9.517528 30 C 5.829317 8.135358 7.910535 12.681641 9.046931 31 C 4.500261 6.782290 6.560241 11.425890 7.714579 32 H 7.059793 8.502705 7.734112 10.106507 8.040407 33 H 5.473843 7.181840 7.017169 11.439850 8.010379 34 H 2.469332 4.213054 3.202401 7.087678 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718320 2.721996 4.570514 2.155849 38 H 6.851444 5.050077 4.634566 2.667642 3.396640 39 H 6.157557 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580161 2.144446 41 H 4.847724 7.102204 6.268088 9.800304 6.919755 42 H 7.580172 9.971501 9.579679 13.920240 10.585969 43 H 6.474828 8.685093 8.601757 13.554555 9.808967 44 H 3.044475 4.662464 4.599498 9.534990 5.743878 45 H 2.632091 3.930147 3.455482 7.854066 4.314698 46 H 2.745149 4.782147 4.140265 8.473063 5.014231 47 H 2.699053 4.526412 4.395799 9.382496 5.560957 48 H 3.427902 5.713560 5.374888 10.150478 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053634 8.998999 7.884253 6.673723 27 C 8.706278 9.618475 9.368539 8.137976 7.045785 28 C 10.083274 10.999946 10.732041 9.483128 8.411861 29 C 10.820287 11.833699 11.693542 10.504168 9.355615 30 C 10.279735 11.387011 11.407197 10.315787 9.085072 31 C 8.923793 10.050474 10.126110 9.084357 7.825468 32 H 8.968594 9.532323 9.245835 8.346890 7.705925 33 H 8.978000 10.028290 10.214276 9.379839 8.252100 34 H 5.148615 6.027084 5.843525 4.702641 3.516909 35 H 6.802563 8.064264 8.377794 7.511425 6.139610 36 H 2.909715 4.235069 5.267346 5.289225 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285873 9.086425 8.704385 7.417404 6.422623 42 H 11.894833 12.899579 12.733647 11.524864 10.396039 43 H 10.990777 12.148259 12.253186 11.211721 9.951173 44 H 6.708169 7.877778 8.206340 7.444967 6.197156 45 H 5.311052 6.356366 6.568012 5.796244 4.630517 46 H 6.362422 7.338237 7.212567 6.061864 4.842148 47 H 6.749067 7.894652 8.044985 7.085649 5.785049 48 H 7.780549 8.868216 8.852702 7.736789 6.467249 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137119 5.136027 5.710460 6.256650 6.252332 33 H 3.395660 4.310101 4.740002 4.451034 3.559714 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234965 8.256364 9.528702 9.938639 9.113832 37 H 8.326457 9.154178 10.513566 11.136004 10.473271 38 H 10.034368 10.646039 12.028425 12.830130 12.335308 39 H 8.099987 8.171434 9.468236 10.583390 10.535062 40 H 5.844677 6.096448 7.444649 8.443677 8.269337 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360039 3.611564 4.716424 5.485153 5.324311 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038786 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715412 0.000000 33 H 2.933268 4.152841 0.000000 34 H 4.416138 5.390220 5.247603 0.000000 35 H 2.804533 7.004064 4.398963 3.488094 0.000000 36 H 7.763942 9.350274 8.015645 5.249466 5.199872 37 H 9.099221 9.418020 9.050812 5.696298 6.829034 38 H 10.984212 10.354158 10.832744 7.057170 8.936680 39 H 9.376423 8.350470 9.752200 4.963182 8.037912 40 H 7.066496 7.169763 7.724100 2.689783 5.584949 41 H 3.358345 5.063929 5.009567 3.154516 4.414018 42 H 3.376745 6.939983 5.224829 6.904382 5.947382 43 H 2.129402 6.930872 3.786200 6.532395 4.530778 44 H 2.972309 5.153516 2.540640 3.533885 2.451022 45 H 4.130950 4.682948 3.704676 2.395969 3.255691 46 H 4.353307 7.438580 6.392970 2.552153 3.054041 47 H 4.500931 8.579364 6.691773 3.836273 2.508405 48 H 3.199533 7.594387 5.775809 3.651986 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844517 10.137683 7.346906 5.421273 42 H 10.993849 12.213998 13.900786 11.565362 9.465185 43 H 9.610825 11.099775 13.062891 11.484733 9.181675 44 H 5.522412 6.720068 8.685355 7.982323 5.776424 45 H 4.826693 5.504155 7.207119 6.317731 4.271508 46 H 5.799774 6.801714 8.358187 6.287593 3.971242 47 H 5.429601 6.936224 8.818144 7.500444 5.133903 48 H 6.718159 8.072204 9.856829 7.990614 5.625320 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371168 6.436790 6.187901 4.651743 4.332315 47 H 4.719873 6.816330 6.074715 4.766472 4.906616 48 H 3.315583 5.103890 4.705186 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841061909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442531122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000010 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000005904 0.000002317 2 9 0.000002980 0.000004402 0.000002058 3 9 -0.000002872 -0.000002585 -0.000001354 4 8 -0.000001117 -0.000001416 -0.000000675 5 7 0.000004804 -0.000001352 0.000000042 6 7 0.000004750 -0.000003852 -0.000000930 7 7 0.000007713 -0.000003247 -0.000000361 8 7 -0.000001520 0.000001319 0.000000373 9 7 -0.000003699 -0.000007626 -0.000003406 10 6 0.000006437 -0.000004764 -0.000001224 11 6 0.000006657 -0.000000987 0.000000410 12 6 0.000003221 0.000000592 0.000000597 13 6 0.000000250 0.000000862 0.000000329 14 6 -0.000001169 0.000003264 0.000001125 15 6 -0.000004192 0.000003463 0.000000870 16 6 -0.000000906 0.000003273 0.000001169 17 6 -0.000000175 0.000004182 0.000001622 18 6 -0.000001128 0.000001790 0.000000598 19 6 -0.000003196 -0.000006056 -0.000002676 20 6 -0.000001665 -0.000000193 -0.000000303 21 6 -0.000000833 0.000000025 -0.000000104 22 6 -0.000001414 -0.000001846 -0.000000878 23 6 -0.000002764 -0.000004032 -0.000001886 24 6 -0.000003522 -0.000004306 -0.000002152 25 6 -0.000003022 -0.000002388 -0.000001282 26 6 0.000000083 0.000000888 0.000000338 27 6 -0.000001374 -0.000000919 -0.000000491 28 6 -0.000001493 -0.000000789 -0.000000511 29 6 -0.000000117 0.000000981 0.000000378 30 6 0.000001378 0.000002751 0.000001273 31 6 0.000001523 0.000002615 0.000001209 32 1 0.000006788 -0.000006939 -0.000001925 33 1 0.000007077 0.000000895 0.000001165 34 1 -0.000001365 -0.000001225 -0.000000632 35 1 -0.000000138 0.000004901 0.000001907 36 1 0.000000164 0.000005067 0.000001993 37 1 0.000000210 0.000001693 0.000000687 38 1 -0.000000747 -0.000001674 -0.000000746 39 1 -0.000004540 -0.000006010 -0.000002874 40 1 -0.000003614 -0.000002594 -0.000001421 41 1 -0.000002394 -0.000002390 -0.000001206 42 1 -0.000000257 0.000001001 0.000000372 43 1 0.000002449 0.000004238 0.000001932 44 1 0.000004252 0.000002406 0.000001435 45 1 0.000003251 0.000000094 0.000000403 46 1 -0.000005254 0.000001813 0.000000101 47 1 -0.000005189 0.000005190 0.000001434 48 1 -0.000004414 0.000003581 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007713 RMS 0.000002882 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 0.000000017 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -2.09D-11 DEPred=-3.85D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.58504881D-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= 2.32587042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 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3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 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=-1.401481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103438 6.707367 2 9 0 -1.697012 11.031330 3.033303 3 9 0 2.321697 9.168303 -0.073666 4 8 0 1.177108 8.315099 4.493241 5 7 0 1.079486 11.286961 4.980482 6 7 0 2.365755 11.070370 5.323394 7 7 0 2.157518 13.025858 4.211453 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577537 4.015281 12.028145 10 6 0 2.968065 12.140469 4.842012 11 6 0 0.976238 12.449068 4.316276 12 6 0 0.046920 10.313929 5.241097 13 6 0 0.063432 9.133617 4.239871 14 6 0 -1.258351 8.319583 4.396129 15 6 0 -1.263067 7.089961 3.487268 16 6 0 -1.428186 7.895645 5.824562 17 6 0 -2.170574 7.374896 8.072492 18 6 0 -0.877303 7.027784 7.795510 19 6 0 2.820981 4.525278 11.312731 20 6 0 0.069025 6.385151 8.712401 21 6 0 -0.209758 6.269770 10.078399 22 6 0 0.686071 5.658930 10.933820 23 6 0 1.889904 5.153163 10.432324 24 6 0 2.181768 5.265498 9.070248 25 6 0 1.275994 5.876084 8.223172 26 6 0 0.193142 9.629454 2.812231 27 6 0 1.221579 9.170876 1.995451 28 6 0 1.318260 9.627102 0.694061 29 6 0 0.425110 10.532907 0.153625 30 6 0 -0.603148 11.000351 0.960300 31 6 0 -0.697125 10.542543 2.259198 32 1 0 4.028921 12.289719 4.956952 33 1 0 0.036008 12.825301 3.949039 34 1 0 0.990444 7.853049 5.328564 35 1 0 -2.085187 8.975594 4.125574 36 1 0 -2.727365 7.232364 8.982263 37 1 0 -1.128291 6.670793 10.482297 38 1 0 0.463893 5.576441 11.987646 39 1 0 3.111326 4.873573 8.683833 40 1 0 1.495427 5.957802 7.169223 41 1 0 1.937474 8.463541 2.382143 42 1 0 0.535752 10.864227 -0.867931 43 1 0 -1.327378 11.713794 0.596277 44 1 0 -0.907545 10.831626 5.209923 45 1 0 0.199392 9.921312 6.243553 46 1 0 -0.412921 6.452165 3.721840 47 1 0 -2.178818 6.518865 3.627765 48 1 0 -1.198166 7.387795 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646699 4.215436 4.784839 0.000000 5 N 5.382805 3.400852 5.619272 3.013122 0.000000 6 N 6.202778 4.663916 5.722592 3.113447 1.348698 7 N 7.487683 4.497064 5.768009 4.819944 2.185708 8 N 2.551088 5.225530 7.390167 2.792945 4.523887 9 N 9.328285 12.567935 13.213047 9.001403 10.430107 10 C 7.364971 5.124896 5.780610 4.238234 2.077108 11 C 6.296651 3.286680 5.643161 4.142628 1.342506 12 C 3.966907 2.903501 5.893536 2.414940 1.442534 13 C 3.993447 2.855921 4.869042 1.405149 2.493544 14 C 2.844707 3.066478 5.789312 2.437398 3.822602 15 C 3.752932 3.991087 5.463542 2.909879 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301386 17 C 1.711817 6.243973 9.474001 4.990189 5.952115 18 C 2.538353 6.275263 8.760101 4.096677 5.467541 19 C 8.171468 11.458181 12.306787 7.973111 9.426057 20 C 3.975386 7.547054 9.487647 4.770100 6.243076 21 C 4.688072 8.632367 10.856988 6.107435 7.267952 22 C 6.059509 9.846824 11.668579 6.984082 8.201936 23 C 6.748947 10.107637 11.255382 6.765990 8.246383 24 C 6.284004 9.205132 9.942969 5.590921 7.362012 25 C 4.971929 7.896206 8.987198 4.457685 6.311200 26 C 5.204317 2.363644 3.615496 2.349790 2.869538 27 C 6.352250 3.613391 2.343398 2.640698 3.661750 28 C 7.503181 4.066421 1.344167 4.021821 4.602777 29 C 7.741320 3.611699 2.347519 4.931170 4.929032 30 C 6.834378 2.344107 3.602805 4.781377 4.367524 31 C 5.531719 1.355701 4.055129 3.669497 3.334051 32 H 8.284683 6.170112 6.161572 4.913805 3.115324 33 H 6.208079 2.657116 5.897471 4.684036 2.125843 34 H 4.137656 4.753116 5.717187 0.972676 3.452657 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133294 10.547546 6.047192 6.851724 37 H 4.410331 8.650158 11.382808 6.624756 7.513538 38 H 6.752841 10.705400 12.721170 8.010931 9.060317 39 H 7.106806 9.641917 9.785807 5.757287 7.679500 40 H 4.915323 7.282732 7.965518 3.580371 5.776118 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888827 43 H 7.270603 2.557632 4.499343 5.745425 5.019605 44 H 3.696743 2.323965 6.411782 3.345492 2.051406 45 H 3.625277 3.890269 6.706598 2.568938 2.057890 46 H 4.223621 4.805385 5.409382 2.567834 5.214088 47 H 3.538191 4.576883 6.401152 3.903555 5.931368 48 H 4.648473 3.724712 4.678647 3.272334 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688511 0.000000 9 N 9.807975 12.012810 7.606751 0.000000 10 C 1.318946 1.355915 6.152880 10.864190 0.000000 11 C 2.201330 1.318749 5.760661 11.720428 2.083028 12 C 2.440485 3.587388 3.289176 9.909704 3.468228 13 C 3.197768 4.419903 2.953631 9.960096 4.223816 14 C 4.643359 5.818186 2.463185 10.008021 5.714942 15 C 5.690637 6.889101 3.133007 10.287452 6.726472 16 C 4.972327 6.463628 1.301575 8.865603 6.189584 17 C 6.464700 8.097739 2.300820 7.744351 7.717013 18 C 5.742062 7.617906 1.376355 6.843681 7.046244 19 C 8.883559 11.096314 6.464994 1.159436 9.994147 20 C 6.221866 8.289712 2.455755 5.377741 7.517182 21 C 7.231120 9.255797 3.729670 4.819526 8.484304 22 C 7.973826 10.081022 4.867851 3.501386 9.183026 23 C 7.832045 10.037439 5.070809 2.586411 9.013127 24 C 6.911533 9.155963 4.228661 3.501481 8.109344 25 C 6.047883 8.245619 2.849227 4.820530 7.316957 26 C 3.619727 4.165592 4.409663 11.309559 4.257394 27 C 3.999052 4.543956 5.166955 11.523265 4.468960 28 C 4.960947 4.962656 6.509668 12.847503 5.122926 29 C 5.548106 5.067742 7.178359 13.907604 5.570624 30 C 5.277867 4.721648 6.658255 13.739233 5.396399 31 C 4.364531 4.257598 5.336226 12.502408 4.760033 32 H 2.094568 2.144718 6.883990 10.893660 1.077452 33 H 3.224338 2.147066 6.088773 12.467190 3.140598 34 H 3.498951 5.419220 1.960035 8.142843 4.746544 35 H 5.062978 5.866222 3.314876 10.914293 6.005420 36 H 7.352379 8.954735 3.340584 7.705765 8.583070 37 H 7.627510 9.513510 4.076027 5.620161 8.860603 38 H 8.843788 10.900979 5.825753 3.483337 10.020849 39 H 7.088632 9.347282 4.861747 3.484027 8.221185 40 H 5.504808 7.690526 2.492038 5.631846 6.768304 41 H 3.953471 4.920318 4.918825 10.748124 4.542342 42 H 6.459405 5.753514 8.246825 14.915404 6.336276 43 H 6.033146 5.189943 7.413491 14.629179 6.054679 44 H 3.283955 3.899514 3.763509 10.633281 4.107162 45 H 2.619189 4.195461 2.695980 8.930542 3.815039 46 H 5.622618 7.075332 2.924492 9.531887 6.711382 47 H 6.651653 7.841266 3.442854 10.486655 7.717981 48 H 5.879080 6.795460 4.132712 11.228071 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439661 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365617 2.892139 2.503746 1.499663 2.477768 17 C 7.053992 4.644566 4.772093 3.903874 4.682844 18 C 6.703059 4.263562 4.238170 3.656465 4.325925 19 C 10.730327 8.835646 8.880665 8.881277 9.192111 20 C 7.544537 5.242684 5.249535 4.912653 5.438128 21 C 8.531845 6.310357 6.508814 6.131026 6.724967 22 C 9.485887 7.381370 7.567700 7.321288 7.829311 23 C 9.564050 7.548439 7.584622 7.508221 7.869321 24 C 8.698116 6.686301 6.540812 6.558143 6.809200 25 C 7.652307 5.486152 5.286635 5.199985 5.509003 26 C 3.290230 2.527701 1.516850 2.516212 3.004204 27 C 4.024048 3.636015 2.525889 3.554997 3.567799 28 C 4.604445 4.771119 3.793533 4.696151 4.571907 29 C 4.615525 5.106206 4.334308 5.072641 5.081043 30 C 3.981936 4.383946 3.832051 4.406895 4.702362 31 C 3.265969 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118621 6.635642 7.563239 33 H 1.077240 2.824274 3.703223 4.709219 5.898724 34 H 4.706200 2.637008 1.919494 2.478743 3.008485 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918466 5.584713 5.821820 4.936868 5.688533 37 H 8.708462 6.490280 6.815687 6.306890 7.008872 38 H 10.312391 8.254307 8.534746 8.253610 8.805087 39 H 9.001237 7.130251 6.869238 7.025202 7.145066 40 H 7.109529 4.979125 4.551650 4.566328 4.737917 41 H 4.533130 3.895092 2.722534 3.780233 3.653969 42 H 5.438911 6.153211 5.413662 6.115910 6.037267 43 H 4.436853 5.042089 4.676264 5.095518 5.453604 44 H 2.638818 1.086271 2.183353 2.663772 4.134487 45 H 3.272222 1.087342 2.157241 2.846669 4.213364 46 H 6.184332 4.175262 2.772265 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195420 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187675 6.529842 10.533346 7.362477 28 C 6.071487 8.466737 7.874486 11.876150 8.738685 29 C 6.522989 8.911737 8.507677 12.897963 9.517527 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782288 6.560240 11.425892 7.714579 32 H 7.059791 8.502694 7.734107 10.106513 8.040404 33 H 5.473843 7.181837 7.017170 11.439861 8.010383 34 H 2.469331 4.213051 3.202399 7.087678 3.801854 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825421 2.718322 2.721995 4.570514 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157557 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847724 7.102202 6.268087 9.800301 6.919753 42 H 7.580172 9.971499 9.579679 13.920240 10.585968 43 H 6.474827 8.685091 8.601757 13.554557 9.808968 44 H 3.044476 4.662460 4.599499 9.534998 5.743882 45 H 2.632089 3.930139 3.455481 7.854075 4.314701 46 H 2.745148 4.782149 4.140263 8.473054 5.014226 47 H 2.699053 4.526417 4.395798 9.382488 5.560953 48 H 3.427902 5.713562 5.374887 10.150471 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053631 8.999000 7.884257 6.673727 27 C 8.706273 9.618471 9.368538 8.137978 7.045788 28 C 10.083270 10.999942 10.732040 9.483129 8.411863 29 C 10.820284 11.833696 11.693542 10.504171 9.355618 30 C 10.279732 11.387009 11.407198 10.315791 9.085075 31 C 8.923790 10.050472 10.126111 9.084362 7.825473 32 H 8.968579 9.532312 9.245838 8.346907 7.705940 33 H 8.977998 10.028291 10.214285 9.379855 8.252114 34 H 5.148610 6.027080 5.843525 4.702645 3.516914 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909716 4.235070 5.267346 5.289224 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285867 9.086420 8.704383 7.417405 6.422624 42 H 11.894830 12.899575 12.733646 11.524866 10.396042 43 H 10.990774 12.148257 12.253187 11.211726 9.951177 44 H 6.708167 7.877779 8.206347 7.444981 6.197169 45 H 5.311046 6.356364 6.568020 5.796260 4.630533 46 H 6.362420 7.338233 7.212559 6.061852 4.842137 47 H 6.749068 7.894651 8.044978 7.085637 5.785037 48 H 7.780548 8.868214 8.852696 7.736780 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137124 5.136033 5.710469 6.256660 6.252341 33 H 3.395653 4.310093 4.739993 4.451027 3.559709 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234963 8.256362 9.528701 9.938638 9.113830 37 H 8.326449 9.154171 10.513560 11.135997 10.473264 38 H 10.034364 10.646033 12.028419 12.830125 12.335304 39 H 8.099994 8.171439 9.468240 10.583395 10.535069 40 H 5.844686 6.096454 7.444654 8.443683 8.269344 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237494 4.263850 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360039 3.611565 4.716424 5.485154 5.324311 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038786 3.795160 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715419 0.000000 33 H 2.933263 4.152841 0.000000 34 H 4.416138 5.390221 5.247602 0.000000 35 H 2.804533 7.004065 4.398963 3.488094 0.000000 36 H 7.763940 9.350260 8.015641 5.249463 5.199872 37 H 9.099215 9.417993 9.050801 5.696290 6.829033 38 H 10.984209 10.354138 10.832740 7.057164 8.936679 39 H 9.376431 8.350500 9.752221 4.963189 8.037913 40 H 7.066504 7.169792 7.724120 2.689795 5.584950 41 H 3.358345 5.063934 5.009560 3.154515 4.414018 42 H 3.376745 6.939994 5.224822 6.904382 5.947382 43 H 2.129402 6.930881 3.786196 6.532395 4.530778 44 H 2.972309 5.153516 2.540641 3.533886 2.451022 45 H 4.130951 4.682946 3.704677 2.395971 3.255690 46 H 4.353308 7.438582 6.392966 2.552151 3.054041 47 H 4.500930 8.579366 6.691771 3.836272 2.508405 48 H 3.199532 7.594391 5.775805 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685994 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175457 8.844510 10.137676 7.346910 5.421279 42 H 10.993847 12.213992 13.900781 11.565367 9.465190 43 H 9.610824 11.099769 13.062888 11.484740 9.181682 44 H 5.522407 6.720058 8.685352 7.982341 5.776443 45 H 4.826684 5.504141 7.207113 6.317753 4.271533 46 H 5.799776 6.801715 8.358184 6.287578 3.971226 47 H 5.429606 6.936230 8.818146 7.500428 5.133886 48 H 6.718162 8.072205 9.856827 7.990603 5.625310 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371169 6.436790 6.187901 4.651744 4.332314 47 H 4.719873 6.816329 6.074715 4.766472 4.906615 48 H 3.315583 5.103890 4.705186 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840791652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442260872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000080 0.000005901 0.000002324 2 9 0.000002952 0.000004406 0.000002085 3 9 -0.000002910 -0.000002574 -0.000001325 4 8 -0.000001088 -0.000001396 -0.000000700 5 7 0.000004961 -0.000001271 0.000000073 6 7 0.000004822 -0.000003876 -0.000000999 7 7 0.000007636 -0.000003191 -0.000000316 8 7 -0.000001507 0.000001319 0.000000404 9 7 -0.000003732 -0.000007583 -0.000003437 10 6 0.000006402 -0.000004927 -0.000001174 11 6 0.000006580 -0.000000944 0.000000331 12 6 0.000003230 0.000000581 0.000000605 13 6 0.000000246 0.000000749 0.000000376 14 6 -0.000001175 0.000003283 0.000001118 15 6 -0.000004200 0.000003467 0.000000875 16 6 -0.000000884 0.000003268 0.000001196 17 6 -0.000000216 0.000004164 0.000001600 18 6 -0.000001082 0.000001816 0.000000559 19 6 -0.000003091 -0.000006143 -0.000002573 20 6 -0.000001660 -0.000000207 -0.000000277 21 6 -0.000000864 0.000000027 -0.000000147 22 6 -0.000001501 -0.000001836 -0.000000855 23 6 -0.000002758 -0.000004018 -0.000001961 24 6 -0.000003488 -0.000004283 -0.000002201 25 6 -0.000003037 -0.000002365 -0.000001269 26 6 0.000000160 0.000000826 0.000000383 27 6 -0.000001301 -0.000000955 -0.000000567 28 6 -0.000001462 -0.000000818 -0.000000491 29 6 -0.000000110 0.000000971 0.000000385 30 6 0.000001388 0.000002782 0.000001197 31 6 0.000001411 0.000002732 0.000001197 32 1 0.000006808 -0.000006937 -0.000001932 33 1 0.000007065 0.000000915 0.000001176 34 1 -0.000001390 -0.000001219 -0.000000624 35 1 -0.000000150 0.000004919 0.000001895 36 1 0.000000157 0.000005068 0.000001987 37 1 0.000000216 0.000001655 0.000000686 38 1 -0.000000750 -0.000001701 -0.000000720 39 1 -0.000004528 -0.000005988 -0.000002854 40 1 -0.000003599 -0.000002577 -0.000001411 41 1 -0.000002417 -0.000002383 -0.000001208 42 1 -0.000000259 0.000001005 0.000000371 43 1 0.000002460 0.000004233 0.000001947 44 1 0.000004188 0.000002430 0.000001422 45 1 0.000003244 0.000000080 0.000000416 46 1 -0.000005240 0.000001808 0.000000107 47 1 -0.000005191 0.000005193 0.000001437 48 1 -0.000004417 0.000003590 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007636 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000038 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= 3.68D-11 DEPred=-1.40D-12 R=-2.63D+01 Trust test=-2.63D+01 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.73329606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 -0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24526 0.00000 0.00000 -0.00001 -0.00001 1.24524 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84946 D7 -2.93282 0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34613 0.00000 0.00000 0.00002 0.00002 -1.34611 D15 2.79843 0.00000 0.00000 0.00002 0.00002 2.79845 D16 0.75154 0.00000 0.00000 0.00002 0.00002 0.75156 D17 1.70919 0.00000 0.00000 0.00002 0.00002 1.70920 D18 -0.42944 0.00000 0.00000 0.00002 0.00002 -0.42942 D19 -2.47633 0.00000 0.00000 0.00002 0.00002 -2.47631 D20 -0.00290 0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13828 0.00000 0.00000 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3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.026305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103402 6.707354 2 9 0 -1.696997 11.031347 3.033324 3 9 0 2.321672 9.168298 -0.073683 4 8 0 1.177102 8.315076 4.493226 5 7 0 1.079510 11.286943 4.980477 6 7 0 2.365785 11.070332 5.323352 7 7 0 2.157539 13.025843 4.211452 8 7 0 -0.480710 7.326358 6.511798 9 7 0 3.577547 4.015337 12.028172 10 6 0 2.968093 12.140434 4.841974 11 6 0 0.976256 12.449062 4.316294 12 6 0 0.046941 10.313915 5.241100 13 6 0 0.063434 9.133608 4.239868 14 6 0 -1.258356 8.319587 4.396130 15 6 0 -1.263090 7.089970 3.487262 16 6 0 -1.428190 7.895641 5.824561 17 6 0 -2.170590 7.374859 8.072479 18 6 0 -0.877310 7.027772 7.795507 19 6 0 2.820987 4.525320 11.312753 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209791 6.269723 10.078391 22 6 0 0.686041 5.658897 10.933818 23 6 0 1.889907 5.153191 10.432339 24 6 0 2.181799 5.265573 9.070272 25 6 0 1.276021 5.876144 8.223190 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221566 9.170869 1.995441 28 6 0 1.318245 9.627102 0.694054 29 6 0 0.425101 10.532921 0.153630 30 6 0 -0.603146 11.000371 0.960314 31 6 0 -0.697120 10.542556 2.259210 32 1 0 4.028954 12.289672 4.956890 33 1 0 0.036020 12.825311 3.949088 34 1 0 0.990442 7.853033 5.328553 35 1 0 -2.085187 8.975607 4.125582 36 1 0 -2.727388 7.232314 8.982243 37 1 0 -1.128350 6.670697 10.482278 38 1 0 0.463841 5.576371 11.987637 39 1 0 3.111382 4.873695 8.683870 40 1 0 1.495477 5.957897 7.169249 41 1 0 1.937457 8.463523 2.382124 42 1 0 0.535741 10.864247 -0.867925 43 1 0 -1.327370 11.713825 0.596301 44 1 0 -0.907521 10.831618 5.209940 45 1 0 0.199421 9.921293 6.243553 46 1 0 -0.412949 6.452164 3.721824 47 1 0 -2.178846 6.518882 3.627761 48 1 0 -1.198193 7.387809 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382842 3.400842 5.619267 3.013127 0.000000 6 N 6.202824 4.663898 5.722558 3.113441 1.348698 7 N 7.487718 4.497049 5.768013 4.819956 2.185708 8 N 2.551088 5.225522 7.390172 2.792945 4.523877 9 N 9.328286 12.567916 13.213066 9.001406 10.430074 10 C 7.365014 5.124877 5.780583 4.238236 2.077108 11 C 6.296681 3.286671 5.643177 4.142642 1.342506 12 C 3.966941 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752911 3.991088 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243979 9.474006 4.990201 5.952144 18 C 2.538354 6.275259 8.760108 4.096684 5.467547 19 C 8.171469 11.458163 12.306806 7.973114 9.426027 20 C 3.975386 7.547045 9.487658 4.770106 6.243070 21 C 4.688070 8.632370 10.857009 6.107456 7.267979 22 C 6.059508 9.846822 11.668602 6.984100 8.201950 23 C 6.748948 10.107622 11.255399 6.765994 8.246360 24 C 6.284006 9.205105 9.942975 5.590907 7.361954 25 C 4.971932 7.896181 8.987200 4.457668 6.311145 26 C 5.204326 2.363643 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602770 29 C 7.741324 3.611699 2.347519 4.931170 4.929022 30 C 6.834385 2.344107 3.602805 4.781377 4.367512 31 C 5.531729 1.355701 4.055130 3.669497 3.334040 32 H 8.284729 6.170089 6.161530 4.913803 3.115324 33 H 6.208100 2.657119 5.897511 4.684056 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452655 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133302 10.547551 6.047205 6.851760 37 H 4.410328 8.650175 11.382836 6.624789 7.513599 38 H 6.752839 10.705405 12.721199 8.010957 9.060351 39 H 7.106810 9.641880 9.785805 5.757259 7.679412 40 H 4.915329 7.282696 7.965509 3.580329 5.776026 41 H 6.501106 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498087 2.587781 5.970893 5.888817 43 H 7.270610 2.557632 4.499343 5.745425 5.019592 44 H 3.696774 2.323966 6.411785 3.345492 2.051405 45 H 3.625323 3.890269 6.706595 2.568937 2.057891 46 H 4.223602 4.805385 5.409381 2.567832 5.214089 47 H 3.538157 4.576884 6.401152 3.903553 5.931368 48 H 4.648454 3.724713 4.678647 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688503 0.000000 9 N 9.807953 12.012774 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864165 0.000000 11 C 2.201330 1.318749 5.760649 11.720388 2.083028 12 C 2.440485 3.587388 3.289161 9.909672 3.468228 13 C 3.197758 4.419907 2.953627 9.960089 4.223811 14 C 4.643354 5.818186 2.463187 10.008027 5.714939 15 C 5.690628 6.889103 3.133021 10.287482 6.726466 16 C 4.972336 6.463632 1.301575 8.865606 6.189592 17 C 6.464744 8.097768 2.300819 7.744352 7.717055 18 C 5.742082 7.617914 1.376355 6.843682 7.046261 19 C 8.883541 11.096284 6.464997 1.159436 9.994127 20 C 6.221874 8.289708 2.455755 5.377742 7.517189 21 C 7.231171 9.255830 3.729673 4.819526 8.484354 22 C 7.973864 10.081042 4.867853 3.501387 9.183063 23 C 7.832035 10.037415 5.070811 2.586412 9.013114 24 C 6.911476 9.155900 4.228662 3.501482 8.109284 25 C 6.047829 8.245563 2.849226 4.820530 7.316902 26 C 3.619703 4.165591 4.409662 11.309557 4.257376 27 C 3.999023 4.543960 5.166957 11.523274 4.468940 28 C 4.960913 4.962655 6.509671 12.847513 5.122898 29 C 5.548071 5.067733 7.178360 13.907609 5.570591 30 C 5.277836 4.721633 6.658253 13.739228 5.396367 31 C 4.364505 4.257587 5.336222 12.502400 4.760009 32 H 2.094568 2.144718 6.883988 10.893642 1.077452 33 H 3.224338 2.147066 6.088758 12.467143 3.140598 34 H 3.498944 5.419225 1.960037 8.142844 4.746544 35 H 5.062972 5.866218 3.314875 10.914292 6.005414 36 H 7.352433 8.954771 3.340584 7.705766 8.583121 37 H 7.627600 9.513580 4.076032 5.620160 8.860694 38 H 8.843850 10.901022 5.825756 3.483338 10.020913 39 H 7.088533 9.347184 4.861746 3.484027 8.221082 40 H 5.504704 7.690432 2.492036 5.631846 6.768203 41 H 3.953447 4.920329 4.918830 10.748139 4.542329 42 H 6.459369 5.753503 8.246826 14.915411 6.336241 43 H 6.033116 5.189923 7.413488 14.629170 6.054647 44 H 3.283958 3.899512 3.763489 10.633241 4.107162 45 H 2.619197 4.195461 2.695963 8.930502 3.815043 46 H 5.622609 7.075337 2.924511 9.531926 6.711378 47 H 6.651646 7.841267 3.442870 10.486692 7.717975 48 H 5.879065 6.795460 4.132724 11.228103 6.760462 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054013 4.644588 4.772103 3.903873 4.682834 18 C 6.703060 4.263563 4.238173 3.656467 4.325930 19 C 10.730291 8.835616 8.880659 8.881282 9.192139 20 C 7.544525 5.242672 5.249535 4.912656 5.438142 21 C 8.531864 6.310371 6.508828 6.131030 6.724971 22 C 9.485895 7.381374 7.567709 7.321293 7.829322 23 C 9.564021 7.548414 7.584617 7.508225 7.869346 24 C 8.698055 6.686249 6.540793 6.558146 6.809236 25 C 7.652251 5.486101 5.286615 5.199988 5.509036 26 C 3.290239 2.527700 1.516850 2.516212 3.004204 27 C 4.024063 3.636014 2.525889 3.554996 3.567798 28 C 4.604458 4.771117 3.793533 4.696151 4.571907 29 C 4.615532 5.106205 4.334308 5.072640 5.081043 30 C 3.981936 4.383944 3.832050 4.406896 4.702364 31 C 3.265968 3.081814 2.546878 3.134167 3.707935 32 H 3.123257 4.454303 5.118614 6.635636 7.563229 33 H 1.077240 2.824275 3.703239 4.709226 5.898738 34 H 4.706204 2.637003 1.919493 2.478745 3.008492 35 H 4.633971 2.753438 2.157452 1.089591 2.153816 36 H 7.918492 5.584739 5.821832 4.936867 5.688519 37 H 8.708514 6.490322 6.815714 6.306896 7.008866 38 H 10.312417 8.254325 8.534763 8.253616 8.805092 39 H 9.001148 7.130179 6.869206 7.025204 7.145111 40 H 7.109442 4.979047 4.551611 4.566330 4.737965 41 H 4.533149 3.895092 2.722534 3.780232 3.653967 42 H 5.438917 6.153209 5.413662 6.115909 6.037268 43 H 4.436847 5.042087 4.676263 5.095519 5.453606 44 H 2.638814 1.086271 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184340 4.175262 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392281 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722556 10.257515 6.734458 27 C 4.827999 7.187681 6.529848 10.533355 7.362483 28 C 6.071488 8.466742 7.874492 11.876160 8.738692 29 C 6.522990 8.911742 8.507681 12.897967 9.517531 30 C 5.829317 8.135361 7.910535 12.681639 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714576 32 H 7.059801 8.502742 7.734130 10.106500 8.040418 33 H 5.473843 7.181846 7.017162 11.439818 8.010363 34 H 2.469336 4.213063 3.202407 7.087680 3.801859 35 H 2.117664 4.260009 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268095 9.800316 6.919763 42 H 7.580172 9.971503 9.579682 13.920246 10.585972 43 H 6.474828 8.685095 8.601756 13.554549 9.808964 44 H 3.044473 4.662473 4.599491 9.534962 5.743862 45 H 2.632098 3.930171 3.455484 7.854038 4.314687 46 H 2.745149 4.782140 4.140272 8.473091 5.014246 47 H 2.699051 4.526398 4.395802 9.382522 5.560969 48 H 3.427901 5.713553 5.374892 10.150500 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998999 7.884243 6.673712 27 C 8.706292 9.618489 9.368546 8.137974 7.045781 28 C 10.083288 10.999960 10.732049 9.483128 8.411859 29 C 10.820298 11.833709 11.693546 10.504164 9.355610 30 C 10.279742 11.387016 11.407194 10.315777 9.085062 31 C 8.923799 10.050478 10.126105 9.084344 7.825455 32 H 8.968641 9.532362 9.245833 8.346848 7.705887 33 H 8.978002 10.028284 10.214248 9.379794 8.252059 34 H 5.148630 6.027096 5.843527 4.702631 3.516897 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909710 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285890 9.086443 8.704397 7.417407 6.422623 42 H 11.894844 12.899589 12.733652 11.524861 10.396036 43 H 10.990781 12.148261 12.253181 11.211709 9.951161 44 H 6.708170 7.877771 8.206314 7.444926 6.197117 45 H 5.311064 6.356368 6.567988 5.796196 4.630471 46 H 6.362430 7.338250 7.212593 6.061899 4.842181 47 H 6.749066 7.894658 8.045008 7.085685 5.785084 48 H 7.780554 8.868226 8.852721 7.736815 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137100 5.136004 5.710429 6.256615 6.252301 33 H 3.395680 4.310128 4.740031 4.451061 3.559734 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039187 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326475 9.154199 10.513586 11.136021 10.473285 38 H 10.034382 10.646057 12.028443 12.830144 12.335318 39 H 8.099969 8.171425 9.468230 10.583380 10.535046 40 H 5.844656 6.096434 7.444638 8.443664 8.269319 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360039 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664137 3.038785 3.795160 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715389 0.000000 33 H 2.933285 4.152841 0.000000 34 H 4.416138 5.390219 5.247609 0.000000 35 H 2.804533 7.004057 4.398965 3.488095 0.000000 36 H 7.763947 9.350320 8.015653 5.249476 5.199870 37 H 9.099236 9.418098 9.050834 5.696321 6.829036 38 H 10.984221 10.354219 10.832748 7.057187 8.936680 39 H 9.376403 8.350391 9.752139 4.963163 8.037910 40 H 7.066475 7.169688 7.724043 2.689751 5.584948 41 H 3.358345 5.063911 5.009594 3.154518 4.414017 42 H 3.376745 6.939945 5.224855 6.904383 5.947381 43 H 2.129402 6.930840 3.786214 6.532395 4.530778 44 H 2.972311 5.153517 2.540635 3.533879 2.451021 45 H 4.130950 4.682952 3.704672 2.395963 3.255696 46 H 4.353308 7.438574 6.392982 2.552159 3.054041 47 H 4.500932 8.579357 6.691781 3.836279 2.508405 48 H 3.199534 7.594373 5.775823 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263280 0.000000 38 H 4.685987 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175465 8.844540 10.137705 7.346902 5.421261 42 H 10.993851 12.214015 13.900801 11.565354 9.465175 43 H 9.610828 11.099788 13.062898 11.484714 9.181657 44 H 5.522425 6.720088 8.685357 7.982269 5.776370 45 H 4.826721 5.504193 7.207132 6.317666 4.271438 46 H 5.799765 6.801713 8.358196 6.287636 3.971288 47 H 5.429583 6.936209 8.818143 7.500492 5.133955 48 H 6.718149 8.072202 9.856835 7.990648 5.625353 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246960 4.715954 0.000000 45 H 4.478448 7.181601 6.118473 1.767023 0.000000 46 H 3.371167 6.436791 6.187902 4.651742 4.332316 47 H 4.719871 6.816331 6.074717 4.766471 4.906620 48 H 3.315582 5.103891 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841646120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443115316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000004 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2386 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3556 3308. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000175 0.000005873 0.000002328 2 9 0.000002971 0.000004434 0.000002057 3 9 -0.000002942 -0.000002548 -0.000001309 4 8 -0.000001185 -0.000001385 -0.000000615 5 7 0.000004925 -0.000001373 -0.000000013 6 7 0.000004749 -0.000003789 -0.000000860 7 7 0.000007575 -0.000003236 -0.000000489 8 7 -0.000001413 0.000001324 0.000000317 9 7 -0.000003704 -0.000007632 -0.000003409 10 6 0.000006409 -0.000004927 -0.000001138 11 6 0.000006694 -0.000000831 0.000000459 12 6 0.000003260 0.000000605 0.000000612 13 6 0.000000318 0.000000770 0.000000355 14 6 -0.000001200 0.000003219 0.000001167 15 6 -0.000004188 0.000003484 0.000000870 16 6 -0.000001020 0.000003321 0.000001154 17 6 -0.000000269 0.000004278 0.000001675 18 6 -0.000001158 0.000001749 0.000000509 19 6 -0.000003292 -0.000005983 -0.000002764 20 6 -0.000001643 -0.000000215 -0.000000223 21 6 -0.000000856 0.000000036 -0.000000074 22 6 -0.000001339 -0.000001872 -0.000000892 23 6 -0.000002721 -0.000004053 -0.000001905 24 6 -0.000003541 -0.000004327 -0.000002072 25 6 -0.000002943 -0.000002435 -0.000001274 26 6 0.000000149 0.000000827 0.000000306 27 6 -0.000001362 -0.000000921 -0.000000523 28 6 -0.000001368 -0.000000888 -0.000000539 29 6 -0.000000154 0.000001018 0.000000398 30 6 0.000001344 0.000002786 0.000001235 31 6 0.000001456 0.000002628 0.000001178 32 1 0.000006806 -0.000006928 -0.000001923 33 1 0.000007066 0.000000864 0.000001155 34 1 -0.000001377 -0.000001200 -0.000000675 35 1 -0.000000108 0.000004894 0.000001904 36 1 0.000000166 0.000005046 0.000002011 37 1 0.000000216 0.000001717 0.000000681 38 1 -0.000000746 -0.000001668 -0.000000743 39 1 -0.000004566 -0.000006011 -0.000002866 40 1 -0.000003632 -0.000002596 -0.000001440 41 1 -0.000002414 -0.000002368 -0.000001197 42 1 -0.000000247 0.000001005 0.000000350 43 1 0.000002456 0.000004232 0.000001937 44 1 0.000004233 0.000002416 0.000001455 45 1 0.000003257 0.000000080 0.000000409 46 1 -0.000005247 0.000001803 0.000000099 47 1 -0.000005185 0.000005199 0.000001438 48 1 -0.000004406 0.000003579 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007632 RMS 0.000002882 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 0.000000033 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -4.32D-11 DEPred=-2.03D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.95518136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.506115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902681 8.103434 6.707366 2 9 0 -1.697008 11.031333 3.033307 3 9 0 2.321693 9.168302 -0.073669 4 8 0 1.177108 8.315095 4.493239 5 7 0 1.079489 11.286960 4.980480 6 7 0 2.365760 11.070366 5.323383 7 7 0 2.157516 13.025859 4.211451 8 7 0 -0.480709 7.326353 6.511797 9 7 0 3.577537 4.015287 12.028150 10 6 0 2.968067 12.140467 4.842001 11 6 0 0.976236 12.449069 4.316280 12 6 0 0.046925 10.313926 5.241098 13 6 0 0.063434 9.133616 4.239871 14 6 0 -1.258351 8.319584 4.396130 15 6 0 -1.263069 7.089962 3.487268 16 6 0 -1.428186 7.895644 5.824562 17 6 0 -2.170576 7.374891 8.072490 18 6 0 -0.877304 7.027782 7.795510 19 6 0 2.820980 4.525282 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209763 6.269764 10.078399 22 6 0 0.686066 5.658925 10.933820 23 6 0 1.889903 5.153166 10.432327 24 6 0 2.181771 5.265506 9.070252 25 6 0 1.275997 5.876090 8.223175 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221578 9.170875 1.995450 28 6 0 1.318258 9.627101 0.694060 29 6 0 0.425110 10.532910 0.153626 30 6 0 -0.603147 11.000355 0.960303 31 6 0 -0.697123 10.542545 2.259200 32 1 0 4.028924 12.289717 4.956933 33 1 0 0.036003 12.825304 3.949051 34 1 0 0.990444 7.853046 5.328563 35 1 0 -2.085186 8.975596 4.125575 36 1 0 -2.727368 7.232358 8.982260 37 1 0 -1.128299 6.670781 10.482294 38 1 0 0.463886 5.576432 11.987645 39 1 0 3.111332 4.873587 8.683838 40 1 0 1.495433 5.957812 7.169227 41 1 0 1.937472 8.463538 2.382140 42 1 0 0.535752 10.864230 -0.867930 43 1 0 -1.327375 11.713800 0.596282 44 1 0 -0.907541 10.831623 5.209928 45 1 0 0.199400 9.921309 6.243553 46 1 0 -0.412925 6.452164 3.721838 47 1 0 -2.178821 6.518868 3.627764 48 1 0 -1.198168 7.387797 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850252 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784839 0.000000 5 N 5.382810 3.400848 5.619271 3.013124 0.000000 6 N 6.202787 4.663910 5.722583 3.113447 1.348698 7 N 7.487687 4.497056 5.768011 4.819949 2.185708 8 N 2.551088 5.225529 7.390168 2.792945 4.523887 9 N 9.328285 12.567932 13.213051 9.001404 10.430106 10 C 7.364978 5.124888 5.780603 4.238236 2.077108 11 C 6.296653 3.286675 5.643167 4.142633 1.342506 12 C 3.966912 2.903501 5.893537 2.414940 1.442534 13 C 3.993449 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789312 2.437398 3.822601 15 C 3.752930 3.991088 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301387 17 C 1.711817 6.243973 9.474002 4.990191 5.952120 18 C 2.538353 6.275262 8.760102 4.096678 5.467543 19 C 8.171468 11.458178 12.306791 7.973112 9.426056 20 C 3.975386 7.547052 9.487649 4.770101 6.243077 21 C 4.688072 8.632367 10.856992 6.107438 7.267957 22 C 6.059509 9.846823 11.668583 6.984085 8.201940 23 C 6.748947 10.107635 11.255386 6.765991 8.246383 24 C 6.284004 9.205128 9.942971 5.590919 7.362008 25 C 4.971930 7.896203 8.987199 4.457683 6.311196 26 C 5.204318 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602776 29 C 7.741320 3.611699 2.347519 4.931171 4.929029 30 C 6.834379 2.344107 3.602805 4.781377 4.367520 31 C 5.531720 1.355701 4.055129 3.669497 3.334047 32 H 8.284692 6.170102 6.161560 4.913806 3.115324 33 H 6.208077 2.657113 5.897484 4.684042 2.125843 34 H 4.137658 4.753115 5.717187 0.972676 3.452659 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133295 10.547547 6.047194 6.851730 37 H 4.410330 8.650159 11.382812 6.624760 7.513547 38 H 6.752841 10.705400 12.721174 8.010935 9.060323 39 H 7.106807 9.641913 9.785808 5.757284 7.679492 40 H 4.915324 7.282728 7.965519 3.580366 5.776109 41 H 6.501102 4.497448 2.583663 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888824 43 H 7.270604 2.557632 4.499343 5.745425 5.019600 44 H 3.696744 2.323967 6.411784 3.345492 2.051406 45 H 3.625285 3.890269 6.706597 2.568937 2.057890 46 H 4.223618 4.805386 5.409382 2.567834 5.214089 47 H 3.538187 4.576884 6.401151 3.903554 5.931368 48 H 4.648471 3.724713 4.678646 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688512 0.000000 9 N 9.807979 12.012812 7.606751 0.000000 10 C 1.318946 1.355915 6.152883 10.864196 0.000000 11 C 2.201330 1.318749 5.760660 11.720426 2.083028 12 C 2.440485 3.587388 3.289174 9.909700 3.468227 13 C 3.197766 4.419904 2.953631 9.960095 4.223815 14 C 4.643359 5.818185 2.463185 10.008022 5.714941 15 C 5.690636 6.889101 3.133009 10.287456 6.726471 16 C 4.972330 6.463628 1.301575 8.865604 6.189587 17 C 6.464710 8.097743 2.300820 7.744351 7.717022 18 C 5.742070 7.617909 1.376355 6.843681 7.046250 19 C 8.883563 11.096316 6.464995 1.159436 9.994153 20 C 6.221872 8.289715 2.455755 5.377741 7.517189 21 C 7.231133 9.255804 3.729671 4.819526 8.484316 22 C 7.973837 10.081029 4.867851 3.501386 9.183038 23 C 7.832050 10.037441 5.070809 2.586412 9.013133 24 C 6.911532 9.155961 4.228662 3.501481 8.109344 25 C 6.047882 8.245617 2.849227 4.820530 7.316957 26 C 3.619720 4.165591 4.409663 11.309559 4.257388 27 C 3.999045 4.543957 5.166955 11.523268 4.468955 28 C 4.960938 4.962655 6.509669 12.847505 5.122918 29 C 5.548095 5.067738 7.178359 13.907606 5.570613 30 C 5.277857 4.721640 6.658255 13.739233 5.396388 31 C 4.364523 4.257593 5.336226 12.502408 4.760024 32 H 2.094568 2.144718 6.883994 10.893670 1.077452 33 H 3.224338 2.147066 6.088770 12.467185 3.140598 34 H 3.498953 5.419224 1.960035 8.142844 4.746548 35 H 5.062976 5.866219 3.314876 10.914293 6.005418 36 H 7.352390 8.954740 3.340584 7.705765 8.583080 37 H 7.627527 9.513521 4.076027 5.620161 8.860620 38 H 8.843802 10.900989 5.825753 3.483337 10.020864 39 H 7.088626 9.347276 4.861747 3.484027 8.221180 40 H 5.504800 7.690519 2.492038 5.631846 6.768298 41 H 3.953466 4.920323 4.918826 10.748127 4.542340 42 H 6.459394 5.753509 8.246825 14.915406 6.336264 43 H 6.033136 5.189933 7.413491 14.629178 6.054667 44 H 3.283956 3.899513 3.763504 10.633273 4.107162 45 H 2.619191 4.195461 2.695978 8.930535 3.815040 46 H 5.622617 7.075334 2.924495 9.531892 6.711383 47 H 6.651652 7.841266 3.442856 10.486660 7.717979 48 H 5.879076 6.795459 4.132713 11.228075 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053994 4.644569 4.772094 3.903874 4.682843 18 C 6.703060 4.263562 4.238171 3.656465 4.325926 19 C 10.730325 8.835642 8.880665 8.881278 9.192115 20 C 7.544537 5.242682 5.249535 4.912653 5.438130 21 C 8.531848 6.310358 6.508816 6.131026 6.724967 22 C 9.485889 7.381370 7.567701 7.321288 7.829313 23 C 9.564049 7.548435 7.584621 7.508221 7.869324 24 C 8.698111 6.686294 6.540810 6.558143 6.809205 25 C 7.652302 5.486145 5.286633 5.199986 5.509007 26 C 3.290232 2.527701 1.516850 2.516212 3.004204 27 C 4.024053 3.636015 2.525889 3.554997 3.567798 28 C 4.604450 4.771119 3.793533 4.696151 4.571907 29 C 4.615527 5.106206 4.334308 5.072640 5.081043 30 C 3.981935 4.383946 3.832051 4.406896 4.702363 31 C 3.265967 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118619 6.635641 7.563237 33 H 1.077240 2.824274 3.703227 4.709219 5.898726 34 H 4.706203 2.637008 1.919494 2.478743 3.008486 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918468 5.584716 5.821822 4.936868 5.688531 37 H 8.708468 6.490285 6.815690 6.306890 7.008871 38 H 10.312395 8.254309 8.534748 8.253611 8.805088 39 H 9.001230 7.130242 6.869234 7.025202 7.145072 40 H 7.109521 4.979115 4.551645 4.566328 4.737923 41 H 4.533137 3.895093 2.722534 3.780233 3.653968 42 H 5.438912 6.153211 5.413663 6.115910 6.037268 43 H 4.436849 5.042089 4.676264 5.095519 5.453605 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135357 7.910534 12.681643 9.046931 31 C 4.500260 6.782289 6.560240 11.425892 7.714579 32 H 7.059795 8.502706 7.734116 10.106522 8.040414 33 H 5.473841 7.181834 7.017167 11.439856 8.010379 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934346 37 H 4.825421 2.718320 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847724 7.102204 6.268088 9.800304 6.919755 42 H 7.580172 9.971500 9.579679 13.920242 10.585969 43 H 6.474827 8.685092 8.601757 13.554557 9.808967 44 H 3.044473 4.662458 4.599495 9.534991 5.743877 45 H 2.632091 3.930145 3.455482 7.854069 4.314699 46 H 2.745148 4.782148 4.140264 8.473059 5.014229 47 H 2.699053 4.526415 4.395799 9.382493 5.560955 48 H 3.427902 5.713561 5.374887 10.150475 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015425 9.053633 8.999000 7.884256 6.673726 27 C 8.706276 9.618473 9.368540 8.137979 7.045788 28 C 10.083272 10.999945 10.732042 9.483130 8.411863 29 C 10.820285 11.833698 11.693543 10.504171 9.355618 30 C 10.279733 11.387010 11.407198 10.315790 9.085074 31 C 8.923791 10.050472 10.126111 9.084360 7.825471 32 H 8.968596 9.532328 9.245848 8.346909 7.705942 33 H 8.977996 10.028288 10.214280 9.379848 8.252108 34 H 5.148613 6.027083 5.843525 4.702644 3.516912 35 H 6.802562 8.064264 8.377794 7.511426 6.139610 36 H 2.909715 4.235069 5.267345 5.289224 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086424 8.704386 7.417406 6.422625 42 H 11.894832 12.899578 12.733648 11.524866 10.396042 43 H 10.990775 12.148257 12.253187 11.211724 9.951175 44 H 6.708164 7.877774 8.206340 7.444971 6.197160 45 H 5.311049 6.356364 6.568015 5.796250 4.630524 46 H 6.362421 7.338235 7.212564 6.061858 4.842143 47 H 6.749068 7.894652 8.044982 7.085644 5.785044 48 H 7.780548 8.868215 8.852699 7.736785 6.467245 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137116 5.136025 5.710457 6.256645 6.252326 33 H 3.395661 4.310104 4.740005 4.451036 3.559715 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234964 8.256363 9.528701 9.938638 9.113831 37 H 8.326452 9.154175 10.513563 11.136000 10.473267 38 H 10.034366 10.646036 12.028423 12.830128 12.335306 39 H 8.099992 8.171438 9.468240 10.583395 10.535067 40 H 5.844683 6.096453 7.444653 8.443681 8.269341 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360040 3.611565 4.716425 5.485154 5.324312 47 H 3.995879 4.610890 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715408 0.000000 33 H 2.933267 4.152841 0.000000 34 H 4.416138 5.390224 5.247605 0.000000 35 H 2.804533 7.004063 4.398961 3.488094 0.000000 36 H 7.763940 9.350273 8.015638 5.249465 5.199872 37 H 9.099217 9.418014 9.050802 5.696294 6.829033 38 H 10.984210 10.354159 10.832738 7.057168 8.936679 39 H 9.376428 8.350496 9.752213 4.963186 8.037913 40 H 7.066501 7.169786 7.724112 2.689790 5.584950 41 H 3.358345 5.063929 5.009571 3.154516 4.414017 42 H 3.376745 6.939978 5.224831 6.904382 5.947381 43 H 2.129402 6.930865 3.786199 6.532395 4.530778 44 H 2.972311 5.153516 2.540640 3.533884 2.451021 45 H 4.130951 4.682948 3.704676 2.395969 3.255693 46 H 4.353309 7.438582 6.392970 2.552151 3.054041 47 H 4.500931 8.579364 6.691772 3.836273 2.508405 48 H 3.199533 7.594386 5.775808 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263292 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844514 10.137680 7.346910 5.421278 42 H 10.993848 12.213995 13.900784 11.565366 9.465189 43 H 9.610824 11.099771 13.062889 11.484738 9.181680 44 H 5.522406 6.720058 8.685350 7.982330 5.776432 45 H 4.826691 5.504148 7.207115 6.317740 4.271520 46 H 5.799775 6.801715 8.358186 6.287586 3.971234 47 H 5.429604 6.936228 8.818146 7.500437 5.133895 48 H 6.718161 8.072205 9.856828 7.990609 5.625315 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371169 6.436791 6.187902 4.651743 4.332315 47 H 4.719872 6.816329 6.074715 4.766471 4.906617 48 H 3.315581 5.103890 4.705187 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840737095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442206297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000003 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3054 760. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 -0.000000070 0.000005944 0.000002359 2 9 0.000002921 0.000004393 0.000002118 3 9 -0.000002949 -0.000002562 -0.000001293 4 8 -0.000001029 -0.000001383 -0.000000747 5 7 0.000004996 -0.000001394 0.000000229 6 7 0.000004796 -0.000003824 -0.000001106 7 7 0.000007765 -0.000003159 -0.000000231 8 7 -0.000001563 0.000001271 0.000000569 9 7 -0.000003629 -0.000007639 -0.000003345 10 6 0.000006346 -0.000004934 -0.000001190 11 6 0.000006614 -0.000000958 0.000000227 12 6 0.000003252 0.000000612 0.000000607 13 6 0.000000208 0.000000677 0.000000433 14 6 -0.000001161 0.000003318 0.000001026 15 6 -0.000004214 0.000003473 0.000000890 16 6 -0.000000714 0.000003177 0.000001322 17 6 -0.000000217 0.000004121 0.000001585 18 6 -0.000000975 0.000001910 0.000000319 19 6 -0.000003500 -0.000005882 -0.000002941 20 6 -0.000001670 -0.000000209 -0.000000279 21 6 -0.000000886 0.000000021 -0.000000123 22 6 -0.000001298 -0.000001941 -0.000000907 23 6 -0.000002557 -0.000004141 -0.000001825 24 6 -0.000003519 -0.000004295 -0.000001959 25 6 -0.000003016 -0.000002364 -0.000001281 26 6 0.000000185 0.000000779 0.000000464 27 6 -0.000001193 -0.000000996 -0.000000679 28 6 -0.000001488 -0.000000776 -0.000000511 29 6 -0.000000097 0.000000932 0.000000430 30 6 0.000001459 0.000002770 0.000001105 31 6 0.000001296 0.000002878 0.000001153 32 1 0.000006787 -0.000006933 -0.000001943 33 1 0.000007003 0.000000952 0.000001163 34 1 -0.000001418 -0.000001245 -0.000000587 35 1 -0.000000181 0.000004957 0.000001878 36 1 0.000000153 0.000005072 0.000001976 37 1 0.000000204 0.000001644 0.000000685 38 1 -0.000000777 -0.000001694 -0.000000745 39 1 -0.000004561 -0.000005954 -0.000002869 40 1 -0.000003606 -0.000002562 -0.000001399 41 1 -0.000002423 -0.000002391 -0.000001190 42 1 -0.000000265 0.000000999 0.000000396 43 1 0.000002466 0.000004224 0.000001965 44 1 0.000004125 0.000002456 0.000001402 45 1 0.000003237 0.000000062 0.000000421 46 1 -0.000005222 0.000001802 0.000000119 47 1 -0.000005199 0.000005191 0.000001439 48 1 -0.000004416 0.000003601 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007765 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000067 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= -8.19D-12 DEPred=-1.51D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.01933348D-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= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72600 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02856 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 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 0.000065 0.000004 NO Predicted change in Energy=-5.127594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902708 8.103375 6.707345 2 9 0 -1.696988 11.031360 3.033338 3 9 0 2.321653 9.168291 -0.073694 4 8 0 1.177098 8.315061 4.493216 5 7 0 1.079527 11.286930 4.980474 6 7 0 2.365806 11.070306 5.323328 7 7 0 2.157559 13.025829 4.211450 8 7 0 -0.480711 7.326364 6.511801 9 7 0 3.577556 4.015377 12.028190 10 6 0 2.968115 12.140408 4.841952 11 6 0 0.976272 12.449056 4.316303 12 6 0 0.046955 10.313907 5.241103 13 6 0 0.063434 9.133603 4.239867 14 6 0 -1.258360 8.319591 4.396131 15 6 0 -1.263107 7.089979 3.487257 16 6 0 -1.428193 7.895639 5.824561 17 6 0 -2.170603 7.374832 8.072469 18 6 0 -0.877316 7.027764 7.795505 19 6 0 2.820993 4.525351 11.312767 20 6 0 0.069017 6.385151 8.712404 21 6 0 -0.209816 6.269686 10.078385 22 6 0 0.686019 5.658869 10.933816 23 6 0 1.889910 5.153211 10.432349 24 6 0 2.181823 5.265629 9.070290 25 6 0 1.276042 5.876190 8.223204 26 6 0 0.193138 9.629452 2.812231 27 6 0 1.221557 9.170863 1.995435 28 6 0 1.318233 9.627101 0.694048 29 6 0 0.425095 10.532929 0.153632 30 6 0 -0.603146 11.000384 0.960323 31 6 0 -0.697118 10.542565 2.259217 32 1 0 4.028978 12.289637 4.956852 33 1 0 0.036034 12.825317 3.949115 34 1 0 0.990439 7.853022 5.328547 35 1 0 -2.085188 8.975619 4.125590 36 1 0 -2.727404 7.232275 8.982229 37 1 0 -1.128395 6.670623 10.482263 38 1 0 0.463802 5.576315 11.987628 39 1 0 3.111425 4.873788 8.683896 40 1 0 1.495516 5.957970 7.169268 41 1 0 1.937443 8.463510 2.382112 42 1 0 0.535733 10.864258 -0.867922 43 1 0 -1.327365 11.713845 0.596315 44 1 0 -0.907504 10.831616 5.209950 45 1 0 0.199439 9.921281 6.243553 46 1 0 -0.412969 6.452166 3.721812 47 1 0 -2.178866 6.518896 3.627759 48 1 0 -1.198214 7.387822 2.442292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850277 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646718 4.215435 4.784839 0.000000 5 N 5.382871 3.400837 5.619264 3.013129 0.000000 6 N 6.202856 4.663889 5.722540 3.113437 1.348698 7 N 7.487746 4.497041 5.768014 4.819962 2.185708 8 N 2.551088 5.225517 7.390175 2.792944 4.523869 9 N 9.328286 12.567903 13.213077 9.001406 10.430049 10 C 7.365045 5.124866 5.780568 4.238236 2.077108 11 C 6.296707 3.286667 5.643186 4.142649 1.342506 12 C 3.966967 2.903498 5.893535 2.414941 1.442534 13 C 3.993472 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066478 5.789311 2.437396 3.822600 15 C 3.752896 3.991088 5.463540 2.909877 5.033094 16 C 1.731085 4.206652 7.104252 2.955661 4.301395 17 C 1.711817 6.243986 9.474008 4.990208 5.952167 18 C 2.538354 6.275259 8.760111 4.096688 5.467552 19 C 8.171469 11.458152 12.306816 7.973115 9.426005 20 C 3.975387 7.547041 9.487664 4.770109 6.243066 21 C 4.688069 8.632376 10.857024 6.107471 7.268001 22 C 6.059507 9.846823 11.668617 6.984113 8.201963 23 C 6.748948 10.107613 11.255408 6.765995 8.246343 24 C 6.284008 9.205086 9.942976 5.590895 7.361910 25 C 4.971934 7.896163 8.987199 4.457655 6.311103 26 C 5.204333 2.363644 3.615496 2.349790 2.869530 27 C 6.352259 3.613391 2.343398 2.640698 3.661745 28 C 7.503187 4.066421 1.344167 4.021821 4.602767 29 C 7.741328 3.611700 2.347519 4.931170 4.929016 30 C 6.834392 2.344108 3.602805 4.781377 4.367507 31 C 5.531737 1.355701 4.055130 3.669497 3.334035 32 H 8.284762 6.170077 6.161506 4.913801 3.115324 33 H 6.208122 2.657121 5.897532 4.684067 2.125844 34 H 4.137675 4.753112 5.717191 0.972675 3.452653 35 H 2.845103 2.360040 6.090267 3.348731 4.011037 36 H 2.442262 7.133310 10.547553 6.047214 6.851788 37 H 4.410326 8.650192 11.382856 6.624814 7.513647 38 H 6.752837 10.705412 12.721219 8.010976 9.060378 39 H 7.106812 9.641853 9.785800 5.757237 7.679345 40 H 4.915333 7.282670 7.965499 3.580296 5.775957 41 H 6.501108 4.497448 2.583663 2.248761 3.931820 42 H 8.765273 4.498088 2.587781 5.970892 5.888812 43 H 7.270618 2.557633 4.499343 5.745425 5.019585 44 H 3.696800 2.323966 6.411786 3.345493 2.051405 45 H 3.625355 3.890269 6.706594 2.568937 2.057892 46 H 4.223588 4.805384 5.409377 2.567831 5.214089 47 H 3.538131 4.576885 6.401150 3.903552 5.931367 48 H 4.648439 3.724713 4.678645 3.272334 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851003 6.688497 0.000000 9 N 9.807932 12.012746 7.606754 0.000000 10 C 1.318946 1.355915 6.152871 10.864141 0.000000 11 C 2.201330 1.318749 5.760641 11.720359 2.083028 12 C 2.440485 3.587388 3.289152 9.909650 3.468228 13 C 3.197753 4.419908 2.953623 9.960083 4.223808 14 C 4.643351 5.818186 2.463189 10.008030 5.714936 15 C 5.690622 6.889103 3.133031 10.287503 6.726461 16 C 4.972341 6.463636 1.301575 8.865606 6.189597 17 C 6.464775 8.097791 2.300819 7.744352 7.717084 18 C 5.742094 7.617920 1.376355 6.843682 7.046272 19 C 8.883524 11.096259 6.464998 1.159436 9.994107 20 C 6.221877 8.289705 2.455756 5.377742 7.517191 21 C 7.231207 9.255856 3.729675 4.819526 8.484389 22 C 7.973889 10.081058 4.867855 3.501386 9.183089 23 C 7.832023 10.037397 5.070812 2.586411 9.013101 24 C 6.911429 9.155852 4.228662 3.501481 8.109235 25 C 6.047785 8.245519 2.849226 4.820530 7.316858 26 C 3.619690 4.165590 4.409660 11.309554 4.257366 27 C 3.999008 4.543962 5.166958 11.523278 4.468928 28 C 4.960895 4.962654 6.509672 12.847519 5.122883 29 C 5.548053 5.067728 7.178360 13.907610 5.570572 30 C 5.277819 4.721625 6.658252 13.739224 5.396350 31 C 4.364492 4.257581 5.336220 12.502393 4.759995 32 H 2.094568 2.144718 6.883985 10.893621 1.077452 33 H 3.224339 2.147066 6.088750 12.467112 3.140598 34 H 3.498939 5.419225 1.960036 8.142844 4.746541 35 H 5.062968 5.866215 3.314875 10.914292 6.005410 36 H 7.352471 8.954801 3.340584 7.705766 8.583159 37 H 7.627665 9.513635 4.076035 5.620159 8.860760 38 H 8.843894 10.901056 5.825759 3.483337 10.020958 39 H 7.088456 9.347107 4.861745 3.484028 8.221000 40 H 5.504624 7.690359 2.492035 5.631845 6.768123 41 H 3.953434 4.920334 4.918832 10.748148 4.542321 42 H 6.459350 5.753497 8.246827 14.915413 6.336221 43 H 6.033100 5.189912 7.413487 14.629163 6.054629 44 H 3.283959 3.899511 3.763477 10.633216 4.107163 45 H 2.619202 4.195461 2.695952 8.930476 3.815046 46 H 5.622603 7.075338 2.924525 9.531954 6.711374 47 H 6.651642 7.841266 3.442882 10.486718 7.717971 48 H 5.879056 6.795459 4.132734 11.228125 6.760454 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439672 1.547857 0.000000 14 C 4.696002 2.528858 1.560184 0.000000 15 C 5.867014 3.896916 2.550007 1.529059 0.000000 16 C 5.365622 2.892146 2.503750 1.499663 2.477767 17 C 7.054031 4.644606 4.772110 3.903873 4.682826 18 C 6.703062 4.263565 4.238175 3.656468 4.325934 19 C 10.730265 8.835597 8.880654 8.881286 9.192159 20 C 7.544519 5.242666 5.249534 4.912658 5.438152 21 C 8.531882 6.310385 6.508839 6.131034 6.724974 22 C 9.485903 7.381379 7.567717 7.321296 7.829330 23 C 9.564001 7.548397 7.584614 7.508229 7.869364 24 C 8.698009 6.686213 6.540778 6.558148 6.809262 25 C 7.652209 5.486066 5.286599 5.199990 5.509061 26 C 3.290243 2.527700 1.516850 2.516211 3.004203 27 C 4.024071 3.636014 2.525889 3.554996 3.567797 28 C 4.604465 4.771117 3.793533 4.696150 4.571906 29 C 4.615535 5.106204 4.334308 5.072640 5.081042 30 C 3.981936 4.383943 3.832050 4.406896 4.702363 31 C 3.265968 3.081813 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118609 6.635633 7.563222 33 H 1.077241 2.824276 3.703247 4.709230 5.898745 34 H 4.706205 2.636999 1.919492 2.478747 3.008497 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918516 5.584761 5.821840 4.936866 5.688509 37 H 8.708558 6.490357 6.815735 6.306901 7.008860 38 H 10.312440 8.254341 8.534776 8.253620 8.805095 39 H 9.001080 7.130126 6.869182 7.025206 7.145145 40 H 7.109376 4.978990 4.551581 4.566331 4.738001 41 H 4.533158 3.895093 2.722534 3.780231 3.653965 42 H 5.438920 6.153208 5.413662 6.115909 6.037267 43 H 4.436844 5.042086 4.676264 5.095519 5.453606 44 H 2.638812 1.086272 2.183353 2.663770 4.134486 45 H 3.272218 1.087342 2.157241 2.846675 4.213370 46 H 6.184343 4.175263 2.772264 2.157932 1.088373 47 H 6.752466 4.686072 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014918 2.496354 3.708396 1.398922 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195420 4.257280 1.426975 2.791333 24 C 5.521225 4.938420 3.753469 2.446477 2.417718 25 C 4.140598 3.761384 2.479113 3.709048 1.398310 26 C 3.835225 6.191986 5.722558 10.257513 6.734459 27 C 4.827999 7.187686 6.529851 10.533359 7.362487 28 C 6.071488 8.466746 7.874495 11.876166 8.738696 29 C 6.522990 8.911745 8.507683 12.897969 9.517533 30 C 5.829319 8.135366 7.910537 12.681635 9.046930 31 C 4.500262 6.782300 6.560242 11.425879 7.714575 32 H 7.059806 8.502775 7.734144 10.106483 8.040424 33 H 5.473846 7.181858 7.017161 11.439790 8.010353 34 H 2.469338 4.213070 3.202412 7.087680 3.801862 35 H 2.117664 4.260009 4.326820 9.773997 5.691220 36 H 3.478343 1.076110 2.207480 6.598754 2.934347 37 H 4.825426 2.718311 2.721996 4.570513 2.155850 38 H 6.851446 5.050071 4.634566 2.667642 3.396640 39 H 6.157558 5.876128 4.619406 2.667718 3.397246 40 H 3.756444 4.032827 2.677118 4.580160 2.144447 41 H 4.847726 7.102213 6.268099 9.800324 6.919769 42 H 7.580173 9.971506 9.579684 13.920248 10.585975 43 H 6.474829 8.685100 8.601757 13.554543 9.808963 44 H 3.044475 4.662488 4.599489 9.534938 5.743852 45 H 2.632103 3.930196 3.455488 7.854014 4.314679 46 H 2.745149 4.782134 4.140278 8.473118 5.014261 47 H 2.699050 4.526383 4.395803 9.382546 5.560979 48 H 3.427901 5.713545 5.374895 10.150521 6.474992 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782584 2.404133 1.382309 0.000000 26 C 8.015447 9.053651 8.998998 7.884232 6.673701 27 C 8.706305 9.618501 9.368551 8.137969 7.045775 28 C 10.083300 10.999972 10.732055 9.483124 8.411854 29 C 10.820308 11.833719 11.693548 10.504158 9.355603 30 C 10.279751 11.387023 11.407192 10.315766 9.085051 31 C 8.923808 10.050483 10.126101 9.084331 7.825443 32 H 8.968684 9.532395 9.245824 8.346798 7.705843 33 H 8.978012 10.028285 10.214225 9.379751 8.252019 34 H 5.148644 6.027107 5.843529 4.702621 3.516884 35 H 6.802564 8.064265 8.377793 7.511423 6.139607 36 H 2.909706 4.235063 5.267347 5.289231 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079646 41 H 8.285904 9.086458 8.704404 7.417405 6.422619 42 H 11.894855 12.899599 12.733655 11.524856 10.396030 43 H 10.990789 12.148266 12.253177 11.211697 9.951149 44 H 6.708177 7.877771 8.206294 7.444890 6.197082 45 H 5.311080 6.356373 6.567967 5.796152 4.630427 46 H 6.362436 7.338263 7.212617 6.061933 4.842214 47 H 6.749063 7.894662 8.045029 7.085721 5.785117 48 H 7.780558 8.868235 8.852740 7.736841 6.467296 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382125 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390020 2.373280 2.710990 2.385988 1.380418 32 H 5.137087 5.135987 5.710406 6.256590 6.252279 33 H 3.395695 4.310147 4.740051 4.451078 3.559748 34 H 3.181703 3.591623 4.973266 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950069 4.039188 36 H 7.234978 8.256374 9.528710 9.938646 9.113841 37 H 8.326495 9.154220 10.513606 11.136039 10.473303 38 H 10.034396 10.646074 12.028460 12.830159 12.335330 39 H 8.099950 8.171412 9.468220 10.583367 10.535027 40 H 5.844633 6.096416 7.444623 8.443648 8.269300 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237497 4.263853 45 H 3.443715 4.433324 5.668796 6.124718 5.451709 46 H 3.360037 3.611560 4.716421 5.485151 5.324310 47 H 3.995879 4.610888 5.522436 5.912921 5.448105 48 H 2.664136 3.038785 3.795159 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715373 0.000000 33 H 2.933296 4.152841 0.000000 34 H 4.416138 5.390216 5.247612 0.000000 35 H 2.804533 7.004052 4.398967 3.488096 0.000000 36 H 7.763954 9.350362 8.015669 5.249484 5.199869 37 H 9.099254 9.418173 9.050867 5.696343 6.829038 38 H 10.984232 10.354274 10.832761 7.057203 8.936681 39 H 9.376381 8.350304 9.752077 4.963143 8.037908 40 H 7.066452 7.169604 7.723984 2.689718 5.584946 41 H 3.358345 5.063897 5.009613 3.154519 4.414016 42 H 3.376744 6.939918 5.224873 6.904384 5.947381 43 H 2.129402 6.930817 3.786224 6.532395 4.530779 44 H 2.972312 5.153517 2.540632 3.533875 2.451021 45 H 4.130949 4.682956 3.704669 2.395957 3.255698 46 H 4.353307 7.438568 6.392990 2.552166 3.054041 47 H 4.500933 8.579352 6.691786 3.836284 2.508405 48 H 3.199534 7.594363 5.775832 3.651997 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263269 0.000000 38 H 4.685982 2.449229 0.000000 39 H 6.304236 4.943563 4.291631 0.000000 40 H 4.769039 4.285874 4.942336 2.465910 0.000000 41 H 8.175469 8.844561 10.137725 7.346892 5.421245 42 H 10.993854 12.214033 13.900816 11.565342 9.465160 43 H 9.610834 11.099804 13.062908 11.484694 9.181637 44 H 5.522444 6.720116 8.685367 7.982219 5.776319 45 H 4.826750 5.504234 7.207150 6.317604 4.271369 46 H 5.799756 6.801710 8.358203 6.287679 3.971335 47 H 5.429564 6.936191 8.818139 7.500539 5.134005 48 H 6.718139 8.072198 9.856840 7.990680 5.625385 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246961 4.715955 0.000000 45 H 4.478447 7.181600 6.118473 1.767023 0.000000 46 H 3.371163 6.436788 6.187901 4.651742 4.332318 47 H 4.719869 6.816330 6.074718 4.766471 4.906622 48 H 3.315581 5.103890 4.705188 4.427659 4.777179 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768964 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704167 0.0657470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841558761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443027960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000004 -0.000026 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 0.000005839 0.000002307 2 9 0.000003006 0.000004446 0.000002023 3 9 -0.000002915 -0.000002553 -0.000001338 4 8 -0.000001263 -0.000001373 -0.000000556 5 7 0.000004898 -0.000001378 -0.000000084 6 7 0.000004723 -0.000003788 -0.000000802 7 7 0.000007509 -0.000003293 -0.000000558 8 7 -0.000001436 0.000001381 0.000000242 9 7 -0.000003764 -0.000007602 -0.000003460 10 6 0.000006461 -0.000004909 -0.000001120 11 6 0.000006688 -0.000000768 0.000000541 12 6 0.000003263 0.000000592 0.000000605 13 6 0.000000380 0.000000833 0.000000297 14 6 -0.000001221 0.000003195 0.000001220 15 6 -0.000004188 0.000003492 0.000000877 16 6 -0.000001097 0.000003361 0.000001032 17 6 -0.000000282 0.000004317 0.000001731 18 6 -0.000001206 0.000001674 0.000000587 19 6 -0.000003026 -0.000006150 -0.000002522 20 6 -0.000001654 -0.000000211 -0.000000200 21 6 -0.000000859 0.000000042 -0.000000068 22 6 -0.000001486 -0.000001792 -0.000000863 23 6 -0.000002823 -0.000004000 -0.000001939 24 6 -0.000003536 -0.000004307 -0.000002265 25 6 -0.000002933 -0.000002439 -0.000001300 26 6 0.000000089 0.000000887 0.000000240 27 6 -0.000001444 -0.000000885 -0.000000442 28 6 -0.000001356 -0.000000909 -0.000000543 29 6 -0.000000170 0.000001053 0.000000377 30 6 0.000001319 0.000002774 0.000001308 31 6 0.000001562 0.000002492 0.000001200 32 1 0.000006814 -0.000006925 -0.000001917 33 1 0.000007091 0.000000828 0.000001163 34 1 -0.000001345 -0.000001193 -0.000000707 35 1 -0.000000082 0.000004861 0.000001926 36 1 0.000000180 0.000005036 0.000002022 37 1 0.000000222 0.000001733 0.000000680 38 1 -0.000000739 -0.000001669 -0.000000729 39 1 -0.000004536 -0.000006035 -0.000002870 40 1 -0.000003634 -0.000002605 -0.000001443 41 1 -0.000002411 -0.000002365 -0.000001196 42 1 -0.000000241 0.000001006 0.000000336 43 1 0.000002444 0.000004243 0.000001925 44 1 0.000004284 0.000002394 0.000001468 45 1 0.000003269 0.000000101 0.000000393 46 1 -0.000005261 0.000001801 0.000000087 47 1 -0.000005175 0.000005197 0.000001431 48 1 -0.000004401 0.000003565 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007602 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000058 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= 1.48D-10 DEPred=-5.13D-11 R=-2.89D+00 Trust test=-2.89D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.58534138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54664 0.45336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 0.00000 0.00000 2.53697 R9 2.72600 -0.00000 -0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92503 0.00000 -0.00000 0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58399 0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 -0.00000 -0.00000 0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A8 1.95799 0.00000 -0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 -0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 0.00000 2.12126 A11 2.15045 0.00000 -0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 0.00000 1.92734 A13 2.13900 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 0.00000 1.87789 A17 1.88573 -0.00000 -0.00000 0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 0.00000 1.89837 A21 1.91348 0.00000 -0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90080 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 -0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 -0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 -0.00000 -0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 -0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24849 0.00000 -0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 -0.00000 0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 0.00000 2.11557 A49 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 -0.00000 0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 -0.00000 0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 0.00000 2.09453 A60 2.08969 -0.00000 -0.00000 0.00000 -0.00000 2.08969 A61 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 -0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A66 2.10375 0.00000 -0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 -0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.859970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103402 6.707355 2 9 0 -1.696996 11.031348 3.033324 3 9 0 2.321671 9.168295 -0.073683 4 8 0 1.177103 8.315076 4.493227 5 7 0 1.079510 11.286944 4.980477 6 7 0 2.365785 11.070335 5.323351 7 7 0 2.157538 13.025844 4.211449 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577547 4.015335 12.028172 10 6 0 2.968093 12.140436 4.841972 11 6 0 0.976255 12.449063 4.316293 12 6 0 0.046942 10.313916 5.241101 13 6 0 0.063434 9.133609 4.239869 14 6 0 -1.258356 8.319588 4.396130 15 6 0 -1.263090 7.089971 3.487262 16 6 0 -1.428190 7.895642 5.824562 17 6 0 -2.170590 7.374859 8.072479 18 6 0 -0.877310 7.027772 7.795507 19 6 0 2.820987 4.525319 11.312753 20 6 0 0.069020 6.385150 8.712403 21 6 0 -0.209792 6.269721 10.078391 22 6 0 0.686040 5.658894 10.933818 23 6 0 1.889907 5.153190 10.432339 24 6 0 2.181799 5.265572 9.070273 25 6 0 1.276022 5.876144 8.223191 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221567 9.170868 1.995442 28 6 0 1.318245 9.627100 0.694054 29 6 0 0.425102 10.532920 0.153630 30 6 0 -0.603146 11.000371 0.960314 31 6 0 -0.697120 10.542556 2.259209 32 1 0 4.028953 12.289675 4.956886 33 1 0 0.036018 12.825311 3.949087 34 1 0 0.990441 7.853033 5.328554 35 1 0 -2.085187 8.975609 4.125583 36 1 0 -2.727387 7.232313 8.982244 37 1 0 -1.128351 6.670695 10.482278 38 1 0 0.463840 5.576368 11.987636 39 1 0 3.111382 4.873696 8.683870 40 1 0 1.495478 5.957898 7.169249 41 1 0 1.937457 8.463522 2.382125 42 1 0 0.535742 10.864245 -0.867925 43 1 0 -1.327369 11.713825 0.596300 44 1 0 -0.907520 10.831619 5.209941 45 1 0 0.199423 9.921294 6.243553 46 1 0 -0.412949 6.452165 3.721824 47 1 0 -2.178846 6.518884 3.627761 48 1 0 -1.198193 7.387810 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850266 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382844 3.400841 5.619268 3.013127 0.000000 6 N 6.202825 4.663897 5.722559 3.113442 1.348698 7 N 7.487719 4.497046 5.768013 4.819957 2.185708 8 N 2.551088 5.225523 7.390172 2.792944 4.523878 9 N 9.328286 12.567917 13.213066 9.001405 10.430076 10 C 7.365015 5.124874 5.780583 4.238237 2.077108 11 C 6.296682 3.286669 5.643179 4.142643 1.342506 12 C 3.966942 2.903499 5.893536 2.414941 1.442534 13 C 3.993462 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752911 3.991089 5.463540 2.909877 5.033095 16 C 1.731085 4.206652 7.104252 2.955660 4.301392 17 C 1.711817 6.243980 9.474005 4.990200 5.952146 18 C 2.538354 6.275261 8.760107 4.096684 5.467549 19 C 8.171469 11.458164 12.306805 7.973114 9.426030 20 C 3.975386 7.547046 9.487657 4.770106 6.243072 21 C 4.688070 8.632372 10.857009 6.107456 7.267982 22 C 6.059507 9.846823 11.668602 6.984100 8.201953 23 C 6.748947 10.107623 11.255398 6.765993 8.246362 24 C 6.284006 9.205106 9.942974 5.590906 7.361956 25 C 4.971932 7.896181 8.987199 4.457668 6.311146 26 C 5.204327 2.363644 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640699 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929022 30 C 6.834386 2.344108 3.602805 4.781377 4.367512 31 C 5.531730 1.355701 4.055130 3.669497 3.334040 32 H 8.284731 6.170087 6.161530 4.913804 3.115324 33 H 6.208100 2.657116 5.897512 4.684056 2.125844 34 H 4.137667 4.753114 5.717189 0.972676 3.452657 35 H 2.845103 2.360040 6.090268 3.348731 4.011037 36 H 2.442263 7.133304 10.547551 6.047205 6.851762 37 H 4.410327 8.650177 11.382836 6.624789 7.513602 38 H 6.752839 10.705406 12.721199 8.010957 9.060354 39 H 7.106810 9.641881 9.785804 5.757259 7.679413 40 H 4.915329 7.282697 7.965508 3.580328 5.776027 41 H 6.501105 4.497448 2.583663 2.248761 3.931821 42 H 8.765271 4.498088 2.587781 5.970893 5.888817 43 H 7.270612 2.557633 4.499343 5.745425 5.019591 44 H 3.696774 2.323967 6.411786 3.345492 2.051405 45 H 3.625325 3.890269 6.706595 2.568936 2.057891 46 H 4.223601 4.805385 5.409379 2.567833 5.214089 47 H 3.538156 4.576885 6.401150 3.903553 5.931368 48 H 4.648454 3.724713 4.678645 3.272333 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851010 6.688504 0.000000 9 N 9.807956 12.012779 7.606753 0.000000 10 C 1.318946 1.355915 6.152878 10.864169 0.000000 11 C 2.201330 1.318749 5.760650 11.720391 2.083028 12 C 2.440485 3.587388 3.289162 9.909673 3.468228 13 C 3.197759 4.419906 2.953627 9.960089 4.223811 14 C 4.643355 5.818185 2.463187 10.008027 5.714938 15 C 5.690628 6.889102 3.133021 10.287482 6.726466 16 C 4.972337 6.463633 1.301575 8.865605 6.189593 17 C 6.464747 8.097770 2.300819 7.744351 7.717057 18 C 5.742085 7.617916 1.376355 6.843681 7.046264 19 C 8.883545 11.096288 6.464997 1.159436 9.994131 20 C 6.221877 8.289711 2.455755 5.377742 7.517192 21 C 7.231175 9.255834 3.729673 4.819526 8.484358 22 C 7.973868 10.081046 4.867853 3.501386 9.183068 23 C 7.832038 10.037419 5.070811 2.586411 9.013119 24 C 6.911479 9.155904 4.228662 3.501481 8.109287 25 C 6.047832 8.245565 2.849226 4.820530 7.316905 26 C 3.619703 4.165590 4.409662 11.309557 4.257375 27 C 3.999024 4.543960 5.166957 11.523274 4.468940 28 C 4.960914 4.962655 6.509671 12.847513 5.122898 29 C 5.548071 5.067731 7.178360 13.907608 5.570589 30 C 5.277835 4.721630 6.658254 13.739228 5.396365 31 C 4.364505 4.257585 5.336223 12.502400 4.760007 32 H 2.094568 2.144718 6.883990 10.893648 1.077452 33 H 3.224338 2.147066 6.088758 12.467146 3.140598 34 H 3.498947 5.419226 1.960036 8.142844 4.746546 35 H 5.062971 5.866216 3.314875 10.914292 6.005413 36 H 7.352436 8.954774 3.340584 7.705765 8.583124 37 H 7.627604 9.513584 4.076032 5.620160 8.860698 38 H 8.843854 10.901027 5.825756 3.483337 10.020918 39 H 7.088536 9.347186 4.861746 3.484027 8.221085 40 H 5.504706 7.690434 2.492036 5.631846 6.768205 41 H 3.953448 4.920330 4.918829 10.748139 4.542330 42 H 6.459368 5.753501 8.246826 14.915410 6.336239 43 H 6.033115 5.189920 7.413489 14.629170 6.054644 44 H 3.283958 3.899512 3.763489 10.633242 4.107162 45 H 2.619197 4.195461 2.695964 8.930503 3.815044 46 H 5.622610 7.075337 2.924511 9.531926 6.711379 47 H 6.651647 7.841266 3.442870 10.486692 7.717975 48 H 5.879065 6.795458 4.132724 11.228103 6.760461 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892143 2.503748 1.499663 2.477767 17 C 7.054014 4.644589 4.772103 3.903873 4.682834 18 C 6.703061 4.263564 4.238173 3.656466 4.325930 19 C 10.730294 8.835617 8.880659 8.881282 9.192139 20 C 7.544528 5.242673 5.249535 4.912656 5.438142 21 C 8.531867 6.310373 6.508828 6.131030 6.724971 22 C 9.485898 7.381375 7.567710 7.321293 7.829322 23 C 9.564024 7.548415 7.584617 7.508225 7.869346 24 C 8.698057 6.686250 6.540793 6.558146 6.809236 25 C 7.652253 5.486102 5.286615 5.199988 5.509036 26 C 3.290239 2.527701 1.516850 2.516212 3.004203 27 C 4.024064 3.636015 2.525889 3.554996 3.567797 28 C 4.604459 4.771118 3.793533 4.696151 4.571906 29 C 4.615532 5.106205 4.334308 5.072640 5.081042 30 C 3.981935 4.383945 3.832051 4.406896 4.702363 31 C 3.265967 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635636 7.563229 33 H 1.077241 2.824275 3.703238 4.709224 5.898736 34 H 4.706205 2.637003 1.919493 2.478745 3.008492 35 H 4.633970 2.753438 2.157452 1.089591 2.153816 36 H 7.918494 5.584741 5.821832 4.936867 5.688519 37 H 8.708517 6.490324 6.815714 6.306896 7.008865 38 H 10.312421 8.254326 8.534763 8.253616 8.805092 39 H 9.001150 7.130179 6.869206 7.025204 7.145112 40 H 7.109443 4.979047 4.551611 4.566330 4.737966 41 H 4.533150 3.895093 2.722534 3.780232 3.653966 42 H 5.438917 6.153210 5.413662 6.115909 6.037267 43 H 4.436845 5.042088 4.676264 5.095519 5.453606 44 H 2.638814 1.086272 2.183353 2.663770 4.134486 45 H 3.272219 1.087342 2.157241 2.846673 4.213368 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722556 10.257515 6.734458 27 C 4.827999 7.187681 6.529847 10.533354 7.362483 28 C 6.071488 8.466742 7.874491 11.876160 8.738692 29 C 6.522990 8.911742 8.507681 12.897967 9.517531 30 C 5.829318 8.135362 7.910536 12.681639 9.046931 31 C 4.500262 6.782295 6.560241 11.425885 7.714577 32 H 7.059802 8.502745 7.734133 10.106505 8.040422 33 H 5.473843 7.181846 7.017163 11.439820 8.010365 34 H 2.469335 4.213062 3.202407 7.087680 3.801859 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800315 6.919762 42 H 7.580172 9.971503 9.579682 13.920246 10.585972 43 H 6.474829 8.685096 8.601757 13.554550 9.808965 44 H 3.044473 4.662474 4.599491 9.534962 5.743862 45 H 2.632099 3.930173 3.455486 7.854039 4.314688 46 H 2.745149 4.782140 4.140271 8.473091 5.014246 47 H 2.699051 4.526398 4.395801 9.382522 5.560968 48 H 3.427902 5.713553 5.374892 10.150500 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.998999 7.884243 6.673712 27 C 8.706292 9.618489 9.368546 8.137974 7.045781 28 C 10.083288 10.999960 10.732049 9.483127 8.411858 29 C 10.820298 11.833709 11.693546 10.504164 9.355610 30 C 10.279743 11.387017 11.407195 10.315777 9.085062 31 C 8.923800 10.050479 10.126106 9.084344 7.825456 32 H 8.968647 9.532368 9.245839 8.346853 7.705891 33 H 8.978004 10.028286 10.214250 9.379796 8.252060 34 H 5.148630 6.027096 5.843527 4.702631 3.516897 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909710 4.235065 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285889 9.086443 8.704396 7.417406 6.422622 42 H 11.894844 12.899590 12.733652 11.524861 10.396035 43 H 10.990782 12.148262 12.253181 11.211709 9.951162 44 H 6.708170 7.877772 8.206315 7.444926 6.197117 45 H 5.311066 6.356369 6.567989 5.796197 4.630471 46 H 6.362429 7.338250 7.212592 6.061899 4.842182 47 H 6.749066 7.894658 8.045008 7.085686 5.785084 48 H 7.780553 8.868226 8.852721 7.736815 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390020 2.373280 2.710990 2.385988 1.380418 32 H 5.137099 5.136003 5.710428 6.256613 6.252298 33 H 3.395680 4.310129 4.740032 4.451060 3.559733 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876801 4.950069 4.039188 36 H 7.234972 8.256369 9.528706 9.938643 9.113837 37 H 8.326476 9.154199 10.513586 11.136021 10.473286 38 H 10.034382 10.646057 12.028443 12.830145 12.335319 39 H 8.099969 8.171424 9.468229 10.583380 10.535046 40 H 5.844656 6.096433 7.444637 8.443664 8.269319 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360039 3.611563 4.716423 5.485153 5.324311 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038784 3.795159 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715387 0.000000 33 H 2.933283 4.152841 0.000000 34 H 4.416138 5.390221 5.247609 0.000000 35 H 2.804533 7.004057 4.398963 3.488095 0.000000 36 H 7.763948 9.350324 8.015654 5.249475 5.199871 37 H 9.099237 9.418104 9.050836 5.696321 6.829036 38 H 10.984222 10.354225 10.832751 7.057187 8.936680 39 H 9.376403 8.350395 9.752140 4.963163 8.037911 40 H 7.066475 7.169690 7.724043 2.689751 5.584948 41 H 3.358345 5.063912 5.009595 3.154518 4.414016 42 H 3.376744 6.939943 5.224855 6.904383 5.947381 43 H 2.129402 6.930836 3.786212 6.532395 4.530779 44 H 2.972312 5.153517 2.540635 3.533879 2.451021 45 H 4.130950 4.682953 3.704672 2.395962 3.255696 46 H 4.353308 7.438575 6.392981 2.552159 3.054041 47 H 4.500932 8.579357 6.691779 3.836279 2.508405 48 H 3.199533 7.594372 5.775821 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844540 10.137705 7.346901 5.421260 42 H 10.993852 12.214015 13.900801 11.565354 9.465174 43 H 9.610830 11.099789 13.062899 11.484715 9.181657 44 H 5.522426 6.720088 8.685358 7.982269 5.776370 45 H 4.826724 5.504195 7.207134 6.317666 4.271438 46 H 5.799764 6.801712 8.358195 6.287637 3.971289 47 H 5.429582 6.936208 8.818142 7.500493 5.133956 48 H 6.718149 8.072201 9.856835 7.990648 5.625353 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436790 6.187902 4.651742 4.332317 47 H 4.719870 6.816330 6.074717 4.766471 4.906620 48 H 3.315580 5.103890 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704165 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840892428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442361628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2713 389. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000277 0.000005841 0.000002300 2 9 0.000003016 0.000004385 0.000002032 3 9 -0.000002867 -0.000002586 -0.000001375 4 8 -0.000001147 -0.000001383 -0.000000656 5 7 0.000004899 -0.000001274 0.000000042 6 7 0.000004646 -0.000003842 -0.000000988 7 7 0.000007640 -0.000003170 -0.000000361 8 7 -0.000001460 0.000001394 0.000000132 9 7 -0.000003667 -0.000007630 -0.000003376 10 6 0.000006509 -0.000004873 -0.000001183 11 6 0.000006615 -0.000001070 0.000000432 12 6 0.000003281 0.000000634 0.000000603 13 6 0.000000225 0.000000800 0.000000251 14 6 -0.000001190 0.000003275 0.000001221 15 6 -0.000004207 0.000003498 0.000000890 16 6 -0.000001043 0.000003340 0.000001093 17 6 -0.000000390 0.000004251 0.000001605 18 6 -0.000001170 0.000001771 0.000000726 19 6 -0.000003485 -0.000005875 -0.000002941 20 6 -0.000001620 -0.000000225 -0.000000243 21 6 -0.000000860 -0.000000013 0.000000045 22 6 -0.000001201 -0.000001959 -0.000000964 23 6 -0.000002654 -0.000004092 -0.000001844 24 6 -0.000003532 -0.000004331 -0.000001863 25 6 -0.000002862 -0.000002445 -0.000001296 26 6 0.000000134 0.000000873 0.000000284 27 6 -0.000001448 -0.000000899 -0.000000421 28 6 -0.000001395 -0.000000889 -0.000000447 29 6 -0.000000151 0.000001030 0.000000324 30 6 0.000001301 0.000002793 0.000001325 31 6 0.000001526 0.000002588 0.000001280 32 1 0.000006809 -0.000006928 -0.000001932 33 1 0.000007092 0.000000899 0.000001179 34 1 -0.000001353 -0.000001222 -0.000000644 35 1 -0.000000097 0.000004869 0.000001916 36 1 0.000000170 0.000005046 0.000002016 37 1 0.000000187 0.000001688 0.000000671 38 1 -0.000000775 -0.000001675 -0.000000780 39 1 -0.000004581 -0.000005963 -0.000002880 40 1 -0.000003621 -0.000002562 -0.000001471 41 1 -0.000002410 -0.000002377 -0.000001222 42 1 -0.000000245 0.000001010 0.000000332 43 1 0.000002458 0.000004241 0.000001926 44 1 0.000004239 0.000002414 0.000001440 45 1 0.000003245 0.000000091 0.000000398 46 1 -0.000005247 0.000001799 0.000000093 47 1 -0.000005181 0.000005186 0.000001427 48 1 -0.000004412 0.000003571 0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007640 RMS 0.000002881 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 0.000000045 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= -1.49D-10 DEPred=-2.86D-11 R= 5.22D+00 Trust test= 5.22D+00 RLast= 7.99D-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 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.50453807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23486 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.174783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902706 8.103378 6.707346 2 9 0 -1.696987 11.031360 3.033337 3 9 0 2.321654 9.168289 -0.073694 4 8 0 1.177098 8.315063 4.493218 5 7 0 1.079526 11.286933 4.980474 6 7 0 2.365804 11.070311 5.323331 7 7 0 2.157556 13.025832 4.211448 8 7 0 -0.480711 7.326364 6.511801 9 7 0 3.577554 4.015371 12.028187 10 6 0 2.968113 12.140413 4.841953 11 6 0 0.976270 12.449057 4.316301 12 6 0 0.046955 10.313909 5.241103 13 6 0 0.063435 9.133604 4.239868 14 6 0 -1.258359 8.319592 4.396131 15 6 0 -1.263105 7.089978 3.487258 16 6 0 -1.428193 7.895640 5.824561 17 6 0 -2.170601 7.374835 8.072471 18 6 0 -0.877316 7.027765 7.795505 19 6 0 2.820992 4.525347 11.312765 20 6 0 0.069017 6.385151 8.712404 21 6 0 -0.209814 6.269688 10.078386 22 6 0 0.686021 5.658870 10.933816 23 6 0 1.889909 5.153208 10.432348 24 6 0 2.181821 5.265624 9.070288 25 6 0 1.276041 5.876186 8.223203 26 6 0 0.193138 9.629452 2.812231 27 6 0 1.221558 9.170863 1.995435 28 6 0 1.318234 9.627099 0.694049 29 6 0 0.425095 10.532927 0.153632 30 6 0 -0.603146 11.000383 0.960322 31 6 0 -0.697118 10.542563 2.259216 32 1 0 4.028975 12.289644 4.956855 33 1 0 0.036032 12.825316 3.949111 34 1 0 0.990440 7.853024 5.328548 35 1 0 -2.085188 8.975618 4.125589 36 1 0 -2.727403 7.232280 8.982231 37 1 0 -1.128392 6.670627 10.482265 38 1 0 0.463804 5.576317 11.987629 39 1 0 3.111421 4.873780 8.683894 40 1 0 1.495513 5.957965 7.169267 41 1 0 1.937444 8.463510 2.382113 42 1 0 0.535733 10.864255 -0.867923 43 1 0 -1.327365 11.713843 0.596314 44 1 0 -0.907505 10.831617 5.209950 45 1 0 0.199439 9.921283 6.243553 46 1 0 -0.412967 6.452166 3.721815 47 1 0 -2.178864 6.518895 3.627759 48 1 0 -1.198211 7.387820 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850276 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646717 4.215435 4.784839 0.000000 5 N 5.382868 3.400836 5.619266 3.013129 0.000000 6 N 6.202853 4.663889 5.722544 3.113439 1.348698 7 N 7.487744 4.497040 5.768015 4.819962 2.185708 8 N 2.551088 5.225517 7.390174 2.792944 4.523870 9 N 9.328286 12.567904 13.213076 9.001406 10.430053 10 C 7.365043 5.124866 5.780572 4.238237 2.077108 11 C 6.296704 3.286665 5.643186 4.142649 1.342506 12 C 3.966965 2.903498 5.893536 2.414941 1.442534 13 C 3.993471 2.855920 4.869042 1.405149 2.493544 14 C 2.844704 3.066478 5.789310 2.437396 3.822601 15 C 3.752897 3.991089 5.463539 2.909877 5.033095 16 C 1.731084 4.206652 7.104252 2.955661 4.301395 17 C 1.711817 6.243985 9.474008 4.990208 5.952165 18 C 2.538354 6.275259 8.760111 4.096688 5.467553 19 C 8.171469 11.458153 12.306815 7.973115 9.426009 20 C 3.975387 7.547041 9.487663 4.770109 6.243068 21 C 4.688070 8.632376 10.857023 6.107470 7.268001 22 C 6.059507 9.846824 11.668616 6.984112 8.201964 23 C 6.748948 10.107614 11.255407 6.765995 8.246346 24 C 6.284008 9.205088 9.942975 5.590896 7.361915 25 C 4.971934 7.896165 8.987199 4.457656 6.311108 26 C 5.204332 2.363643 3.615496 2.349790 2.869531 27 C 6.352258 3.613391 2.343398 2.640698 3.661746 28 C 7.503186 4.066421 1.344167 4.021821 4.602768 29 C 7.741327 3.611699 2.347519 4.931170 4.929018 30 C 6.834391 2.344108 3.602805 4.781377 4.367507 31 C 5.531736 1.355701 4.055130 3.669497 3.334036 32 H 8.284760 6.170077 6.161512 4.913802 3.115324 33 H 6.208119 2.657118 5.897530 4.684065 2.125844 34 H 4.137674 4.753112 5.717190 0.972675 3.452654 35 H 2.845103 2.360040 6.090267 3.348730 4.011037 36 H 2.442262 7.133310 10.547553 6.047213 6.851786 37 H 4.410326 8.650192 11.382855 6.624812 7.513646 38 H 6.752837 10.705412 12.721217 8.010974 9.060378 39 H 7.106812 9.641855 9.785800 5.757239 7.679352 40 H 4.915333 7.282672 7.965499 3.580298 5.775963 41 H 6.501107 4.497448 2.583663 2.248761 3.931822 42 H 8.765273 4.498088 2.587781 5.970892 5.888813 43 H 7.270617 2.557633 4.499344 5.745425 5.019586 44 H 3.696797 2.323967 6.411787 3.345492 2.051405 45 H 3.625353 3.890269 6.706594 2.568936 2.057892 46 H 4.223589 4.805385 5.409377 2.567831 5.214089 47 H 3.538134 4.576885 6.401149 3.903552 5.931368 48 H 4.648441 3.724713 4.678644 3.272333 5.180108 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851005 6.688498 0.000000 9 N 9.807937 12.012752 7.606754 0.000000 10 C 1.318946 1.355915 6.152873 10.864147 0.000000 11 C 2.201330 1.318749 5.760642 11.720364 2.083028 12 C 2.440485 3.587388 3.289153 9.909653 3.468228 13 C 3.197754 4.419908 2.953624 9.960084 4.223809 14 C 4.643352 5.818185 2.463188 10.008030 5.714937 15 C 5.690624 6.889102 3.133030 10.287500 6.726462 16 C 4.972342 6.463636 1.301575 8.865606 6.189598 17 C 6.464773 8.097790 2.300819 7.744352 7.717082 18 C 5.742095 7.617920 1.376355 6.843682 7.046273 19 C 8.883528 11.096265 6.464998 1.159436 9.994112 20 C 6.221879 8.289707 2.455756 5.377742 7.517193 21 C 7.231206 9.255857 3.729676 4.819526 8.484389 22 C 7.973890 10.081060 4.867856 3.501386 9.183090 23 C 7.832027 10.037402 5.070812 2.586411 9.013106 24 C 6.911435 9.155858 4.228662 3.501481 8.109242 25 C 6.047791 8.245524 2.849226 4.820530 7.316864 26 C 3.619693 4.165590 4.409660 11.309555 4.257368 27 C 3.999012 4.543962 5.166958 11.523278 4.468931 28 C 4.960899 4.962655 6.509672 12.847518 5.122886 29 C 5.548056 5.067728 7.178359 13.907610 5.570575 30 C 5.277821 4.721625 6.658252 13.739224 5.396352 31 C 4.364494 4.257580 5.336220 12.502394 4.759996 32 H 2.094568 2.144718 6.883987 10.893627 1.077452 33 H 3.224338 2.147065 6.088750 12.467116 3.140598 34 H 3.498941 5.419226 1.960037 8.142844 4.746543 35 H 5.062969 5.866215 3.314874 10.914292 6.005410 36 H 7.352468 8.954799 3.340584 7.705766 8.583156 37 H 7.627662 9.513633 4.076036 5.620159 8.860757 38 H 8.843893 10.901057 5.825759 3.483337 10.020958 39 H 7.088464 9.347116 4.861746 3.484027 8.221010 40 H 5.504632 7.690366 2.492035 5.631845 6.768131 41 H 3.953437 4.920335 4.918831 10.748147 4.542324 42 H 6.459353 5.753497 8.246827 14.915413 6.336224 43 H 6.033102 5.189912 7.413486 14.629164 6.054630 44 H 3.283958 3.899511 3.763478 10.633218 4.107162 45 H 2.619200 4.195461 2.695953 8.930479 3.815046 46 H 5.622605 7.075338 2.924523 9.531949 6.711376 47 H 6.651643 7.841266 3.442880 10.486714 7.717972 48 H 5.879058 6.795458 4.132732 11.228121 6.760455 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696001 2.528858 1.560184 0.000000 15 C 5.867013 3.896916 2.550007 1.529059 0.000000 16 C 5.365622 2.892146 2.503749 1.499663 2.477767 17 C 7.054030 4.644605 4.772110 3.903873 4.682827 18 C 6.703063 4.263565 4.238175 3.656467 4.325933 19 C 10.730270 8.835599 8.880655 8.881285 9.192156 20 C 7.544521 5.242667 5.249535 4.912657 5.438150 21 C 8.531883 6.310385 6.508839 6.131034 6.724973 22 C 9.485905 7.381380 7.567717 7.321296 7.829328 23 C 9.564004 7.548400 7.584614 7.508228 7.869361 24 C 8.698015 6.686217 6.540780 6.558148 6.809259 25 C 7.652214 5.486069 5.286601 5.199990 5.509058 26 C 3.290243 2.527700 1.516850 2.516211 3.004203 27 C 4.024070 3.636015 2.525889 3.554995 3.567796 28 C 4.604465 4.771117 3.793533 4.696150 4.571905 29 C 4.615535 5.106204 4.334308 5.072640 5.081042 30 C 3.981935 4.383944 3.832050 4.406896 4.702363 31 C 3.265968 3.081814 2.546877 3.134167 3.707934 32 H 3.123257 4.454303 5.118610 6.635634 7.563224 33 H 1.077240 2.824275 3.703245 4.709228 5.898743 34 H 4.706205 2.636999 1.919492 2.478747 3.008497 35 H 4.633970 2.753439 2.157452 1.089591 2.153816 36 H 7.918514 5.584759 5.821840 4.936866 5.688510 37 H 8.708557 6.490356 6.815734 6.306901 7.008860 38 H 10.312441 8.254341 8.534775 8.253620 8.805094 39 H 9.001087 7.130131 6.869184 7.025205 7.145140 40 H 7.109381 4.978994 4.551583 4.566330 4.737996 41 H 4.533158 3.895093 2.722534 3.780231 3.653964 42 H 5.438920 6.153209 5.413662 6.115909 6.037267 43 H 4.436844 5.042086 4.676263 5.095519 5.453606 44 H 2.638813 1.086271 2.183353 2.663770 4.134486 45 H 3.272218 1.087342 2.157241 2.846675 4.213370 46 H 6.184343 4.175263 2.772264 2.157932 1.088373 47 H 6.752465 4.686072 3.498469 2.163384 1.088343 48 H 5.818625 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715882 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714149 3.014919 2.496354 3.708396 1.398923 22 C 5.964690 4.392280 3.763893 2.446749 2.417198 23 C 6.305746 5.195421 4.257280 1.426975 2.791333 24 C 5.521226 4.938420 3.753469 2.446477 2.417718 25 C 4.140599 3.761384 2.479113 3.709048 1.398310 26 C 3.835225 6.191986 5.722558 10.257513 6.734459 27 C 4.827999 7.187685 6.529850 10.533358 7.362487 28 C 6.071488 8.466745 7.874494 11.876165 8.738696 29 C 6.522990 8.911745 8.507683 12.897969 9.517533 30 C 5.829318 8.135365 7.910536 12.681635 9.046930 31 C 4.500262 6.782299 6.560242 11.425880 7.714576 32 H 7.059806 8.502773 7.734144 10.106489 8.040426 33 H 5.473844 7.181857 7.017161 11.439794 8.010355 34 H 2.469338 4.213070 3.202412 7.087680 3.801862 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076110 2.207480 6.598754 2.934348 37 H 4.825427 2.718312 2.721996 4.570513 2.155850 38 H 6.851447 5.050072 4.634566 2.667642 3.396640 39 H 6.157558 5.876128 4.619406 2.667718 3.397246 40 H 3.756444 4.032827 2.677118 4.580160 2.144447 41 H 4.847725 7.102213 6.268098 9.800323 6.919768 42 H 7.580172 9.971506 9.579684 13.920248 10.585975 43 H 6.474829 8.685100 8.601757 13.554544 9.808964 44 H 3.044474 4.662486 4.599489 9.534940 5.743852 45 H 2.632104 3.930195 3.455489 7.854016 4.314680 46 H 2.745149 4.782134 4.140276 8.473113 5.014258 47 H 2.699050 4.526385 4.395803 9.382542 5.560977 48 H 3.427901 5.713546 5.374894 10.150518 6.474991 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397517 0.000000 25 C 2.409214 2.782584 2.404133 1.382309 0.000000 26 C 8.015447 9.053651 8.998998 7.884233 6.673702 27 C 8.706304 9.618500 9.368550 8.137969 7.045775 28 C 10.083300 10.999972 10.732054 9.483124 8.411854 29 C 10.820308 11.833718 11.693548 10.504158 9.355604 30 C 10.279751 11.387023 11.407193 10.315767 9.085052 31 C 8.923808 10.050483 10.126102 9.084332 7.825443 32 H 8.968683 9.532396 9.245828 8.346806 7.705849 33 H 8.978013 10.028287 10.214229 9.379756 8.252023 34 H 5.148643 6.027107 5.843529 4.702622 3.516885 35 H 6.802564 8.064265 8.377793 7.511423 6.139607 36 H 2.909706 4.235063 5.267347 5.289231 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285903 9.086457 8.704404 7.417404 6.422619 42 H 11.894854 12.899599 12.733655 11.524856 10.396030 43 H 10.990789 12.148266 12.253177 11.211697 9.951150 44 H 6.708177 7.877771 8.206296 7.444893 6.197085 45 H 5.311081 6.356374 6.567970 5.796157 4.630431 46 H 6.362434 7.338260 7.212613 6.061929 4.842210 47 H 6.749062 7.894661 8.045026 7.085717 5.785114 48 H 7.780556 8.868233 8.852737 7.736837 6.467292 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137089 5.135990 5.710410 6.256594 6.252281 33 H 3.395692 4.310145 4.740049 4.451076 3.559745 34 H 3.181703 3.591623 4.973266 5.855019 5.614871 35 H 2.709830 3.938304 4.876800 4.950068 4.039187 36 H 7.234977 8.256374 9.528710 9.938646 9.113841 37 H 8.326494 9.154218 10.513604 11.136038 10.473302 38 H 10.034395 10.646073 12.028459 12.830158 12.335330 39 H 8.099951 8.171412 9.468220 10.583367 10.535028 40 H 5.844635 6.096416 7.444624 8.443649 8.269301 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899254 4.198109 5.176692 5.237499 4.263854 45 H 3.443716 4.433324 5.668796 6.124718 5.451709 46 H 3.360037 3.611560 4.716421 5.485152 5.324311 47 H 3.995878 4.610887 5.522435 5.912920 5.448104 48 H 2.664136 3.038783 3.795158 4.214830 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715374 0.000000 33 H 2.933294 4.152841 0.000000 34 H 4.416137 5.390218 5.247612 0.000000 35 H 2.804533 7.004053 4.398965 3.488096 0.000000 36 H 7.763953 9.350360 8.015668 5.249484 5.199870 37 H 9.099254 9.418170 9.050866 5.696342 6.829039 38 H 10.984232 10.354273 10.832763 7.057202 8.936682 39 H 9.376383 8.350315 9.752082 4.963144 8.037908 40 H 7.066454 7.169613 7.723988 2.689720 5.584946 41 H 3.358345 5.063901 5.009611 3.154519 4.414015 42 H 3.376745 6.939922 5.224871 6.904384 5.947380 43 H 2.129402 6.930819 3.786221 6.532395 4.530778 44 H 2.972313 5.153517 2.540633 3.533875 2.451022 45 H 4.130950 4.682955 3.704669 2.395957 3.255699 46 H 4.353308 7.438570 6.392989 2.552165 3.054041 47 H 4.500932 8.579353 6.691784 3.836283 2.508405 48 H 3.199534 7.594365 5.775830 3.651996 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263270 0.000000 38 H 4.685982 2.449229 0.000000 39 H 6.304236 4.943563 4.291631 0.000000 40 H 4.769039 4.285874 4.942337 2.465910 0.000000 41 H 8.175469 8.844560 10.137723 7.346892 5.421245 42 H 10.993854 12.214032 13.900815 11.565343 9.465161 43 H 9.610834 11.099804 13.062908 11.484696 9.181638 44 H 5.522442 6.720114 8.685367 7.982222 5.776322 45 H 4.826748 5.504232 7.207151 6.317609 4.271375 46 H 5.799756 6.801709 8.358201 6.287674 3.971329 47 H 5.429565 6.936192 8.818138 7.500534 5.134000 48 H 6.718140 8.072198 9.856838 7.990676 5.625381 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246962 4.715956 0.000000 45 H 4.478446 7.181600 6.118473 1.767023 0.000000 46 H 3.371163 6.436789 6.187901 4.651742 4.332318 47 H 4.719868 6.816329 6.074718 4.766471 4.906623 48 H 3.315579 5.103890 4.705188 4.427659 4.777178 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704167 0.0657470 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841210899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442680103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3559 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3135 2647. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000083 0.000005921 0.000002314 2 9 0.000002918 0.000004444 0.000002080 3 9 -0.000002924 -0.000002557 -0.000001311 4 8 -0.000001165 -0.000001402 -0.000000630 5 7 0.000004853 -0.000001333 -0.000000045 6 7 0.000004892 -0.000003851 -0.000000813 7 7 0.000007506 -0.000003273 -0.000000442 8 7 -0.000001430 0.000001223 0.000000529 9 7 -0.000003712 -0.000007629 -0.000003415 10 6 0.000006415 -0.000004912 -0.000001151 11 6 0.000006700 -0.000000761 0.000000373 12 6 0.000003194 0.000000525 0.000000616 13 6 0.000000387 0.000000818 0.000000388 14 6 -0.000001186 0.000003222 0.000001136 15 6 -0.000004195 0.000003469 0.000000858 16 6 -0.000001012 0.000003306 0.000001199 17 6 -0.000000073 0.000004209 0.000001623 18 6 -0.000001118 0.000001754 0.000000539 19 6 -0.000003002 -0.000006177 -0.000002499 20 6 -0.000001693 -0.000000168 -0.000000307 21 6 -0.000000845 0.000000067 -0.000000210 22 6 -0.000001586 -0.000001751 -0.000000812 23 6 -0.000002821 -0.000004003 -0.000001923 24 6 -0.000003521 -0.000004290 -0.000002392 25 6 -0.000003086 -0.000002373 -0.000001279 26 6 0.000000083 0.000000861 0.000000358 27 6 -0.000001317 -0.000000934 -0.000000568 28 6 -0.000001469 -0.000000796 -0.000000558 29 6 -0.000000131 0.000000984 0.000000418 30 6 0.000001401 0.000002751 0.000001209 31 6 0.000001522 0.000002629 0.000001137 32 1 0.000006798 -0.000006932 -0.000001917 33 1 0.000007086 0.000000855 0.000001160 34 1 -0.000001394 -0.000001184 -0.000000682 35 1 -0.000000141 0.000004913 0.000001894 36 1 0.000000174 0.000005060 0.000001988 37 1 0.000000239 0.000001715 0.000000687 38 1 -0.000000726 -0.000001671 -0.000000713 39 1 -0.000004520 -0.000006047 -0.000002865 40 1 -0.000003627 -0.000002618 -0.000001392 41 1 -0.000002395 -0.000002382 -0.000001191 42 1 -0.000000255 0.000000993 0.000000390 43 1 0.000002449 0.000004231 0.000001937 44 1 0.000004224 0.000002420 0.000001449 45 1 0.000003261 0.000000086 0.000000404 46 1 -0.000005247 0.000001809 0.000000106 47 1 -0.000005185 0.000005200 0.000001437 48 1 -0.000004408 0.000003579 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007629 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000061 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.45D-10 DEPred=-9.17D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 7.19D-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 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.56394249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23486 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 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-0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.656026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103427 6.707363 2 9 0 -1.697004 11.031337 3.033312 3 9 0 2.321688 9.168300 -0.073673 4 8 0 1.177108 8.315090 4.493236 5 7 0 1.079493 11.286957 4.980479 6 7 0 2.365767 11.070361 5.323371 7 7 0 2.157516 13.025859 4.211449 8 7 0 -0.480709 7.326354 6.511797 9 7 0 3.577537 4.015296 12.028156 10 6 0 2.968071 12.140463 4.841989 11 6 0 0.976237 12.449069 4.316284 12 6 0 0.046930 10.313923 5.241099 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258351 8.319584 4.396130 15 6 0 -1.263073 7.089964 3.487267 16 6 0 -1.428186 7.895644 5.824562 17 6 0 -2.170578 7.374884 8.072488 18 6 0 -0.877305 7.027780 7.795509 19 6 0 2.820980 4.525289 11.312740 20 6 0 0.069023 6.385150 8.712402 21 6 0 -0.209769 6.269755 10.078397 22 6 0 0.686060 5.658919 10.933821 23 6 0 1.889903 5.153170 10.432330 24 6 0 2.181776 5.265519 9.070257 25 6 0 1.276002 5.876100 8.223179 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221575 9.170873 1.995447 28 6 0 1.318255 9.627101 0.694058 29 6 0 0.425108 10.532913 0.153628 30 6 0 -0.603146 11.000359 0.960306 31 6 0 -0.697121 10.542548 2.259203 32 1 0 4.028929 12.289711 4.956915 33 1 0 0.036002 12.825306 3.949064 34 1 0 0.990444 7.853042 5.328560 35 1 0 -2.085185 8.975599 4.125576 36 1 0 -2.727372 7.232348 8.982256 37 1 0 -1.128310 6.670765 10.482291 38 1 0 0.463875 5.576420 11.987644 39 1 0 3.111341 4.873607 8.683846 40 1 0 1.495442 5.957828 7.169232 41 1 0 1.937469 8.463533 2.382136 42 1 0 0.535750 10.864235 -0.867928 43 1 0 -1.327372 11.713807 0.596287 44 1 0 -0.907535 10.831620 5.209933 45 1 0 0.199409 9.921304 6.243553 46 1 0 -0.412930 6.452163 3.721836 47 1 0 -2.178826 6.518872 3.627763 48 1 0 -1.198171 7.387799 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850255 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646703 4.215436 4.784840 0.000000 5 N 5.382817 3.400844 5.619271 3.013126 0.000000 6 N 6.202797 4.663904 5.722574 3.113447 1.348698 7 N 7.487693 4.497049 5.768013 4.819953 2.185708 8 N 2.551088 5.225527 7.390170 2.792945 4.523886 9 N 9.328285 12.567929 13.213057 9.001406 10.430102 10 C 7.364987 5.124880 5.780596 4.238238 2.077108 11 C 6.296657 3.286670 5.643174 4.142638 1.342506 12 C 3.966918 2.903500 5.893537 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066479 5.789312 2.437398 3.822601 15 C 3.752926 3.991089 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955659 4.301388 17 C 1.711817 6.243974 9.474003 4.990193 5.952126 18 C 2.538353 6.275261 8.760104 4.096680 5.467545 19 C 8.171468 11.458175 12.306797 7.973113 9.426052 20 C 3.975386 7.547051 9.487652 4.770103 6.243077 21 C 4.688071 8.632367 10.856996 6.107442 7.267963 22 C 6.059508 9.846822 11.668588 6.984089 8.201943 23 C 6.748946 10.107632 11.255390 6.765992 8.246380 24 C 6.284005 9.205123 9.942974 5.590918 7.361999 25 C 4.971930 7.896198 8.987201 4.457681 6.311187 26 C 5.204320 2.363644 3.615496 2.349790 2.869535 27 C 6.352252 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741321 3.611699 2.347519 4.931171 4.929026 30 C 6.834380 2.344107 3.602805 4.781377 4.367516 31 C 5.531722 1.355701 4.055129 3.669497 3.334044 32 H 8.284702 6.170094 6.161549 4.913807 3.115323 33 H 6.208078 2.657110 5.897497 4.684048 2.125844 34 H 4.137660 4.753115 5.717188 0.972676 3.452660 35 H 2.845103 2.360040 6.090267 3.348731 4.011038 36 H 2.442264 7.133296 10.547548 6.047197 6.851737 37 H 4.410329 8.650161 11.382818 6.624766 7.513558 38 H 6.752840 10.705400 12.721181 8.010940 9.060330 39 H 7.106807 9.641906 9.785810 5.757280 7.679478 40 H 4.915325 7.282722 7.965519 3.580359 5.776095 41 H 6.501103 4.497448 2.583664 2.248762 3.931823 42 H 8.765268 4.498087 2.587781 5.970893 5.888821 43 H 7.270605 2.557632 4.499343 5.745425 5.019595 44 H 3.696748 2.323968 6.411787 3.345492 2.051405 45 H 3.625296 3.890270 6.706596 2.568935 2.057891 46 H 4.223614 4.805387 5.409383 2.567834 5.214090 47 H 3.538181 4.576884 6.401150 3.903554 5.931368 48 H 4.648467 3.724715 4.678644 3.272332 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688512 0.000000 9 N 9.807980 12.012810 7.606752 0.000000 10 C 1.318946 1.355915 6.152885 10.864197 0.000000 11 C 2.201330 1.318749 5.760658 11.720421 2.083028 12 C 2.440485 3.587388 3.289171 9.909693 3.468227 13 C 3.197764 4.419905 2.953630 9.960094 4.223813 14 C 4.643358 5.818185 2.463186 10.008023 5.714940 15 C 5.690634 6.889101 3.133011 10.287462 6.726469 16 C 4.972333 6.463629 1.301575 8.865604 6.189590 17 C 6.464721 8.097749 2.300820 7.744351 7.717032 18 C 5.742077 7.617912 1.376355 6.843681 7.046256 19 C 8.883565 11.096315 6.464995 1.159436 9.994155 20 C 6.221878 8.289717 2.455755 5.377741 7.517194 21 C 7.231146 9.255812 3.729671 4.819526 8.484330 22 C 7.973849 10.081035 4.867851 3.501386 9.183050 23 C 7.832053 10.037440 5.070809 2.586412 9.013136 24 C 6.911527 9.155953 4.228662 3.501482 8.109338 25 C 6.047877 8.245610 2.849227 4.820530 7.316952 26 C 3.619714 4.165590 4.409663 11.309560 4.257383 27 C 3.999038 4.543959 5.166956 11.523271 4.468950 28 C 4.960929 4.962656 6.509670 12.847509 5.122910 29 C 5.548085 5.067734 7.178360 13.907608 5.570602 30 C 5.277847 4.721634 6.658255 13.739233 5.396377 31 C 4.364515 4.257588 5.336225 12.502406 4.760016 32 H 2.094568 2.144718 6.883996 10.893675 1.077452 33 H 3.224338 2.147066 6.088766 12.467176 3.140598 34 H 3.498954 5.419228 1.960036 8.142845 4.746550 35 H 5.062974 5.866217 3.314876 10.914293 6.005415 36 H 7.352404 8.954747 3.340584 7.705764 8.583092 37 H 7.627547 9.513534 4.076028 5.620161 8.860640 38 H 8.843818 10.900999 5.825754 3.483337 10.020881 39 H 7.088613 9.347263 4.861747 3.484027 8.221167 40 H 5.504785 7.690506 2.492038 5.631846 6.768284 41 H 3.953461 4.920327 4.918827 10.748132 4.542337 42 H 6.459383 5.753505 8.246826 14.915409 6.336253 43 H 6.033126 5.189925 7.413491 14.629177 6.054655 44 H 3.283956 3.899513 3.763498 10.633264 4.107162 45 H 2.619193 4.195461 2.695975 8.930527 3.815041 46 H 5.622616 7.075336 2.924497 9.531899 6.711383 47 H 6.651651 7.841265 3.442860 10.486668 7.717978 48 H 5.879072 6.795458 4.132715 11.228081 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892140 2.503747 1.499663 2.477768 17 C 7.053997 4.644573 4.772096 3.903873 4.682841 18 C 6.703060 4.263562 4.238171 3.656465 4.325926 19 C 10.730320 8.835636 8.880664 8.881279 9.192120 20 C 7.544535 5.242680 5.249535 4.912654 5.438132 21 C 8.531851 6.310360 6.508818 6.131027 6.724968 22 C 9.485891 7.381370 7.567703 7.321289 7.829315 23 C 9.564045 7.548430 7.584621 7.508222 7.869329 24 C 8.698102 6.686284 6.540807 6.558144 6.809211 25 C 7.652294 5.486136 5.286629 5.199986 5.509013 26 C 3.290235 2.527702 1.516850 2.516212 3.004204 27 C 4.024059 3.636016 2.525889 3.554997 3.567798 28 C 4.604455 4.771119 3.793533 4.696151 4.571907 29 C 4.615529 5.106206 4.334308 5.072640 5.081043 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563235 33 H 1.077240 2.824274 3.703231 4.709219 5.898729 34 H 4.706206 2.637006 1.919493 2.478743 3.008486 35 H 4.633969 2.753438 2.157452 1.089591 2.153817 36 H 7.918472 5.584721 5.821824 4.936868 5.688529 37 H 8.708476 6.490291 6.815694 6.306891 7.008869 38 H 10.312400 8.254311 8.534751 8.253612 8.805088 39 H 9.001216 7.130228 6.869229 7.025203 7.145080 40 H 7.109508 4.979101 4.551639 4.566329 4.737932 41 H 4.533144 3.895093 2.722534 3.780232 3.653967 42 H 5.438914 6.153211 5.413663 6.115909 6.037268 43 H 4.436846 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846672 4.213366 46 H 6.184338 4.175263 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014922 2.496354 3.708396 1.398922 22 C 5.964687 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191975 5.722554 10.257517 6.734458 27 C 4.827998 7.187677 6.529844 10.533351 7.362480 28 C 6.071487 8.466739 7.874489 11.876156 8.738688 29 C 6.522989 8.911739 8.507679 12.897966 9.517529 30 C 5.829317 8.135358 7.910534 12.681642 9.046931 31 C 4.500261 6.782290 6.560240 11.425891 7.714578 32 H 7.059798 8.502718 7.734124 10.106528 8.040422 33 H 5.473839 7.181833 7.017164 11.439848 8.010374 34 H 2.469333 4.213055 3.202402 7.087680 3.801856 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718319 2.721995 4.570514 2.155849 38 H 6.851443 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756443 4.032818 2.677115 4.580161 2.144446 41 H 4.847724 7.102205 6.268090 9.800309 6.919757 42 H 7.580172 9.971500 9.579680 13.920244 10.585970 43 H 6.474828 8.685092 8.601756 13.554555 9.808967 44 H 3.044471 4.662458 4.599491 9.534982 5.743870 45 H 2.632094 3.930152 3.455483 7.854061 4.314696 46 H 2.745148 4.782145 4.140265 8.473065 5.014231 47 H 2.699053 4.526412 4.395800 9.382500 5.560959 48 H 3.427902 5.713559 5.374888 10.150480 6.474972 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015427 9.053635 8.999000 7.884254 6.673724 27 C 8.706280 9.618478 9.368543 8.137979 7.045788 28 C 10.083276 10.999949 10.732045 9.483131 8.411864 29 C 10.820288 11.833701 11.693545 10.504171 9.355617 30 C 10.279735 11.387011 11.407197 10.315788 9.085072 31 C 8.923792 10.050473 10.126110 9.084357 7.825468 32 H 8.968613 9.532344 9.245855 8.346906 7.705939 33 H 8.977994 10.028285 10.214273 9.379838 8.252098 34 H 5.148617 6.027086 5.843527 4.702642 3.516910 35 H 6.802562 8.064264 8.377794 7.511425 6.139610 36 H 2.909713 4.235067 5.267345 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285876 9.086429 8.704390 7.417408 6.422626 42 H 11.894834 12.899581 12.733650 11.524866 10.396042 43 H 10.990775 12.148258 12.253186 11.211722 9.951173 44 H 6.708161 7.877770 8.206332 7.444959 6.197149 45 H 5.311051 6.356364 6.568008 5.796238 4.630512 46 H 6.362422 7.338237 7.212569 6.061866 4.842150 47 H 6.749069 7.894654 8.044988 7.085653 5.785053 48 H 7.780549 8.868217 8.852703 7.736790 6.467250 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137109 5.136017 5.710446 6.256631 6.252313 33 H 3.395668 4.310115 4.740017 4.451046 3.559721 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234965 8.256365 9.528703 9.938639 9.113832 37 H 8.326457 9.154180 10.513568 11.136004 10.473269 38 H 10.034369 10.646041 12.028428 12.830131 12.335308 39 H 8.099988 8.171437 9.468240 10.583393 10.535064 40 H 5.844678 6.096450 7.444652 8.443679 8.269338 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176692 5.237499 4.263855 45 H 3.443717 4.433325 5.668798 6.124720 5.451711 46 H 3.360041 3.611566 4.716426 5.485156 5.324314 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038783 3.795158 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715398 0.000000 33 H 2.933272 4.152841 0.000000 34 H 4.416138 5.390227 5.247607 0.000000 35 H 2.804532 7.004060 4.398959 3.488094 0.000000 36 H 7.763942 9.350289 8.015637 5.249467 5.199872 37 H 9.099220 9.418039 9.050804 5.696300 6.829033 38 H 10.984212 10.354181 10.832738 7.057172 8.936679 39 H 9.376424 8.350484 9.752200 4.963182 8.037913 40 H 7.066497 7.169774 7.724099 2.689783 5.584950 41 H 3.358345 5.063924 5.009581 3.154516 4.414016 42 H 3.376744 6.939962 5.224841 6.904383 5.947381 43 H 2.129402 6.930851 3.786203 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533882 2.451021 45 H 4.130951 4.682950 3.704674 2.395966 3.255695 46 H 4.353310 7.438581 6.392975 2.552152 3.054041 47 H 4.500931 8.579362 6.691772 3.836274 2.508405 48 H 3.199534 7.594380 5.775813 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175460 8.844520 10.137687 7.346911 5.421276 42 H 10.993848 12.213998 13.900788 11.565366 9.465188 43 H 9.610825 11.099773 13.062890 11.484734 9.181676 44 H 5.522407 6.720060 8.685347 7.982315 5.776417 45 H 4.826699 5.504156 7.207118 6.317723 4.271501 46 H 5.799771 6.801713 8.358187 6.287596 3.971245 47 H 5.429599 6.936224 8.818146 7.500449 5.133908 48 H 6.718158 8.072204 9.856829 7.990617 5.625322 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246962 4.715957 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371169 6.436793 6.187904 4.651742 4.332315 47 H 4.719871 6.816329 6.074716 4.766470 4.906618 48 H 3.315579 5.103891 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840721211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442190402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 0.000022 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2727 373. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000166 0.000005901 0.000002322 2 9 0.000002994 0.000004343 0.000002067 3 9 -0.000002830 -0.000002607 -0.000001383 4 8 -0.000001008 -0.000001391 -0.000000759 5 7 0.000004769 -0.000001203 0.000000146 6 7 0.000004768 -0.000003908 -0.000001080 7 7 0.000007730 -0.000003200 -0.000000228 8 7 -0.000001555 0.000001344 0.000000254 9 7 -0.000003700 -0.000007596 -0.000003416 10 6 0.000006461 -0.000004741 -0.000001220 11 6 0.000006663 -0.000001166 0.000000276 12 6 0.000003262 0.000000600 0.000000604 13 6 0.000000090 0.000000758 0.000000254 14 6 -0.000001161 0.000003341 0.000001116 15 6 -0.000004227 0.000003477 0.000000882 16 6 -0.000000898 0.000003286 0.000001115 17 6 -0.000000305 0.000004141 0.000001557 18 6 -0.000001075 0.000001842 0.000000752 19 6 -0.000003259 -0.000006039 -0.000002717 20 6 -0.000001638 -0.000000224 -0.000000268 21 6 -0.000000839 0.000000018 -0.000000119 22 6 -0.000001391 -0.000001886 -0.000000896 23 6 -0.000002709 -0.000004053 -0.000001928 24 6 -0.000003469 -0.000004323 -0.000002029 25 6 -0.000003051 -0.000002360 -0.000001267 26 6 0.000000139 0.000000872 0.000000365 27 6 -0.000001377 -0.000000931 -0.000000460 28 6 -0.000001475 -0.000000822 -0.000000410 29 6 -0.000000119 0.000000985 0.000000327 30 6 0.000001327 0.000002783 0.000001302 31 6 0.000001467 0.000002703 0.000001266 32 1 0.000006790 -0.000006940 -0.000001928 33 1 0.000007089 0.000000937 0.000001186 34 1 -0.000001361 -0.000001280 -0.000000559 35 1 -0.000000138 0.000004901 0.000001907 36 1 0.000000159 0.000005084 0.000001983 37 1 0.000000222 0.000001652 0.000000692 38 1 -0.000000745 -0.000001684 -0.000000735 39 1 -0.000004554 -0.000005991 -0.000002860 40 1 -0.000003592 -0.000002580 -0.000001441 41 1 -0.000002405 -0.000002387 -0.000001225 42 1 -0.000000257 0.000001010 0.000000343 43 1 0.000002463 0.000004228 0.000001935 44 1 0.000004182 0.000002445 0.000001405 45 1 0.000003233 0.000000084 0.000000424 46 1 -0.000005227 0.000001800 0.000000108 47 1 -0.000005185 0.000005186 0.000001432 48 1 -0.000004421 0.000003588 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007730 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000038 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= -1.63D-10 DEPred=-3.66D-11 R= 4.45D+00 Trust test= 4.45D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.43646464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Quartic linear search produced a step of -0.03816. Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 -0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 -0.00000 0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 0.00000 2.64242 R35 2.60986 0.00000 -0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 -0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 -0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 -0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 -0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 -0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 -0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 -0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 -0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 -0.00000 0.00000 0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 0.00000 -0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 -0.00000 -0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 -0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 -0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 0.00000 0.00000 -0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 -0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 -0.00000 -0.00000 0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 -0.00000 0.00000 0.00000 1.89734 A33 1.91850 -0.00000 -0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 -0.00000 -0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 -0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 -0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 0.00000 -0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 -0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 -0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 -0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 0.00000 -0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 -0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 -0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 -0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 -0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 -0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 -0.00000 0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 -0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 -0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D2 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12113 -0.00000 -0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 -0.00000 0.00000 0.00000 1.24525 D6 -0.84945 -0.00000 -0.00000 0.00000 0.00000 -0.84944 D7 -2.93283 -0.00000 -0.00000 0.00000 0.00000 -2.93282 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 -0.00000 0.00000 0.00000 3.07602 D10 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 -0.00000 -0.00000 -1.34612 D15 2.79844 0.00000 0.00000 -0.00000 -0.00000 2.79844 D16 0.75155 0.00000 0.00000 -0.00000 -0.00000 0.75155 D17 1.70920 0.00000 0.00000 -0.00000 -0.00000 1.70919 D18 -0.42943 0.00000 0.00000 -0.00000 -0.00000 -0.42943 D19 -2.47632 -0.00000 0.00000 -0.00000 -0.00000 -2.47632 D20 -0.00290 -0.00000 -0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 -0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 -0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 -0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13864 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=-9.844515D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103428 6.707363 2 9 0 -1.697006 11.031338 3.033312 3 9 0 2.321684 9.168300 -0.073674 4 8 0 1.177107 8.315092 4.493235 5 7 0 1.079495 11.286955 4.980481 6 7 0 2.365766 11.070357 5.323379 7 7 0 2.157526 13.025853 4.211452 8 7 0 -0.480710 7.326354 6.511796 9 7 0 3.577540 4.015302 12.028156 10 6 0 2.968076 12.140457 4.841998 11 6 0 0.976245 12.449066 4.316282 12 6 0 0.046928 10.313924 5.241098 13 6 0 0.063433 9.133615 4.239870 14 6 0 -1.258352 8.319584 4.396129 15 6 0 -1.263071 7.089963 3.487267 16 6 0 -1.428187 7.895644 5.824562 17 6 0 -2.170580 7.374884 8.072487 18 6 0 -0.877306 7.027779 7.795509 19 6 0 2.820982 4.525293 11.312740 20 6 0 0.069022 6.385150 8.712402 21 6 0 -0.209771 6.269752 10.078396 22 6 0 0.686059 5.658917 10.933819 23 6 0 1.889904 5.153173 10.432330 24 6 0 2.181778 5.265525 9.070257 25 6 0 1.276004 5.876105 8.223179 26 6 0 0.193141 9.629454 2.812231 27 6 0 1.221573 9.170874 1.995446 28 6 0 1.318252 9.627102 0.694057 29 6 0 0.425105 10.532913 0.153627 30 6 0 -0.603149 11.000360 0.960306 31 6 0 -0.697124 10.542549 2.259203 32 1 0 4.028933 12.289703 4.956928 33 1 0 0.036012 12.825305 3.949057 34 1 0 0.990443 7.853042 5.328559 35 1 0 -2.085187 8.975597 4.125575 36 1 0 -2.727373 7.232347 8.982255 37 1 0 -1.128313 6.670758 10.482289 38 1 0 0.463873 5.576415 11.987643 39 1 0 3.111346 4.873617 8.683847 40 1 0 1.495445 5.957835 7.169232 41 1 0 1.937466 8.463534 2.382135 42 1 0 0.535746 10.864234 -0.867929 43 1 0 -1.327376 11.713807 0.596287 44 1 0 -0.907536 10.831623 5.209930 45 1 0 0.199404 9.921305 6.243553 46 1 0 -0.412928 6.452163 3.721838 47 1 0 -2.178825 6.518870 3.627762 48 1 0 -1.198169 7.387797 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850254 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646703 4.215435 4.784839 0.000000 5 N 5.382817 3.400848 5.619272 3.013123 0.000000 6 N 6.202793 4.663909 5.722582 3.113444 1.348698 7 N 7.487694 4.497057 5.768013 4.819948 2.185708 8 N 2.551088 5.225528 7.390169 2.792946 4.523885 9 N 9.328286 12.567928 13.213056 9.001405 10.430096 10 C 7.364985 5.124888 5.780603 4.238233 2.077108 11 C 6.296660 3.286676 5.643168 4.142632 1.342506 12 C 3.966918 2.903500 5.893537 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066479 5.789311 2.437397 3.822602 15 C 3.752926 3.991091 5.463539 2.909876 5.033095 16 C 1.731084 4.206651 7.104251 2.955659 4.301387 17 C 1.711817 6.243974 9.474003 4.990194 5.952125 18 C 2.538353 6.275262 8.760103 4.096681 5.467544 19 C 8.171468 11.458174 12.306797 7.973113 9.426047 20 C 3.975386 7.547051 9.487652 4.770104 6.243075 21 C 4.688071 8.632368 10.856997 6.107443 7.267962 22 C 6.059508 9.846823 11.668589 6.984090 8.201942 23 C 6.748947 10.107632 11.255390 6.765993 8.246376 24 C 6.284005 9.205122 9.942973 5.590917 7.361992 25 C 4.971931 7.896197 8.987200 4.457680 6.311181 26 C 5.204319 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503181 4.066421 1.344167 4.021822 4.602776 29 C 7.741320 3.611699 2.347519 4.931170 4.929029 30 C 6.834379 2.344107 3.602805 4.781377 4.367520 31 C 5.531721 1.355701 4.055130 3.669497 3.334047 32 H 8.284699 6.170102 6.161559 4.913803 3.115324 33 H 6.208084 2.657115 5.897487 4.684042 2.125844 34 H 4.137660 4.753115 5.717187 0.972676 3.452658 35 H 2.845103 2.360041 6.090266 3.348731 4.011041 36 H 2.442264 7.133296 10.547547 6.047197 6.851736 37 H 4.410329 8.650164 11.382819 6.624769 7.513561 38 H 6.752840 10.705401 12.721182 8.010942 9.060330 39 H 7.106808 9.641904 9.785809 5.757278 7.679469 40 H 4.915326 7.282720 7.965517 3.580357 5.776086 41 H 6.501102 4.497448 2.583663 2.248761 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888825 43 H 7.270604 2.557632 4.499343 5.745425 5.019600 44 H 3.696751 2.323966 6.411785 3.345492 2.051406 45 H 3.625292 3.890269 6.706597 2.568936 2.057890 46 H 4.223614 4.805389 5.409383 2.567833 5.214089 47 H 3.538182 4.576885 6.401148 3.903553 5.931368 48 H 4.648468 3.724717 4.678641 3.272330 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851012 6.688510 0.000000 9 N 9.807967 12.012798 7.606752 0.000000 10 C 1.318946 1.355915 6.152880 10.864182 0.000000 11 C 2.201330 1.318749 5.760658 11.720414 2.083028 12 C 2.440485 3.587388 3.289172 9.909692 3.468228 13 C 3.197765 4.419904 2.953631 9.960094 4.223814 14 C 4.643358 5.818186 2.463186 10.008023 5.714941 15 C 5.690633 6.889101 3.133010 10.287461 6.726469 16 C 4.972330 6.463629 1.301575 8.865604 6.189587 17 C 6.464716 8.097749 2.300820 7.744352 7.717028 18 C 5.742070 7.617910 1.376355 6.843681 7.046251 19 C 8.883553 11.096304 6.464995 1.159436 9.994141 20 C 6.221870 8.289712 2.455755 5.377741 7.517186 21 C 7.231140 9.255810 3.729671 4.819526 8.484324 22 C 7.973841 10.081031 4.867852 3.501386 9.183041 23 C 7.832043 10.037432 5.070809 2.586412 9.013124 24 C 6.911514 9.155942 4.228662 3.501481 8.109324 25 C 6.047865 8.245601 2.849227 4.820530 7.316939 26 C 3.619719 4.165592 4.409663 11.309559 4.257388 27 C 3.999044 4.543958 5.166956 11.523270 4.468954 28 C 4.960937 4.962657 6.509670 12.847508 5.122918 29 C 5.548094 5.067739 7.178360 13.907607 5.570612 30 C 5.277856 4.721642 6.658255 13.739232 5.396388 31 C 4.364522 4.257594 5.336226 12.502406 4.760024 32 H 2.094568 2.144718 6.883991 10.893655 1.077452 33 H 3.224338 2.147066 6.088768 12.467173 3.140598 34 H 3.498950 5.419223 1.960036 8.142845 4.746545 35 H 5.062977 5.866222 3.314876 10.914293 6.005419 36 H 7.352398 8.954748 3.340584 7.705765 8.583088 37 H 7.627543 9.513536 4.076029 5.620161 8.860637 38 H 8.843812 10.900996 5.825754 3.483337 10.020874 39 H 7.088598 9.347247 4.861747 3.484027 8.221149 40 H 5.504772 7.690493 2.492037 5.631846 6.768269 41 H 3.953465 4.920323 4.918827 10.748132 4.542339 42 H 6.459393 5.753511 8.246826 14.915408 6.336264 43 H 6.033136 5.189935 7.413491 14.629177 6.054667 44 H 3.283956 3.899513 3.763503 10.633266 4.107162 45 H 2.619192 4.195461 2.695975 8.930527 3.815041 46 H 5.622614 7.075334 2.924495 9.531896 6.711380 47 H 6.651650 7.841266 3.442859 10.486668 7.717978 48 H 5.879072 6.795458 4.132714 11.228079 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550007 1.529059 0.000000 16 C 5.365618 2.892140 2.503747 1.499663 2.477767 17 C 7.053999 4.644573 4.772096 3.903873 4.682840 18 C 6.703060 4.263563 4.238172 3.656465 4.325925 19 C 10.730314 8.835635 8.880664 8.881279 9.192119 20 C 7.544534 5.242681 5.249536 4.912654 5.438131 21 C 8.531853 6.310362 6.508820 6.131027 6.724966 22 C 9.485891 7.381372 7.567704 7.321289 7.829313 23 C 9.564041 7.548430 7.584621 7.508222 7.869327 24 C 8.698095 6.686283 6.540806 6.558144 6.809210 25 C 7.652288 5.486134 5.286629 5.199986 5.509012 26 C 3.290233 2.527701 1.516850 2.516212 3.004204 27 C 4.024054 3.636016 2.525889 3.554996 3.567797 28 C 4.604451 4.771119 3.793533 4.696150 4.571906 29 C 4.615528 5.106206 4.334308 5.072640 5.081043 30 C 3.981936 4.383946 3.832050 4.406896 4.702365 31 C 3.265968 3.081815 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118618 6.635640 7.563234 33 H 1.077240 2.824274 3.703229 4.709222 5.898730 34 H 4.706202 2.637007 1.919493 2.478742 3.008483 35 H 4.633974 2.753439 2.157452 1.089591 2.153817 36 H 7.918475 5.584722 5.821824 4.936868 5.688528 37 H 8.708482 6.490296 6.815697 6.306892 7.008868 38 H 10.312402 8.254314 8.534753 8.253612 8.805087 39 H 9.001206 7.130225 6.869227 7.025203 7.145079 40 H 7.109499 4.979097 4.551637 4.566328 4.737931 41 H 4.533138 3.895093 2.722534 3.780231 3.653964 42 H 5.438914 6.153211 5.413662 6.115909 6.037268 43 H 4.436850 5.042089 4.676264 5.095519 5.453607 44 H 2.638817 1.086271 2.183353 2.663772 4.134488 45 H 3.272221 1.087342 2.157241 2.846670 4.213364 46 H 6.184336 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714146 3.014923 2.496354 3.708397 1.398922 22 C 5.964688 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835223 6.191975 5.722554 10.257517 6.734458 27 C 4.827998 7.187677 6.529844 10.533351 7.362480 28 C 6.071487 8.466739 7.874488 11.876156 8.738689 29 C 6.522989 8.911738 8.507679 12.897966 9.517529 30 C 5.829317 8.135357 7.910535 12.681642 9.046931 31 C 4.500260 6.782290 6.560241 11.425890 7.714579 32 H 7.059795 8.502712 7.734116 10.106510 8.040411 33 H 5.473843 7.181839 7.017168 11.439846 8.010377 34 H 2.469333 4.213056 3.202403 7.087680 3.801857 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825422 2.718319 2.721995 4.570514 2.155849 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032819 2.677115 4.580161 2.144446 41 H 4.847724 7.102205 6.268090 9.800309 6.919758 42 H 7.580171 9.971500 9.579680 13.920244 10.585971 43 H 6.474827 8.685092 8.601757 13.554555 9.808967 44 H 3.044474 4.662463 4.599496 9.534984 5.743875 45 H 2.632092 3.930150 3.455483 7.854061 4.314696 46 H 2.745147 4.782143 4.140262 8.473063 5.014229 47 H 2.699053 4.526412 4.395799 9.382499 5.560958 48 H 3.427902 5.713559 5.374887 10.150478 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015428 9.053636 8.999001 7.884253 6.673723 27 C 8.706281 9.618478 9.368543 8.137978 7.045787 28 C 10.083277 10.999950 10.732045 9.483130 8.411863 29 C 10.820289 11.833702 11.693545 10.504170 9.355617 30 C 10.279736 11.387012 11.407197 10.315787 9.085072 31 C 8.923794 10.050474 10.126110 9.084356 7.825468 32 H 8.968604 9.532332 9.245838 8.346888 7.705923 33 H 8.978000 10.028289 10.214272 9.379834 8.252095 34 H 5.148619 6.027088 5.843527 4.702641 3.516909 35 H 6.802563 8.064265 8.377794 7.511425 6.139610 36 H 2.909714 4.235068 5.267346 5.289225 4.294487 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285877 9.086430 8.704390 7.417408 6.422626 42 H 11.894835 12.899581 12.733650 11.524866 10.396041 43 H 10.990777 12.148259 12.253186 11.211721 9.951172 44 H 6.708167 7.877775 8.206335 7.444961 6.197150 45 H 5.311053 6.356366 6.568008 5.796236 4.630511 46 H 6.362419 7.338234 7.212566 6.061864 4.842148 47 H 6.749067 7.894653 8.044988 7.085653 5.785053 48 H 7.780547 8.868215 8.852701 7.736789 6.467248 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137115 5.136024 5.710456 6.256644 6.252326 33 H 3.395663 4.310107 4.740008 4.451039 3.559717 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709830 3.938304 4.876799 4.950068 4.039187 36 H 7.234965 8.256365 9.528702 9.938638 9.113831 37 H 8.326459 9.154182 10.513570 11.136006 10.473272 38 H 10.034371 10.646043 12.028429 12.830133 12.335310 39 H 8.099986 8.171435 9.468239 10.583392 10.535062 40 H 5.844676 6.096448 7.444650 8.443678 8.269336 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176690 5.237496 4.263852 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360042 3.611566 4.716426 5.485157 5.324316 47 H 3.995878 4.610887 5.522434 5.912919 5.448103 48 H 2.664135 3.038781 3.795156 4.214830 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715408 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390221 5.247605 0.000000 35 H 2.804533 7.004064 4.398965 3.488094 0.000000 36 H 7.763941 9.350282 8.015644 5.249468 5.199872 37 H 9.099222 9.418033 9.050814 5.696303 6.829034 38 H 10.984214 10.354170 10.832743 7.057174 8.936680 39 H 9.376422 8.350462 9.752192 4.963181 8.037912 40 H 7.066495 7.169756 7.724093 2.689780 5.584949 41 H 3.358345 5.063927 5.009573 3.154516 4.414015 42 H 3.376745 6.939977 5.224834 6.904382 5.947380 43 H 2.129402 6.930865 3.786202 6.532395 4.530778 44 H 2.972311 5.153516 2.540640 3.533884 2.451025 45 H 4.130950 4.682948 3.704676 2.395969 3.255694 46 H 4.353312 7.438578 6.392973 2.552149 3.054041 47 H 4.500931 8.579361 6.691775 3.836272 2.508404 48 H 3.199536 7.594381 5.775812 3.651981 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263289 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304228 4.943564 4.291632 0.000000 40 H 4.769027 4.285874 4.942337 2.465912 0.000000 41 H 8.175460 8.844521 10.137688 7.346909 5.421274 42 H 10.993848 12.214001 13.900789 11.565364 9.465186 43 H 9.610824 11.099776 13.062892 11.484732 9.181674 44 H 5.522412 6.720068 8.685353 7.982314 5.776417 45 H 4.826697 5.504160 7.207120 6.317721 4.271498 46 H 5.799770 6.801710 8.358184 6.287595 3.971243 47 H 5.429599 6.936223 8.818144 7.500450 5.133909 48 H 6.718158 8.072203 9.856828 7.990615 5.625321 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246959 4.715954 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371168 6.436794 6.187906 4.651744 4.332313 47 H 4.719868 6.816328 6.074716 4.766473 4.906617 48 H 3.315575 5.103890 4.705191 4.427661 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840763423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442232635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2591 432. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3024 764. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 0.000005803 0.000002311 2 9 0.000003009 0.000004384 0.000002030 3 9 -0.000002860 -0.000002582 -0.000001368 4 8 -0.000001109 -0.000001431 -0.000000685 5 7 0.000004713 -0.000001306 0.000000023 6 7 0.000004900 -0.000003980 -0.000000922 7 7 0.000007702 -0.000003432 -0.000000249 8 7 -0.000001397 0.000001345 0.000000251 9 7 -0.000003687 -0.000007647 -0.000003388 10 6 0.000006348 -0.000004557 -0.000001362 11 6 0.000006757 -0.000000834 0.000000404 12 6 0.000003248 0.000000551 0.000000607 13 6 0.000000203 0.000000754 0.000000275 14 6 -0.000001148 0.000003276 0.000001172 15 6 -0.000004232 0.000003459 0.000000865 16 6 -0.000001051 0.000003349 0.000001101 17 6 -0.000000228 0.000004263 0.000001592 18 6 -0.000001202 0.000001727 0.000000775 19 6 -0.000003315 -0.000005964 -0.000002793 20 6 -0.000001624 -0.000000202 -0.000000237 21 6 -0.000000864 0.000000008 -0.000000155 22 6 -0.000001381 -0.000001836 -0.000000904 23 6 -0.000002678 -0.000004089 -0.000001847 24 6 -0.000003506 -0.000004349 -0.000002066 25 6 -0.000003023 -0.000002332 -0.000001277 26 6 0.000000131 0.000000919 0.000000292 27 6 -0.000001400 -0.000000910 -0.000000453 28 6 -0.000001427 -0.000000860 -0.000000463 29 6 -0.000000158 0.000001024 0.000000347 30 6 0.000001326 0.000002769 0.000001327 31 6 0.000001501 0.000002633 0.000001237 32 1 0.000006749 -0.000006974 -0.000001908 33 1 0.000007052 0.000000889 0.000001176 34 1 -0.000001351 -0.000001207 -0.000000588 35 1 -0.000000096 0.000004925 0.000001932 36 1 0.000000180 0.000005081 0.000001992 37 1 0.000000223 0.000001684 0.000000685 38 1 -0.000000747 -0.000001670 -0.000000738 39 1 -0.000004556 -0.000006015 -0.000002882 40 1 -0.000003610 -0.000002607 -0.000001448 41 1 -0.000002395 -0.000002381 -0.000001219 42 1 -0.000000249 0.000001010 0.000000344 43 1 0.000002463 0.000004232 0.000001924 44 1 0.000004224 0.000002398 0.000001415 45 1 0.000003248 0.000000106 0.000000449 46 1 -0.000005257 0.000001813 0.000000089 47 1 -0.000005187 0.000005183 0.000001436 48 1 -0.000004423 0.000003580 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007702 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000036 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 Trust test= 0.00D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.67106771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 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 0.000097 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.861103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902683 8.103424 6.707359 2 9 0 -1.697000 11.031336 3.033319 3 9 0 2.321691 9.168309 -0.073674 4 8 0 1.177109 8.315080 4.493232 5 7 0 1.079494 11.286953 4.980476 6 7 0 2.365773 11.070353 5.323344 7 7 0 2.157502 13.025866 4.211452 8 7 0 -0.480709 7.326350 6.511796 9 7 0 3.577533 4.015302 12.028163 10 6 0 2.968068 12.140463 4.841967 11 6 0 0.976225 12.449074 4.316299 12 6 0 0.046936 10.313914 5.241101 13 6 0 0.063438 9.133607 4.239870 14 6 0 -1.258349 8.319580 4.396127 15 6 0 -1.263073 7.089960 3.487263 16 6 0 -1.428186 7.895639 5.824559 17 6 0 -2.170580 7.374883 8.072486 18 6 0 -0.877306 7.027778 7.795508 19 6 0 2.820977 4.525294 11.312745 20 6 0 0.069021 6.385150 8.712403 21 6 0 -0.209768 6.269763 10.078399 22 6 0 0.686060 5.658929 10.933824 23 6 0 1.889901 5.153173 10.432334 24 6 0 2.181772 5.265514 9.070260 25 6 0 1.275998 5.876094 8.223180 26 6 0 0.193146 9.629452 2.812232 27 6 0 1.221578 9.170874 1.995446 28 6 0 1.318258 9.627108 0.694059 29 6 0 0.425112 10.532923 0.153632 30 6 0 -0.603141 11.000367 0.960313 31 6 0 -0.697117 10.542550 2.259208 32 1 0 4.028928 12.289711 4.956877 33 1 0 0.035984 12.825315 3.949099 34 1 0 0.990446 7.853033 5.328556 35 1 0 -2.085183 8.975595 4.125574 36 1 0 -2.727373 7.232348 8.982254 37 1 0 -1.128307 6.670778 10.482292 38 1 0 0.463877 5.576436 11.987648 39 1 0 3.111335 4.873597 8.683849 40 1 0 1.495436 5.957815 7.169232 41 1 0 1.937471 8.463532 2.382132 42 1 0 0.535754 10.864249 -0.867922 43 1 0 -1.327367 11.713817 0.596297 44 1 0 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6.243967 9.474006 4.990195 5.952125 18 C 2.538353 6.275255 8.760108 4.096681 5.467544 19 C 8.171468 11.458167 12.306804 7.973114 9.426051 20 C 3.975386 7.547044 9.487657 4.770104 6.243076 21 C 4.688071 8.632357 10.856999 6.107442 7.267957 22 C 6.059508 9.846812 11.668592 6.984089 8.201938 23 C 6.748946 10.107625 11.255397 6.765993 8.246379 24 C 6.284005 9.205119 9.942983 5.590920 7.362002 25 C 4.971930 7.896195 8.987210 4.457684 6.311191 26 C 5.204319 2.363643 3.615496 2.349790 2.869530 27 C 6.352252 3.613391 2.343398 2.640699 3.661746 28 C 7.503182 4.066421 1.344167 4.021822 4.602767 29 C 7.741319 3.611699 2.347519 4.931171 4.929016 30 C 6.834377 2.344107 3.602805 4.781377 4.367505 31 C 5.531719 1.355701 4.055130 3.669497 3.334034 32 H 8.284710 6.170075 6.161513 4.913810 3.115324 33 H 6.208061 2.657112 5.897529 4.684065 2.125844 34 H 4.137663 4.753114 5.717189 0.972676 3.452665 35 H 2.845102 2.360038 6.090267 3.348731 4.011036 36 H 2.442264 7.133288 10.547551 6.047199 6.851735 37 H 4.410329 8.650149 11.382819 6.624765 7.513549 38 H 6.752840 10.705388 12.721184 8.010939 9.060322 39 H 7.106807 9.641905 9.785822 5.757284 7.679484 40 H 4.915325 7.282722 7.965529 3.580364 5.776103 41 H 6.501105 4.497448 2.583664 2.248762 3.931822 42 H 8.765267 4.498088 2.587781 5.970893 5.888811 43 H 7.270601 2.557632 4.499344 5.745425 5.019583 44 H 3.696739 2.323970 6.411789 3.345491 2.051405 45 H 3.625302 3.890271 6.706592 2.568933 2.057892 46 H 4.223613 4.805389 5.409393 2.567833 5.214093 47 H 3.538181 4.576884 6.401156 3.903554 5.931368 48 H 4.648468 3.724718 4.678648 3.272328 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851025 6.688514 0.000000 9 N 9.807992 12.012815 7.606752 0.000000 10 C 1.318946 1.355914 6.152892 10.864212 0.000000 11 C 2.201330 1.318749 5.760657 11.720416 2.083028 12 C 2.440486 3.587388 3.289166 9.909684 3.468228 13 C 3.197757 4.419909 2.953629 9.960092 4.223811 14 C 4.643355 5.818185 2.463186 10.008024 5.714939 15 C 5.690628 6.889105 3.133013 10.287466 6.726467 16 C 4.972339 6.463630 1.301575 8.865604 6.189594 17 C 6.464733 8.097746 2.300820 7.744351 7.717040 18 C 5.742088 7.617912 1.376355 6.843681 7.046266 19 C 8.883577 11.096319 6.464995 1.159436 9.994169 20 C 6.221890 8.289718 2.455755 5.377741 7.517205 21 C 7.231157 9.255807 3.729671 4.819526 8.484337 22 C 7.973859 10.081031 4.867851 3.501386 9.183059 23 C 7.832066 10.037444 5.070810 2.586411 9.013150 24 C 6.911541 9.155964 4.228662 3.501481 8.109356 25 C 6.047891 8.245620 2.849227 4.820530 7.316968 26 C 3.619694 4.165591 4.409663 11.309559 4.257369 27 C 3.999013 4.543963 5.166959 11.523274 4.468933 28 C 4.960899 4.962655 6.509672 12.847513 5.122886 29 C 5.548055 5.067726 7.178361 13.907610 5.570574 30 C 5.277820 4.721621 6.658254 13.739231 5.396350 31 C 4.364493 4.257578 5.336223 12.502403 4.759995 32 H 2.094568 2.144718 6.884007 10.893699 1.077452 33 H 3.224338 2.147066 6.088761 12.467164 3.140598 34 H 3.498957 5.419239 1.960038 8.142845 4.746558 35 H 5.062971 5.866212 3.314876 10.914292 6.005410 36 H 7.352418 8.954742 3.340584 7.705764 8.583101 37 H 7.627555 9.513523 4.076027 5.620161 8.860644 38 H 8.843828 10.900991 5.825753 3.483337 10.020888 39 H 7.088628 9.347279 4.861748 3.484027 8.221188 40 H 5.504801 7.690522 2.492039 5.631846 6.768304 41 H 3.953440 4.920337 4.918831 10.748138 4.542328 42 H 6.459351 5.753495 8.246827 14.915412 6.336222 43 H 6.033100 5.189907 7.413489 14.629174 6.054626 44 H 3.283958 3.899510 3.763487 10.633248 4.107162 45 H 2.619199 4.195461 2.695971 8.930514 3.815045 46 H 5.622613 7.075345 2.924499 9.531903 6.711385 47 H 6.651647 7.841267 3.442863 10.486676 7.717976 48 H 5.879060 6.795460 4.132716 11.228084 6.760458 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439672 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867014 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892138 2.503747 1.499663 2.477768 17 C 7.053987 4.644568 4.772095 3.903873 4.682842 18 C 6.703054 4.263556 4.238170 3.656465 4.325929 19 C 10.730315 8.835626 8.880662 8.881279 9.192124 20 C 7.544529 5.242672 5.249534 4.912654 5.438135 21 C 8.531838 6.310349 6.508815 6.131026 6.724971 22 C 9.485879 7.381359 7.567699 7.321289 7.829319 23 C 9.564040 7.548421 7.584619 7.508223 7.869333 24 C 8.698105 6.686279 6.540807 6.558145 6.809215 25 C 7.652297 5.486131 5.286630 5.199988 5.509016 26 C 3.290243 2.527701 1.516850 2.516213 3.004207 27 C 4.024071 3.636014 2.525889 3.554998 3.567802 28 C 4.604465 4.771117 3.793533 4.696152 4.571912 29 C 4.615534 5.106204 4.334308 5.072641 5.081049 30 C 3.981933 4.383944 3.832050 4.406896 4.702368 31 C 3.265965 3.081814 2.546877 3.134167 3.707938 32 H 3.123256 4.454303 5.118613 6.635637 7.563230 33 H 1.077240 2.824274 3.703243 4.709223 5.898740 34 H 4.706215 2.637005 1.919493 2.478744 3.008486 35 H 4.633967 2.753439 2.157452 1.089591 2.153816 36 H 7.918460 5.584717 5.821823 4.936868 5.688530 37 H 8.708457 6.490278 6.815689 6.306890 7.008873 38 H 10.312384 8.254298 8.534746 8.253611 8.805092 39 H 9.001225 7.130225 6.869230 7.025205 7.145083 40 H 7.109518 4.979100 4.551642 4.566331 4.737934 41 H 4.533160 3.895092 2.722534 3.780234 3.653970 42 H 5.438918 6.153209 5.413662 6.115911 6.037274 43 H 4.436840 5.042087 4.676263 5.095519 5.453611 44 H 2.638813 1.086271 2.183353 2.663767 4.134484 45 H 3.272218 1.087342 2.157241 2.846676 4.213368 46 H 6.184348 4.175263 2.772267 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818626 4.236244 2.805490 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496353 3.708396 1.398922 22 C 5.964687 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191974 5.722553 10.257517 6.734457 27 C 4.828000 7.187679 6.529846 10.533354 7.362483 28 C 6.071489 8.466740 7.874491 11.876160 8.738691 29 C 6.522990 8.911738 8.507679 12.897968 9.517530 30 C 5.829316 8.135355 7.910532 12.681641 9.046929 31 C 4.500259 6.782286 6.560238 11.425888 7.714575 32 H 7.059804 8.502731 7.734138 10.106552 8.040440 33 H 5.473833 7.181814 7.017151 11.439835 8.010361 34 H 2.469335 4.213058 3.202405 7.087680 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718320 2.721995 4.570514 2.155849 38 H 6.851443 5.050076 4.634566 2.667642 3.396640 39 H 6.157559 5.876123 4.619405 2.667718 3.397246 40 H 3.756444 4.032818 2.677115 4.580161 2.144446 41 H 4.847727 7.102208 6.268094 9.800315 6.919762 42 H 7.580172 9.971500 9.579680 13.920246 10.585972 43 H 6.474826 8.685088 8.601753 13.554552 9.808963 44 H 3.044462 4.662445 4.599478 9.534967 5.743856 45 H 2.632097 3.930153 3.455479 7.854048 4.314688 46 H 2.745147 4.782146 4.140266 8.473070 5.014234 47 H 2.699054 4.526415 4.395804 9.382507 5.560965 48 H 3.427902 5.713560 5.374890 10.150483 6.474975 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053633 8.999000 7.884256 6.673726 27 C 8.706280 9.618478 9.368546 8.137985 7.045793 28 C 10.083276 10.999950 10.732049 9.483137 8.411870 29 C 10.820286 11.833699 11.693546 10.504175 9.355622 30 C 10.279729 11.387006 11.407196 10.315789 9.085074 31 C 8.923786 10.050467 10.126107 9.084357 7.825469 32 H 8.968629 9.532362 9.245877 8.346931 7.705961 33 H 8.977972 10.028264 10.214260 9.379834 8.252095 34 H 5.148618 6.027086 5.843527 4.702643 3.516912 35 H 6.802560 8.064262 8.377793 7.511426 6.139611 36 H 2.909714 4.235068 5.267345 5.289224 4.294485 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285879 9.086433 8.704395 7.417416 6.422634 42 H 11.894833 12.899580 12.733652 11.524872 10.396047 43 H 10.990769 12.148251 12.253182 11.211722 9.951173 44 H 6.708142 7.877751 8.206317 7.444948 6.197138 45 H 5.311040 6.356351 6.567996 5.796229 4.630505 46 H 6.362426 7.338242 7.212573 6.061870 4.842153 47 H 6.749076 7.894662 8.044995 7.085659 5.785058 48 H 7.780552 8.868220 8.852706 7.736793 6.467252 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437844 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137091 5.135993 5.710412 6.256592 6.252279 33 H 3.395690 4.310143 4.740047 4.451073 3.559741 34 H 3.181704 3.591622 4.973265 5.855019 5.614871 35 H 2.709830 3.938305 4.876800 4.950068 4.039186 36 H 7.234964 8.256366 9.528703 9.938638 9.113828 37 H 8.326452 9.154179 10.513566 11.135999 10.473262 38 H 10.034365 10.646041 12.028427 12.830128 12.335302 39 H 8.099992 8.171445 9.468249 10.583400 10.535068 40 H 5.844683 6.096458 7.444660 8.443686 8.269343 41 H 2.141734 1.078128 2.141710 3.396442 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899256 4.198110 5.176694 5.237501 4.263857 45 H 3.443715 4.433322 5.668794 6.124717 5.451709 46 H 3.360046 3.611573 4.716435 5.485165 5.324320 47 H 3.995880 4.610892 5.522440 5.912924 5.448106 48 H 2.664138 3.038786 3.795163 4.214837 3.949811 31 32 33 34 35 31 C 0.000000 32 H 5.715373 0.000000 33 H 2.933289 4.152841 0.000000 34 H 4.416138 5.390235 5.247618 0.000000 35 H 2.804531 7.004054 4.398958 3.488095 0.000000 36 H 7.763938 9.350304 8.015614 5.249470 5.199871 37 H 9.099212 9.418051 9.050774 5.696300 6.829030 38 H 10.984205 10.354197 10.832711 7.057172 8.936677 39 H 9.376426 8.350512 9.752203 4.963184 8.037914 40 H 7.066500 7.169798 7.724106 2.689787 5.584952 41 H 3.358345 5.063906 5.009610 3.154518 4.414017 42 H 3.376745 6.939920 5.224867 6.904383 5.947380 43 H 2.129402 6.930815 3.786216 6.532395 4.530777 44 H 2.972316 5.153517 2.540633 3.533879 2.451020 45 H 4.130950 4.682954 3.704670 2.395964 3.255702 46 H 4.353315 7.438581 6.392990 2.552152 3.054041 47 H 4.500933 8.579359 6.691779 3.836275 2.508404 48 H 3.199539 7.594368 5.775829 3.651982 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263291 0.000000 38 H 4.685992 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769025 4.285873 4.942337 2.465912 0.000000 41 H 8.175463 8.844521 10.137690 7.346920 5.421286 42 H 10.993847 12.213994 13.900785 11.565374 9.465196 43 H 9.610819 11.099763 13.062881 11.484737 9.181680 44 H 5.522394 6.720039 8.685327 7.982307 5.776412 45 H 4.826700 5.504145 7.207104 6.317715 4.271498 46 H 5.799772 6.801716 8.358192 6.287600 3.971247 47 H 5.429603 6.936232 8.818154 7.500454 5.133911 48 H 6.718160 8.072206 9.856833 7.990619 5.625324 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658147 6.246965 4.715959 0.000000 45 H 4.478444 7.181599 6.118474 1.767023 0.000000 46 H 3.371176 6.436802 6.187910 4.651740 4.332315 47 H 4.719874 6.816334 6.074719 4.766468 4.906622 48 H 3.315579 5.103897 4.705196 4.427660 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388971 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6844202350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445671461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000018 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000029 0.000005939 0.000002328 2 9 0.000002921 0.000004405 0.000002112 3 9 -0.000002967 -0.000002552 -0.000001271 4 8 -0.000001089 -0.000001445 -0.000000705 5 7 0.000005097 -0.000001279 0.000000108 6 7 0.000004625 -0.000003771 -0.000000970 7 7 0.000007648 -0.000002954 -0.000000536 8 7 -0.000001568 0.000001317 0.000000368 9 7 -0.000003676 -0.000007622 -0.000003398 10 6 0.000006445 -0.000005175 -0.000000978 11 6 0.000006408 -0.000001175 0.000000345 12 6 0.000003303 0.000000707 0.000000639 13 6 0.000000201 0.000000774 0.000000464 14 6 -0.000001163 0.000003229 0.000001074 15 6 -0.000004206 0.000003452 0.000000840 16 6 -0.000000747 0.000003238 0.000001373 17 6 -0.000000224 0.000004185 0.000001612 18 6 -0.000001086 0.000001882 0.000000368 19 6 -0.000003305 -0.000006000 -0.000002760 20 6 -0.000001649 -0.000000205 -0.000000389 21 6 -0.000000849 -0.000000010 0.000000073 22 6 -0.000001293 -0.000001945 -0.000000862 23 6 -0.000002735 -0.000004033 -0.000001957 24 6 -0.000003542 -0.000004292 -0.000002017 25 6 -0.000002883 -0.000002453 -0.000001281 26 6 0.000000209 0.000000717 0.000000436 27 6 -0.000001275 -0.000000951 -0.000000620 28 6 -0.000001482 -0.000000756 -0.000000588 29 6 -0.000000061 0.000000905 0.000000437 30 6 0.000001415 0.000002783 0.000001110 31 6 0.000001368 0.000002768 0.000001184 32 1 0.000006887 -0.000006907 -0.000001925 33 1 0.000007095 0.000000945 0.000001146 34 1 -0.000001409 -0.000001192 -0.000000664 35 1 -0.000000142 0.000004936 0.000001874 36 1 0.000000133 0.000005062 0.000002017 37 1 0.000000170 0.000001691 0.000000683 38 1 -0.000000755 -0.000001670 -0.000000784 39 1 -0.000004590 -0.000005972 -0.000002859 40 1 -0.000003632 -0.000002568 -0.000001415 41 1 -0.000002417 -0.000002385 -0.000001193 42 1 -0.000000268 0.000000994 0.000000400 43 1 0.000002449 0.000004234 0.000001942 44 1 0.000004221 0.000002439 0.000001437 45 1 0.000003223 0.000000085 0.000000350 46 1 -0.000005230 0.000001819 0.000000114 47 1 -0.000005185 0.000005208 0.000001445 48 1 -0.000004416 0.000003599 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007648 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000049 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 2.00D-11 DEPred=-5.86D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.03890641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 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3.13377 D102 -0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.156952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902688 8.103422 6.707363 2 9 0 -1.697008 11.031338 3.033309 3 9 0 2.321684 9.168295 -0.073672 4 8 0 1.177104 8.315093 4.493237 5 7 0 1.079498 11.286955 4.980481 6 7 0 2.365766 11.070355 5.323387 7 7 0 2.157538 13.025845 4.211448 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577545 4.015305 12.028153 10 6 0 2.968081 12.140451 4.842004 11 6 0 0.976254 12.449063 4.316275 12 6 0 0.046927 10.313928 5.241098 13 6 0 0.063431 9.133617 4.239871 14 6 0 -1.258354 8.319589 4.396131 15 6 0 -1.263079 7.089968 3.487268 16 6 0 -1.428189 7.895647 5.824564 17 6 0 -2.170582 7.374878 8.072487 18 6 0 -0.877306 7.027780 7.795510 19 6 0 2.820986 4.525296 11.312738 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209776 6.269738 10.078394 22 6 0 0.686055 5.658904 10.933817 23 6 0 1.889907 5.153175 10.432329 24 6 0 2.181787 5.265541 9.070258 25 6 0 1.276011 5.876120 8.223181 26 6 0 0.193139 9.629454 2.812231 27 6 0 1.221571 9.170872 1.995448 28 6 0 1.318251 9.627097 0.694058 29 6 0 0.425104 10.532908 0.153625 30 6 0 -0.603150 11.000356 0.960303 31 6 0 -0.697125 10.542548 2.259201 32 1 0 4.028939 12.289695 4.956940 33 1 0 0.036025 12.825302 3.949042 34 1 0 0.990441 7.853047 5.328562 35 1 0 -2.085189 8.975603 4.125580 36 1 0 -2.727376 7.232338 8.982254 37 1 0 -1.128325 6.670732 10.482287 38 1 0 0.463864 5.576391 11.987638 39 1 0 3.111359 4.873645 8.683849 40 1 0 1.495457 5.957861 7.169236 41 1 0 1.937465 8.463533 2.382138 42 1 0 0.535745 10.864227 -0.867931 43 1 0 -1.327376 11.713803 0.596283 44 1 0 -0.907535 10.831630 5.209926 45 1 0 0.199399 9.921310 6.243553 46 1 0 -0.412934 6.452169 3.721834 47 1 0 -2.178831 6.518875 3.627767 48 1 0 -1.198181 7.387804 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850261 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646704 4.215435 4.784839 0.000000 5 N 5.382825 3.400853 5.619271 3.013121 0.000000 6 N 6.202797 4.663916 5.722590 3.113444 1.348698 7 N 7.487705 4.497065 5.768007 4.819942 2.185708 8 N 2.551088 5.225528 7.390167 2.792943 4.523882 9 N 9.328286 12.567929 13.213049 9.001403 10.430092 10 C 7.364991 5.124896 5.780607 4.238231 2.077108 11 C 6.296672 3.286681 5.643160 4.142627 1.342506 12 C 3.966926 2.903501 5.893536 2.414940 1.442534 13 C 3.993454 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789311 2.437398 3.822601 15 C 3.752922 3.991086 5.463539 2.909879 5.033095 16 C 1.731084 4.206653 7.104250 2.955658 4.301388 17 C 1.711817 6.243980 9.474002 4.990194 5.952132 18 C 2.538353 6.275265 8.760101 4.096680 5.467545 19 C 8.171469 11.458176 12.306790 7.973111 9.426044 20 C 3.975386 7.547053 9.487649 4.770102 6.243075 21 C 4.688072 8.632376 10.856997 6.107446 7.267972 22 C 6.059509 9.846830 11.668587 6.984091 8.201949 23 C 6.748947 10.107634 11.255385 6.765990 8.246374 24 C 6.284005 9.205119 9.942964 5.590910 7.361980 25 C 4.971931 7.896194 8.987192 4.457673 6.311169 26 C 5.204322 2.363644 3.615496 2.349790 2.869538 27 C 6.352252 3.613391 2.343398 2.640698 3.661750 28 C 7.503183 4.066421 1.344167 4.021821 4.602777 29 C 7.741323 3.611699 2.347519 4.931170 4.929031 30 C 6.834384 2.344107 3.602805 4.781377 4.367524 31 C 5.531726 1.355701 4.055130 3.669497 3.334051 32 H 8.284703 6.170112 6.161568 4.913801 3.115324 33 H 6.208101 2.657118 5.897472 4.684036 2.125844 34 H 4.137660 4.753115 5.717187 0.972676 3.452654 35 H 2.845103 2.360039 6.090269 3.348731 4.011040 36 H 2.442263 7.133303 10.547547 6.047198 6.851744 37 H 4.410330 8.650177 11.382822 6.624774 7.513579 38 H 6.752841 10.705411 12.721182 8.010945 9.060342 39 H 7.106808 9.641898 9.785795 5.757268 7.679450 40 H 4.915326 7.282712 7.965504 3.580344 5.776064 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498087 2.587781 5.970892 5.888827 43 H 7.270610 2.557633 4.499343 5.745425 5.019605 44 H 3.696765 2.323964 6.411782 3.345493 2.051406 45 H 3.625297 3.890268 6.706598 2.568939 2.057890 46 H 4.223612 4.805383 5.409375 2.567834 5.214087 47 H 3.538173 4.576883 6.401149 3.903554 5.931368 48 H 4.648463 3.724709 4.678645 3.272336 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688506 0.000000 9 N 9.807957 12.012790 7.606752 0.000000 10 C 1.318946 1.355915 6.152874 10.864169 0.000000 11 C 2.201330 1.318749 5.760657 11.720411 2.083028 12 C 2.440485 3.587388 3.289172 9.909694 3.468227 13 C 3.197766 4.419902 2.953629 9.960093 4.223814 14 C 4.643358 5.818185 2.463186 10.008023 5.714941 15 C 5.690635 6.889099 3.133013 10.287464 6.726470 16 C 4.972328 6.463630 1.301575 8.865604 6.189586 17 C 6.464716 8.097757 2.300820 7.744352 7.717031 18 C 5.742067 7.617911 1.376355 6.843681 7.046248 19 C 8.883543 11.096297 6.464995 1.159436 9.994129 20 C 6.221864 8.289711 2.455755 5.377741 7.517180 21 C 7.231143 9.255821 3.729672 4.819526 8.484328 22 C 7.973842 10.081038 4.867852 3.501386 9.183043 23 C 7.832033 10.037426 5.070809 2.586411 9.013114 24 C 6.911495 9.155924 4.228661 3.501481 8.109302 25 C 6.047846 8.245584 2.849226 4.820530 7.316918 26 C 3.619725 4.165591 4.409662 11.309557 4.257392 27 C 3.999050 4.543953 5.166954 11.523266 4.468957 28 C 4.960945 4.962653 6.509668 12.847503 5.122923 29 C 5.548104 5.067741 7.178358 13.907603 5.570621 30 C 5.277866 4.721647 6.658254 13.739230 5.396398 31 C 4.364530 4.257598 5.336225 12.502405 4.760032 32 H 2.094568 2.144718 6.883983 10.893637 1.077452 33 H 3.224338 2.147066 6.088770 12.467175 3.140598 34 H 3.498946 5.419216 1.960034 8.142843 4.746539 35 H 5.062976 5.866222 3.314876 10.914292 6.005420 36 H 7.352400 8.954759 3.340584 7.705766 8.583093 37 H 7.627555 9.513557 4.076031 5.620160 8.860652 38 H 8.843818 10.901010 5.825755 3.483337 10.020882 39 H 7.088571 9.347220 4.861746 3.484027 8.221118 40 H 5.504743 7.690466 2.492036 5.631846 6.768238 41 H 3.953469 4.920316 4.918825 10.748126 4.542338 42 H 6.459404 5.753512 8.246824 14.915404 6.336274 43 H 6.033146 5.189943 7.413491 14.629176 6.054679 44 H 3.283956 3.899514 3.763507 10.633271 4.107162 45 H 2.619190 4.195461 2.695974 8.930530 3.815040 46 H 5.622614 7.075328 2.924501 9.531902 6.711378 47 H 6.651651 7.841265 3.442860 10.486668 7.717978 48 H 5.879079 6.795458 4.132717 11.228084 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867005 3.896915 2.550008 1.529059 0.000000 16 C 5.365620 2.892142 2.503747 1.499663 2.477767 17 C 7.054010 4.644581 4.772098 3.903873 4.682838 18 C 6.703064 4.263567 4.238172 3.656466 4.325926 19 C 10.730312 8.835637 8.880663 8.881279 9.192122 20 C 7.544536 5.242684 5.249536 4.912654 5.438133 21 C 8.531866 6.310373 6.508824 6.131029 6.724966 22 C 9.485902 7.381381 7.567707 7.321291 7.829314 23 C 9.564040 7.548432 7.584620 7.508223 7.869330 24 C 8.698083 6.686278 6.540801 6.558143 6.809216 25 C 7.652277 5.486128 5.286623 5.199986 5.509018 26 C 3.290229 2.527701 1.516850 2.516212 3.004202 27 C 4.024047 3.636015 2.525889 3.554996 3.567796 28 C 4.604444 4.771119 3.793533 4.696150 4.571904 29 C 4.615525 5.106206 4.334308 5.072640 5.081039 30 C 3.981936 4.383946 3.832051 4.406895 4.702360 31 C 3.265968 3.081816 2.546878 3.134166 3.707932 32 H 3.123257 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703225 4.709221 5.898725 34 H 4.706197 2.637007 1.919493 2.478743 3.008488 35 H 4.633974 2.753437 2.157452 1.089591 2.153817 36 H 7.918488 5.584730 5.821826 4.936867 5.688525 37 H 8.708505 6.490313 6.815705 6.306895 7.008866 38 H 10.312418 8.254326 8.534758 8.253614 8.805086 39 H 9.001185 7.130215 6.869219 7.025201 7.145086 40 H 7.109476 4.979084 4.551626 4.566327 4.737940 41 H 4.533129 3.895093 2.722534 3.780232 3.653966 42 H 5.438910 6.153211 5.413662 6.115909 6.037264 43 H 4.436853 5.042089 4.676264 5.095518 5.453602 44 H 2.638818 1.086271 2.183353 2.663773 4.134488 45 H 3.272222 1.087342 2.157241 2.846669 4.213365 46 H 6.184330 4.175263 2.772264 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818615 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530787 1.466015 4.218306 0.000000 21 C 4.714147 3.014922 2.496354 3.708396 1.398922 22 C 5.964688 4.392283 3.763893 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446477 2.417718 25 C 4.140597 3.761381 2.479112 3.709048 1.398310 26 C 3.835223 6.191977 5.722554 10.257515 6.734458 27 C 4.827997 7.187677 6.529843 10.533347 7.362478 28 C 6.071486 8.466739 7.874487 11.876151 8.738686 29 C 6.522989 8.911740 8.507679 12.897962 9.517528 30 C 5.829317 8.135361 7.910536 12.681641 9.046932 31 C 4.500261 6.782293 6.560242 11.425890 7.714580 32 H 7.059792 8.502712 7.734111 10.106493 8.040402 33 H 5.473847 7.181854 7.017176 11.439848 8.010383 34 H 2.469332 4.213055 3.202402 7.087678 3.801855 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718319 2.721996 4.570514 2.155850 38 H 6.851445 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756442 4.032820 2.677116 4.580161 2.144446 41 H 4.847723 7.102204 6.268088 9.800303 6.919754 42 H 7.580171 9.971502 9.579680 13.920240 10.585969 43 H 6.474829 8.685096 8.601759 13.554555 9.808968 44 H 3.044480 4.662476 4.599504 9.534990 5.743882 45 H 2.632091 3.930156 3.455486 7.854064 4.314700 46 H 2.745149 4.782144 4.140266 8.473069 5.014234 47 H 2.699051 4.526405 4.395797 9.382500 5.560957 48 H 3.427902 5.713556 5.374888 10.150483 6.474974 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.998999 7.884248 6.673717 27 C 8.706282 9.618479 9.368539 8.137971 7.045779 28 C 10.083278 10.999950 10.732041 9.483122 8.411855 29 C 10.820292 11.833703 11.693542 10.504163 9.355610 30 C 10.279741 11.387016 11.407197 10.315782 9.085066 31 C 8.923799 10.050479 10.126110 9.084352 7.825463 32 H 8.968605 9.532330 9.245823 8.346861 7.705899 33 H 8.978017 10.028304 10.214275 9.379826 8.252088 34 H 5.148620 6.027088 5.843525 4.702636 3.516903 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909713 4.235068 5.267347 5.289227 4.294488 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285876 9.086429 8.704385 7.417399 6.422617 42 H 11.894838 12.899583 12.733647 11.524858 10.396034 43 H 10.990783 12.148264 12.253186 11.211716 9.951168 44 H 6.708182 7.877789 8.206341 7.444960 6.197149 45 H 5.311065 6.356376 6.568012 5.796233 4.630506 46 H 6.362422 7.338238 7.212573 6.061873 4.842158 47 H 6.749062 7.894649 8.044988 7.085658 5.785058 48 H 7.780549 8.868217 8.852706 7.736796 6.467255 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137121 5.136030 5.710465 6.256657 6.252339 33 H 3.395655 4.310094 4.739994 4.451028 3.559710 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039188 36 H 7.234968 8.256365 9.528703 9.938641 9.113836 37 H 8.326467 9.154187 10.513575 11.136013 10.473282 38 H 10.034376 10.646045 12.028431 12.830137 12.335316 39 H 8.099977 8.171424 9.468227 10.583381 10.535053 40 H 5.844665 6.096436 7.444638 8.443666 8.269326 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198104 5.176687 5.237493 4.263849 45 H 3.443717 4.433327 5.668800 6.124721 5.451711 46 H 3.360036 3.611560 4.716418 5.485148 5.324307 47 H 3.995878 4.610888 5.522434 5.912918 5.448101 48 H 2.664135 3.038785 3.795158 4.214827 3.949799 31 32 33 34 35 31 C 0.000000 32 H 5.715417 0.000000 33 H 2.933265 4.152841 0.000000 34 H 4.416138 5.390215 5.247600 0.000000 35 H 2.804533 7.004064 4.398965 3.488094 0.000000 36 H 7.763946 9.350283 8.015663 5.249467 5.199872 37 H 9.099233 9.418044 9.050841 5.696307 6.829037 38 H 10.984221 10.354174 10.832764 7.057176 8.936682 39 H 9.376413 8.350425 9.752176 4.963173 8.037910 40 H 7.066485 7.169721 7.724075 2.689768 5.584947 41 H 3.358345 5.063930 5.009561 3.154515 4.414017 42 H 3.376744 6.939991 5.224823 6.904382 5.947382 43 H 2.129402 6.930880 3.786198 6.532395 4.530779 44 H 2.972309 5.153516 2.540642 3.533885 2.451022 45 H 4.130951 4.682947 3.704678 2.395969 3.255689 46 H 4.353305 7.438577 6.392966 2.552155 3.054041 47 H 4.500930 8.579362 6.691773 3.836274 2.508406 48 H 3.199530 7.594387 5.775805 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263287 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304230 4.943563 4.291632 0.000000 40 H 4.769030 4.285874 4.942337 2.465912 0.000000 41 H 8.175459 8.844525 10.137688 7.346897 5.421261 42 H 10.993850 12.214008 13.900793 11.565353 9.465175 43 H 9.610830 11.099787 13.062900 11.484724 9.181665 44 H 5.522426 6.720090 8.685370 7.982309 5.776408 45 H 4.826704 5.504178 7.207134 6.317712 4.271485 46 H 5.799770 6.801711 8.358186 6.287605 3.971256 47 H 5.429591 6.936214 8.818138 7.500458 5.133919 48 H 6.718154 8.072202 9.856829 7.990624 5.625330 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715951 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371164 6.436785 6.187897 4.651745 4.332316 47 H 4.719871 6.816327 6.074714 4.766474 4.906615 48 H 3.315583 5.103887 4.705182 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839836231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6441305460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000021 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2537 2456. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2722. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1268 224. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000142 0.000005899 0.000002285 2 9 0.000003000 0.000004437 0.000002026 3 9 -0.000002847 -0.000002586 -0.000001393 4 8 -0.000001198 -0.000001347 -0.000000614 5 7 0.000005006 -0.000001270 -0.000000024 6 7 0.000004758 -0.000003822 -0.000000984 7 7 0.000007531 -0.000003158 -0.000000362 8 7 -0.000001555 0.000001346 0.000000400 9 7 -0.000003740 -0.000007593 -0.000003435 10 6 0.000006466 -0.000005007 -0.000001152 11 6 0.000006671 -0.000000917 0.000000461 12 6 0.000003203 0.000000489 0.000000575 13 6 0.000000386 0.000000791 0.000000260 14 6 -0.000001229 0.000003278 0.000001196 15 6 -0.000004208 0.000003506 0.000000922 16 6 -0.000000957 0.000003224 0.000001093 17 6 -0.000000227 0.000004189 0.000001636 18 6 -0.000001069 0.000001743 0.000000599 19 6 -0.000003167 -0.000006084 -0.000002654 20 6 -0.000001672 -0.000000191 -0.000000195 21 6 -0.000000855 0.000000039 -0.000000177 22 6 -0.000001434 -0.000001809 -0.000000927 23 6 -0.000002739 -0.000004043 -0.000001891 24 6 -0.000003534 -0.000004311 -0.000002159 25 6 -0.000003004 -0.000002390 -0.000001279 26 6 0.000000117 0.000000929 0.000000285 27 6 -0.000001368 -0.000000925 -0.000000469 28 6 -0.000001453 -0.000000881 -0.000000385 29 6 -0.000000142 0.000001050 0.000000310 30 6 0.000001358 0.000002770 0.000001290 31 6 0.000001483 0.000002607 0.000001234 32 1 0.000006792 -0.000006897 -0.000001949 33 1 0.000007091 0.000000866 0.000001184 34 1 -0.000001340 -0.000001226 -0.000000640 35 1 -0.000000144 0.000004898 0.000001918 36 1 0.000000180 0.000005072 0.000002013 37 1 0.000000231 0.000001695 0.000000687 38 1 -0.000000757 -0.000001676 -0.000000702 39 1 -0.000004526 -0.000006018 -0.000002882 40 1 -0.000003611 -0.000002603 -0.000001415 41 1 -0.000002425 -0.000002358 -0.000001228 42 1 -0.000000256 0.000001012 0.000000343 43 1 0.000002448 0.000004235 0.000001942 44 1 0.000004174 0.000002389 0.000001410 45 1 0.000003268 0.000000101 0.000000432 46 1 -0.000005251 0.000001800 0.000000099 47 1 -0.000005183 0.000005176 0.000001422 48 1 -0.000004414 0.000003572 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007593 RMS 0.000002882 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 0.000000038 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= -3.14D-11 DEPred=-1.16D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.55993092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 -0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 -0.00000 -0.00000 1.24525 D6 -0.84945 0.00000 0.00000 -0.00000 -0.00000 -0.84945 D7 -2.93283 -0.00000 0.00000 -0.00000 -0.00000 -2.93283 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00002 0.00002 -1.34610 D15 2.79844 0.00000 0.00000 0.00002 0.00002 2.79846 D16 0.75154 0.00000 0.00000 0.00002 0.00002 0.75157 D17 1.70919 0.00000 0.00000 0.00002 0.00002 1.70921 D18 -0.42944 0.00000 0.00000 0.00002 0.00002 -0.42941 D19 -2.47633 0.00000 0.00000 0.00002 0.00002 -2.47631 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.838353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902685 8.103422 6.707359 2 9 0 -1.697000 11.031338 3.033319 3 9 0 2.321689 9.168309 -0.073675 4 8 0 1.177107 8.315079 4.493231 5 7 0 1.079495 11.286950 4.980478 6 7 0 2.365773 11.070349 5.323349 7 7 0 2.157508 13.025862 4.211456 8 7 0 -0.480710 7.326349 6.511795 9 7 0 3.577537 4.015310 12.028164 10 6 0 2.968071 12.140458 4.841972 11 6 0 0.976230 12.449071 4.316299 12 6 0 0.046935 10.313913 5.241101 13 6 0 0.063437 9.133607 4.239869 14 6 0 -1.258351 8.319580 4.396127 15 6 0 -1.263075 7.089961 3.487262 16 6 0 -1.428187 7.895638 5.824559 17 6 0 -2.170581 7.374880 8.072485 18 6 0 -0.877306 7.027777 7.795507 19 6 0 2.820979 4.525299 11.312746 20 6 0 0.069021 6.385150 8.712402 21 6 0 -0.209770 6.269761 10.078398 22 6 0 0.686060 5.658929 10.933823 23 6 0 1.889902 5.153177 10.432334 24 6 0 2.181774 5.265519 9.070260 25 6 0 1.276000 5.876097 8.223180 26 6 0 0.193145 9.629452 2.812232 27 6 0 1.221576 9.170874 1.995445 28 6 0 1.318257 9.627108 0.694058 29 6 0 0.425111 10.532923 0.153632 30 6 0 -0.603142 11.000368 0.960313 31 6 0 -0.697118 10.542551 2.259208 32 1 0 4.028931 12.289705 4.956885 33 1 0 0.035990 12.825313 3.949097 34 1 0 0.990445 7.853032 5.328555 35 1 0 -2.085184 8.975596 4.125574 36 1 0 -2.727374 7.232346 8.982253 37 1 0 -1.128310 6.670774 10.482290 38 1 0 0.463876 5.576434 11.987647 39 1 0 3.111339 4.873605 8.683851 40 1 0 1.495439 5.957820 7.169233 41 1 0 1.937469 8.463531 2.382130 42 1 0 0.535753 10.864250 -0.867922 43 1 0 -1.327367 11.713819 0.596298 44 1 0 -0.907531 10.831609 5.209941 45 1 0 0.199419 9.921292 6.243553 46 1 0 -0.412934 6.452158 3.721831 47 1 0 -2.178831 6.518871 3.627757 48 1 0 -1.198172 7.387797 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646705 4.215435 4.784840 0.000000 5 N 5.382818 3.400837 5.619266 3.013130 0.000000 6 N 6.202805 4.663891 5.722549 3.113444 1.348698 7 N 7.487690 4.497039 5.768017 4.819964 2.185708 8 N 2.551088 5.225523 7.390174 2.792946 4.523885 9 N 9.328285 12.567920 13.213064 9.001406 10.430093 10 C 7.364992 5.124867 5.780577 4.238242 2.077108 11 C 6.296651 3.286664 5.643185 4.142650 1.342506 12 C 3.966919 2.903499 5.893535 2.414940 1.442534 13 C 3.993453 2.855920 4.869042 1.405148 2.493545 14 C 2.844706 3.066478 5.789314 2.437397 3.822601 15 C 3.752925 3.991091 5.463546 2.909876 5.033095 16 C 1.731084 4.206648 7.104254 2.955660 4.301388 17 C 1.711817 6.243969 9.474006 4.990195 5.952125 18 C 2.538353 6.275256 8.760107 4.096681 5.467543 19 C 8.171468 11.458167 12.306804 7.973114 9.426044 20 C 3.975386 7.547044 9.487657 4.770104 6.243073 21 C 4.688071 8.632357 10.857000 6.107442 7.267955 22 C 6.059508 9.846812 11.668592 6.984089 8.201935 23 C 6.748947 10.107624 11.255397 6.765993 8.246373 24 C 6.284005 9.205119 9.942982 5.590919 7.361995 25 C 4.971930 7.896194 8.987209 4.457682 6.311185 26 C 5.204320 2.363644 3.615496 2.349790 2.869531 27 C 6.352252 3.613391 2.343398 2.640699 3.661746 28 C 7.503183 4.066421 1.344167 4.021822 4.602768 29 C 7.741320 3.611699 2.347519 4.931171 4.929018 30 C 6.834378 2.344107 3.602805 4.781377 4.367508 31 C 5.531720 1.355701 4.055130 3.669497 3.334036 32 H 8.284710 6.170079 6.161519 4.913809 3.115324 33 H 6.208065 2.657113 5.897525 4.684063 2.125844 34 H 4.137663 4.753114 5.717190 0.972676 3.452663 35 H 2.845102 2.360039 6.090268 3.348731 4.011036 36 H 2.442264 7.133290 10.547551 6.047199 6.851735 37 H 4.410328 8.650150 11.382819 6.624766 7.513550 38 H 6.752840 10.705388 12.721184 8.010940 9.060320 39 H 7.106808 9.641903 9.785821 5.757282 7.679476 40 H 4.915326 7.282721 7.965528 3.580362 5.776096 41 H 6.501105 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498088 2.587781 5.970893 5.888813 43 H 7.270602 2.557632 4.499343 5.745425 5.019586 44 H 3.696742 2.323969 6.411788 3.345491 2.051405 45 H 3.625302 3.890271 6.706593 2.568934 2.057891 46 H 4.223612 4.805389 5.409391 2.567833 5.214092 47 H 3.538179 4.576885 6.401156 3.903553 5.931368 48 H 4.648467 3.724718 4.678648 3.272329 5.180109 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851021 6.688512 0.000000 9 N 9.807982 12.012804 7.606752 0.000000 10 C 1.318946 1.355915 6.152889 10.864200 0.000000 11 C 2.201330 1.318749 5.760655 11.720409 2.083028 12 C 2.440486 3.587388 3.289166 9.909681 3.468228 13 C 3.197758 4.419909 2.953629 9.960091 4.223811 14 C 4.643355 5.818185 2.463186 10.008024 5.714939 15 C 5.690628 6.889105 3.133014 10.287469 6.726467 16 C 4.972337 6.463629 1.301575 8.865604 6.189593 17 C 6.464731 8.097746 2.300820 7.744351 7.717038 18 C 5.742084 7.617910 1.376355 6.843681 7.046262 19 C 8.883568 11.096310 6.464995 1.159436 9.994158 20 C 6.221885 8.289714 2.455755 5.377741 7.517199 21 C 7.231152 9.255804 3.729671 4.819526 8.484333 22 C 7.973853 10.081026 4.867851 3.501386 9.183052 23 C 7.832057 10.037436 5.070810 2.586411 9.013140 24 C 6.911531 9.155954 4.228663 3.501481 8.109344 25 C 6.047882 8.245612 2.849228 4.820530 7.316958 26 C 3.619697 4.165592 4.409663 11.309558 4.257372 27 C 3.999017 4.543964 5.166959 11.523274 4.468936 28 C 4.960904 4.962657 6.509672 12.847513 5.122891 29 C 5.548060 5.067729 7.178361 13.907609 5.570579 30 C 5.277825 4.721625 6.658254 13.739230 5.396355 31 C 4.364497 4.257581 5.336224 12.502402 4.759999 32 H 2.094568 2.144718 6.884003 10.893684 1.077452 33 H 3.224338 2.147066 6.088760 12.467158 3.140598 34 H 3.498955 5.419236 1.960038 8.142844 4.746555 35 H 5.062971 5.866214 3.314876 10.914292 6.005411 36 H 7.352415 8.954742 3.340584 7.705764 8.583099 37 H 7.627553 9.513522 4.076027 5.620161 8.860642 38 H 8.843822 10.900987 5.825754 3.483337 10.020882 39 H 7.088616 9.347267 4.861748 3.484027 8.221174 40 H 5.504791 7.690513 2.492039 5.631846 6.768293 41 H 3.953443 4.920337 4.918831 10.748138 4.542329 42 H 6.459357 5.753498 8.246828 14.915411 6.336227 43 H 6.033105 5.189911 7.413489 14.629173 6.054632 44 H 3.283958 3.899511 3.763488 10.633247 4.107162 45 H 2.619199 4.195460 2.695970 8.930511 3.815044 46 H 5.622612 7.075344 2.924500 9.531907 6.711384 47 H 6.651647 7.841267 3.442864 10.486679 7.717976 48 H 5.879061 6.795461 4.132717 11.228087 6.760460 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439671 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867014 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892138 2.503747 1.499663 2.477768 17 C 7.053988 4.644569 4.772095 3.903873 4.682842 18 C 6.703053 4.263556 4.238170 3.656466 4.325929 19 C 10.730309 8.835624 8.880661 8.881280 9.192127 20 C 7.544527 5.242671 5.249533 4.912654 5.438137 21 C 8.531837 6.310349 6.508815 6.131026 6.724972 22 C 9.485876 7.381358 7.567699 7.321289 7.829320 23 C 9.564034 7.548419 7.584618 7.508223 7.869335 24 C 8.698098 6.686276 6.540806 6.558145 6.809218 25 C 7.652291 5.486128 5.286629 5.199988 5.509018 26 C 3.290242 2.527701 1.516850 2.516213 3.004206 27 C 4.024070 3.636015 2.525889 3.554998 3.567802 28 C 4.604464 4.771117 3.793533 4.696152 4.571912 29 C 4.615534 5.106204 4.334308 5.072642 5.081049 30 C 3.981934 4.383944 3.832050 4.406897 4.702368 31 C 3.265967 3.081814 2.546878 3.134167 3.707938 32 H 3.123256 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824274 3.703242 4.709223 5.898740 34 H 4.706213 2.637005 1.919493 2.478744 3.008487 35 H 4.633968 2.753439 2.157452 1.089591 2.153816 36 H 7.918461 5.584718 5.821823 4.936868 5.688530 37 H 8.708459 6.490280 6.815690 6.306890 7.008873 38 H 10.312382 8.254298 8.534746 8.253611 8.805094 39 H 9.001215 7.130221 6.869228 7.025205 7.145087 40 H 7.109511 4.979096 4.551640 4.566332 4.737937 41 H 4.533158 3.895092 2.722534 3.780234 3.653970 42 H 5.438918 6.153209 5.413662 6.115911 6.037274 43 H 4.436842 5.042087 4.676263 5.095520 5.453611 44 H 2.638813 1.086272 2.183352 2.663767 4.134484 45 H 3.272218 1.087342 2.157241 2.846675 4.213367 46 H 6.184346 4.175262 2.772267 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818626 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014922 2.496354 3.708396 1.398922 22 C 5.964687 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938416 3.753468 2.446478 2.417718 25 C 4.140599 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191975 5.722553 10.257516 6.734457 27 C 4.828000 7.187679 6.529846 10.533354 7.362482 28 C 6.071489 8.466740 7.874491 11.876159 8.738691 29 C 6.522990 8.911738 8.507679 12.897967 9.517530 30 C 5.829317 8.135355 7.910533 12.681640 9.046929 31 C 4.500260 6.782287 6.560238 11.425887 7.714575 32 H 7.059803 8.502729 7.734134 10.106538 8.040433 33 H 5.473835 7.181817 7.017151 11.439831 8.010360 34 H 2.469335 4.213058 3.202405 7.087680 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718319 2.721995 4.570514 2.155849 38 H 6.851443 5.050076 4.634566 2.667642 3.396640 39 H 6.157559 5.876123 4.619405 2.667718 3.397246 40 H 3.756445 4.032818 2.677116 4.580161 2.144446 41 H 4.847727 7.102208 6.268094 9.800314 6.919762 42 H 7.580173 9.971500 9.579681 13.920246 10.585972 43 H 6.474827 8.685089 8.601754 13.554551 9.808963 44 H 3.044464 4.662448 4.599479 9.534965 5.743856 45 H 2.632096 3.930152 3.455478 7.854046 4.314686 46 H 2.745148 4.782146 4.140267 8.473073 5.014236 47 H 2.699054 4.526414 4.395804 9.382510 5.560966 48 H 3.427902 5.713560 5.374890 10.150486 6.474976 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015424 9.053633 8.998999 7.884255 6.673725 27 C 8.706281 9.618479 9.368545 8.137984 7.045792 28 C 10.083277 10.999950 10.732048 9.483137 8.411869 29 C 10.820287 11.833699 11.693546 10.504174 9.355621 30 C 10.279730 11.387006 11.407195 10.315788 9.085073 31 C 8.923787 10.050468 10.126106 9.084356 7.825468 32 H 8.968623 9.532354 9.245865 8.346917 7.705950 33 H 8.977972 10.028263 10.214256 9.379829 8.252091 34 H 5.148618 6.027086 5.843527 4.702642 3.516911 35 H 6.802560 8.064262 8.377793 7.511426 6.139611 36 H 2.909714 4.235067 5.267345 5.289224 4.294485 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285879 9.086433 8.704395 7.417415 6.422633 42 H 11.894833 12.899580 12.733651 11.524871 10.396046 43 H 10.990769 12.148251 12.253182 11.211721 9.951173 44 H 6.708144 7.877752 8.206316 7.444946 6.197137 45 H 5.311040 6.356350 6.567994 5.796225 4.630502 46 H 6.362427 7.338244 7.212576 6.061874 4.842157 47 H 6.749076 7.894663 8.044998 7.085662 5.785061 48 H 7.780553 8.868221 8.852708 7.736796 6.467255 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137094 5.135997 5.710417 6.256599 6.252285 33 H 3.395688 4.310140 4.740043 4.451070 3.559740 34 H 3.181704 3.591622 4.973265 5.855019 5.614872 35 H 2.709830 3.938305 4.876800 4.950068 4.039187 36 H 7.234965 8.256366 9.528704 9.938638 9.113829 37 H 8.326453 9.154179 10.513567 11.136000 10.473263 38 H 10.034366 10.646042 12.028428 12.830129 12.335302 39 H 8.099990 8.171443 9.468248 10.583399 10.535066 40 H 5.844682 6.096457 7.444659 8.443685 8.269342 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899255 4.198109 5.176693 5.237500 4.263856 45 H 3.443715 4.433323 5.668795 6.124718 5.451709 46 H 3.360045 3.611572 4.716433 5.485163 5.324320 47 H 3.995881 4.610892 5.522440 5.912924 5.448107 48 H 2.664138 3.038786 3.795163 4.214837 3.949810 31 32 33 34 35 31 C 0.000000 32 H 5.715378 0.000000 33 H 2.933288 4.152841 0.000000 34 H 4.416138 5.390232 5.247616 0.000000 35 H 2.804532 7.004055 4.398959 3.488095 0.000000 36 H 7.763938 9.350301 8.015617 5.249470 5.199871 37 H 9.099213 9.418047 9.050777 5.696301 6.829030 38 H 10.984205 10.354189 10.832710 7.057172 8.936677 39 H 9.376424 8.350496 9.752196 4.963183 8.037914 40 H 7.066499 7.169785 7.724100 2.689784 5.584952 41 H 3.358345 5.063909 5.009606 3.154518 4.414017 42 H 3.376745 6.939927 5.224865 6.904384 5.947381 43 H 2.129402 6.930822 3.786216 6.532395 4.530777 44 H 2.972315 5.153517 2.540633 3.533879 2.451020 45 H 4.130950 4.682954 3.704670 2.395964 3.255700 46 H 4.353314 7.438580 6.392988 2.552153 3.054041 47 H 4.500933 8.579359 6.691779 3.836276 2.508404 48 H 3.199539 7.594370 5.775828 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769026 4.285873 4.942337 2.465912 0.000000 41 H 8.175463 8.844522 10.137690 7.346919 5.421285 42 H 10.993848 12.213995 13.900785 11.565372 9.465195 43 H 9.610820 11.099765 13.062882 11.484735 9.181679 44 H 5.522396 6.720042 8.685328 7.982304 5.776409 45 H 4.826699 5.504146 7.207103 6.317711 4.271494 46 H 5.799772 6.801717 8.358194 6.287604 3.971251 47 H 5.429602 6.936231 8.818155 7.500459 5.133915 48 H 6.718159 8.072206 9.856834 7.990623 5.625327 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658146 6.246964 4.715958 0.000000 45 H 4.478445 7.181600 6.118474 1.767023 0.000000 46 H 3.371175 6.436801 6.187910 4.651740 4.332314 47 H 4.719874 6.816334 6.074719 4.766468 4.906621 48 H 3.315579 5.103897 4.705195 4.427660 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388970 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843992960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6445462094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000022 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3444 3303. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2724 401. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 0.000005905 0.000002337 2 9 0.000002963 0.000004364 0.000002083 3 9 -0.000002906 -0.000002579 -0.000001318 4 8 -0.000001065 -0.000001422 -0.000000743 5 7 0.000004910 -0.000001382 0.000000109 6 7 0.000004524 -0.000003734 -0.000000986 7 7 0.000007794 -0.000003109 -0.000000520 8 7 -0.000001530 0.000001328 0.000000346 9 7 -0.000003729 -0.000007599 -0.000003449 10 6 0.000006504 -0.000004893 -0.000001051 11 6 0.000006540 -0.000001235 0.000000423 12 6 0.000003357 0.000000744 0.000000637 13 6 0.000000139 0.000000815 0.000000387 14 6 -0.000001165 0.000003267 0.000001074 15 6 -0.000004201 0.000003461 0.000000836 16 6 -0.000000782 0.000003300 0.000001275 17 6 -0.000000243 0.000004194 0.000001647 18 6 -0.000001062 0.000001852 0.000000459 19 6 -0.000003068 -0.000006145 -0.000002536 20 6 -0.000001649 -0.000000222 -0.000000322 21 6 -0.000000867 0.000000025 -0.000000076 22 6 -0.000001487 -0.000001866 -0.000000815 23 6 -0.000002785 -0.000004007 -0.000001988 24 6 -0.000003478 -0.000004279 -0.000002193 25 6 -0.000003035 -0.000002367 -0.000001287 26 6 0.000000131 0.000000786 0.000000392 27 6 -0.000001379 -0.000000918 -0.000000504 28 6 -0.000001445 -0.000000795 -0.000000561 29 6 -0.000000123 0.000000953 0.000000401 30 6 0.000001349 0.000002774 0.000001248 31 6 0.000001484 0.000002681 0.000001211 32 1 0.000006815 -0.000006924 -0.000001917 33 1 0.000007064 0.000000947 0.000001119 34 1 -0.000001401 -0.000001228 -0.000000629 35 1 -0.000000120 0.000004905 0.000001895 36 1 0.000000141 0.000005052 0.000001983 37 1 0.000000204 0.000001655 0.000000681 38 1 -0.000000745 -0.000001704 -0.000000746 39 1 -0.000004540 -0.000005987 -0.000002847 40 1 -0.000003610 -0.000002566 -0.000001420 41 1 -0.000002385 -0.000002401 -0.000001194 42 1 -0.000000255 0.000000997 0.000000368 43 1 0.000002459 0.000004229 0.000001933 44 1 0.000004242 0.000002455 0.000001451 45 1 0.000003216 0.000000077 0.000000361 46 1 -0.000005234 0.000001808 0.000000106 47 1 -0.000005190 0.000005199 0.000001443 48 1 -0.000004416 0.000003587 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007794 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000062 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 1.86D-11 DEPred=-9.84D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.21897336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.570936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103415 6.707365 2 9 0 -1.697012 11.031342 3.033304 3 9 0 2.321673 9.168281 -0.073675 4 8 0 1.177101 8.315101 4.493239 5 7 0 1.079505 11.286956 4.980482 6 7 0 2.365766 11.070355 5.323415 7 7 0 2.157568 13.025829 4.211442 8 7 0 -0.480709 7.326369 6.511803 9 7 0 3.577552 4.015308 12.028150 10 6 0 2.968096 12.140440 4.842027 11 6 0 0.976280 12.449054 4.316256 12 6 0 0.046925 10.313938 5.241095 13 6 0 0.063427 9.133624 4.239872 14 6 0 -1.258358 8.319597 4.396136 15 6 0 -1.263086 7.089977 3.487271 16 6 0 -1.428190 7.895653 5.824568 17 6 0 -2.170586 7.374869 8.072487 18 6 0 -0.877307 7.027780 7.795511 19 6 0 2.820992 4.525299 11.312735 20 6 0 0.069024 6.385153 8.712403 21 6 0 -0.209788 6.269710 10.078390 22 6 0 0.686044 5.658876 10.933811 23 6 0 1.889911 5.153178 10.432328 24 6 0 2.181804 5.265573 9.070262 25 6 0 1.276026 5.876152 8.223186 26 6 0 0.193134 9.629456 2.812230 27 6 0 1.221565 9.170869 1.995447 28 6 0 1.318242 9.627088 0.694055 29 6 0 0.425095 10.532896 0.153619 30 6 0 -0.603158 11.000349 0.960297 31 6 0 -0.697131 10.542547 2.259197 32 1 0 4.028951 12.289679 4.956980 33 1 0 0.036059 12.825293 3.949002 34 1 0 0.990438 7.853057 5.328566 35 1 0 -2.085193 8.975612 4.125586 36 1 0 -2.727382 7.232322 8.982252 37 1 0 -1.128348 6.670679 10.482279 38 1 0 0.463843 5.576340 11.987628 39 1 0 3.111388 4.873701 8.683856 40 1 0 1.495482 5.957915 7.169245 41 1 0 1.937458 8.463532 2.382139 42 1 0 0.535734 10.864211 -0.867939 43 1 0 -1.327385 11.713794 0.596274 44 1 0 -0.907534 10.831647 5.209915 45 1 0 0.199387 9.921323 6.243552 46 1 0 -0.412939 6.452178 3.721833 47 1 0 -2.178837 6.518882 3.627776 48 1 0 -1.198195 7.387813 2.442304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850272 0.000000 3 F 8.626148 5.410559 0.000000 4 O 4.646706 4.215436 4.784837 0.000000 5 N 5.382839 3.400865 5.619276 3.013113 0.000000 6 N 6.202798 4.663935 5.722622 3.113445 1.348698 7 N 7.487725 4.497085 5.768000 4.819925 2.185708 8 N 2.551088 5.225531 7.390163 2.792942 4.523877 9 N 9.328287 12.567935 13.213044 9.001403 10.430088 10 C 7.364999 5.124920 5.780632 4.238222 2.077108 11 C 6.296698 3.286694 5.643141 4.142610 1.342506 12 C 3.966939 2.903502 5.893538 2.414940 1.442534 13 C 3.993459 2.855921 4.869041 1.405149 2.493543 14 C 2.844706 3.066478 5.789309 2.437398 3.822602 15 C 3.752915 3.991082 5.463532 2.909882 5.033095 16 C 1.731084 4.206657 7.104247 2.955657 4.301389 17 C 1.711817 6.243991 9.473999 4.990195 5.952143 18 C 2.538354 6.275272 8.760098 4.096680 5.467548 19 C 8.171470 11.458182 12.306785 7.973112 9.426040 20 C 3.975387 7.547060 9.487644 4.770102 6.243075 21 C 4.688072 8.632393 10.856999 6.107454 7.267991 22 C 6.059509 9.846845 11.668588 6.984098 8.201965 23 C 6.748948 10.107640 11.255379 6.765991 8.246370 24 C 6.284006 9.205116 9.942951 5.590902 7.361958 25 C 4.971931 7.896190 8.987179 4.457663 6.311145 26 C 5.204327 2.363644 3.615496 2.349789 2.869543 27 C 6.352253 3.613391 2.343398 2.640697 3.661753 28 C 7.503184 4.066421 1.344167 4.021820 4.602783 29 C 7.741326 3.611699 2.347519 4.931169 4.929043 30 C 6.834390 2.344107 3.602805 4.781376 4.367538 31 C 5.531733 1.355701 4.055129 3.669497 3.334062 32 H 8.284706 6.170138 6.161608 4.913795 3.115324 33 H 6.208137 2.657122 5.897431 4.684015 2.125843 34 H 4.137660 4.753115 5.717185 0.972676 3.452645 35 H 2.845103 2.360040 6.090270 3.348731 4.011044 36 H 2.442263 7.133315 10.547545 6.047200 6.851759 37 H 4.410330 8.650202 11.382831 6.624788 7.513615 38 H 6.752841 10.705432 12.721188 8.010956 9.060369 39 H 7.106809 9.641887 9.785777 5.757254 7.679413 40 H 4.915327 7.282698 7.965484 3.580321 5.776020 41 H 6.501101 4.497448 2.583663 2.248760 3.931818 42 H 8.765272 4.498087 2.587781 5.970892 5.888839 43 H 7.270617 2.557632 4.499343 5.745424 5.019620 44 H 3.696791 2.323960 6.411777 3.345493 2.051406 45 H 3.625301 3.890265 6.706603 2.568942 2.057889 46 H 4.223607 4.805378 5.409362 2.567835 5.214083 47 H 3.538160 4.576882 6.401144 3.903555 5.931369 48 H 4.648455 3.724702 4.678642 3.272343 5.180114 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.850991 6.688499 0.000000 9 N 9.807934 12.012775 7.606753 0.000000 10 C 1.318946 1.355915 6.152860 10.864141 0.000000 11 C 2.201330 1.318749 5.760655 11.720409 2.083028 12 C 2.440485 3.587388 3.289175 9.909702 3.468227 13 C 3.197773 4.419897 2.953629 9.960095 4.223817 14 C 4.643360 5.818186 2.463186 10.008025 5.714943 15 C 5.690641 6.889095 3.133015 10.287466 6.726472 16 C 4.972322 6.463632 1.301575 8.865605 6.189582 17 C 6.464711 8.097773 2.300819 7.744353 7.717032 18 C 5.742054 7.617914 1.376355 6.843682 7.046239 19 C 8.883521 11.096284 6.464996 1.159436 9.994102 20 C 6.221847 8.289707 2.455755 5.377742 7.517164 21 C 7.231144 9.255841 3.729674 4.819527 8.484333 22 C 7.973839 10.081052 4.867854 3.501387 9.183042 23 C 7.832012 10.037415 5.070810 2.586412 9.013089 24 C 6.911454 9.155888 4.228660 3.501482 8.109255 25 C 6.047805 8.245549 2.849224 4.820530 7.316873 26 C 3.619747 4.165590 4.409661 11.309558 4.257408 27 C 3.999076 4.543946 5.166951 11.523264 4.468974 28 C 4.960978 4.962652 6.509665 12.847501 5.122950 29 C 5.548140 5.067751 7.178356 13.907603 5.570656 30 C 5.277898 4.721665 6.658254 13.739232 5.396432 31 C 4.364556 4.257611 5.336226 12.502408 4.760058 32 H 2.094568 2.144718 6.883965 10.893596 1.077452 33 H 3.224338 2.147066 6.088774 12.467182 3.140598 34 H 3.498936 5.419199 1.960032 8.142843 4.746525 35 H 5.062981 5.866230 3.314876 10.914294 6.005426 36 H 7.352396 8.954780 3.340584 7.705768 8.583096 37 H 7.627573 9.513600 4.076034 5.620161 8.860677 38 H 8.843825 10.901040 5.825757 3.483338 10.020894 39 H 7.088514 9.347163 4.861744 3.484027 8.221051 40 H 5.504682 7.690407 2.492033 5.631846 6.768171 41 H 3.953489 4.920300 4.918821 10.748122 4.542346 42 H 6.459441 5.753525 8.246822 14.915402 6.336312 43 H 6.033178 5.189968 7.413491 14.629179 6.054717 44 H 3.283954 3.899517 3.763518 10.633287 4.107162 45 H 2.619184 4.195462 2.695974 8.930542 3.815036 46 H 5.622617 7.075316 2.924506 9.531907 6.711374 47 H 6.651654 7.841264 3.442859 10.486666 7.717980 48 H 5.879093 6.795456 4.132720 11.228089 6.760481 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439652 1.547857 0.000000 14 C 4.695999 2.528857 1.560184 0.000000 15 C 5.866999 3.896916 2.550007 1.529059 0.000000 16 C 5.365625 2.892146 2.503748 1.499663 2.477767 17 C 7.054033 4.644595 4.772103 3.903873 4.682832 18 C 6.703074 4.263576 4.238175 3.656466 4.325925 19 C 10.730311 8.835645 8.880666 8.881281 9.192124 20 C 7.544542 5.242693 5.249539 4.912655 5.438133 21 C 8.531895 6.310397 6.508835 6.131031 6.724962 22 C 9.485925 7.381402 7.567717 7.321293 7.829311 23 C 9.564040 7.548440 7.584623 7.508224 7.869332 24 C 8.698060 6.686271 6.540796 6.558142 6.809222 25 C 7.652254 5.486119 5.286616 5.199984 5.509024 26 C 3.290219 2.527702 1.516850 2.516211 3.004199 27 C 4.024029 3.636016 2.525888 3.554995 3.567792 28 C 4.604429 4.771120 3.793533 4.696148 4.571898 29 C 4.615518 5.106208 4.334308 5.072638 5.081032 30 C 3.981938 4.383948 3.832051 4.406894 4.702353 31 C 3.265970 3.081817 2.546878 3.134166 3.707926 32 H 3.123257 4.454302 5.118624 6.635642 7.563241 33 H 1.077240 2.824274 3.703211 4.709219 5.898714 34 H 4.706182 2.637006 1.919493 2.478743 3.008492 35 H 4.633980 2.753435 2.157452 1.089591 2.153816 36 H 7.918517 5.584746 5.821832 4.936867 5.688518 37 H 8.708554 6.490349 6.815723 6.306899 7.008859 38 H 10.312456 8.254355 8.534772 8.253617 8.805081 39 H 9.001144 7.130198 6.869207 7.025199 7.145096 40 H 7.109430 4.979058 4.551608 4.566324 4.737952 41 H 4.533107 3.895093 2.722533 3.780230 3.653964 42 H 5.438905 6.153213 5.413662 6.115907 6.037256 43 H 4.436862 5.042091 4.676264 5.095517 5.453594 44 H 2.638822 1.086271 2.183353 2.663778 4.134491 45 H 3.272225 1.087342 2.157241 2.846664 4.213363 46 H 6.184317 4.175263 2.772263 2.157932 1.088373 47 H 6.752459 4.686071 3.498469 2.163384 1.088343 48 H 5.818608 4.236244 2.805494 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598114 5.684249 0.000000 20 C 3.586481 2.530787 1.466015 4.218307 0.000000 21 C 4.714148 3.014921 2.496354 3.708397 1.398922 22 C 5.964690 4.392282 3.763893 2.446750 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521223 4.938419 3.753468 2.446478 2.417718 25 C 4.140596 3.761382 2.479112 3.709049 1.398310 26 C 3.835224 6.191981 5.722556 10.257516 6.734459 27 C 4.827995 7.187678 6.529842 10.533345 7.362476 28 C 6.071485 8.466739 7.874486 11.876148 8.738684 29 C 6.522988 8.911742 8.507679 12.897962 9.517528 30 C 5.829318 8.135366 7.910539 12.681643 9.046934 31 C 4.500263 6.782300 6.560246 11.425893 7.714583 32 H 7.059785 8.502706 7.734094 10.106454 8.040377 33 H 5.473858 7.181889 7.017195 11.439857 8.010399 34 H 2.469331 4.213055 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326822 9.773999 5.691223 36 H 3.478344 1.076111 2.207480 6.598756 2.934348 37 H 4.825427 2.718316 2.721997 4.570514 2.155850 38 H 6.851446 5.050075 4.634567 2.667642 3.396640 39 H 6.157556 5.876126 4.619405 2.667718 3.397246 40 H 3.756440 4.032822 2.677116 4.580161 2.144446 41 H 4.847720 7.102202 6.268085 9.800299 6.919750 42 H 7.580170 9.971504 9.579680 13.920239 10.585969 43 H 6.474830 8.685103 8.601763 13.554558 9.808972 44 H 3.044494 4.662502 4.599524 9.535006 5.743901 45 H 2.632089 3.930165 3.455494 7.854076 4.314709 46 H 2.745150 4.782141 4.140267 8.473074 5.014236 47 H 2.699049 4.526393 4.395791 9.382498 5.560952 48 H 3.427901 5.713551 5.374888 10.150487 6.474975 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409214 2.782585 2.404133 1.382309 0.000000 26 C 8.015442 9.053648 8.999000 7.884240 6.673708 27 C 8.706288 9.618483 9.368537 8.137961 7.045769 28 C 10.083284 10.999954 10.732038 9.483112 8.411844 29 C 10.820300 11.833710 11.693541 10.504153 9.355600 30 C 10.279752 11.387026 11.407199 10.315775 9.085058 31 C 8.923812 10.050490 10.126113 9.084346 7.825456 32 H 8.968600 9.532318 9.245788 8.346803 7.705844 33 H 8.978057 10.028338 10.214286 9.379813 8.252074 34 H 5.148627 6.027094 5.843525 4.702629 3.516893 35 H 6.802567 8.064268 8.377795 7.511423 6.139606 36 H 2.909711 4.235067 5.267348 5.289230 4.294491 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285879 9.086431 8.704381 7.417387 6.422605 42 H 11.894846 12.899590 12.733645 11.524849 10.396024 43 H 10.990796 12.148276 12.253189 11.211710 9.951161 44 H 6.708216 7.877819 8.206358 7.444962 6.197150 45 H 5.311090 6.356399 6.568023 5.796229 4.630498 46 H 6.362419 7.338237 7.212577 6.061882 4.842168 47 H 6.749049 7.894637 8.044985 7.085663 5.785064 48 H 7.780546 8.868216 8.852710 7.736803 6.467262 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137143 5.136056 5.710505 6.256704 6.252382 33 H 3.395629 4.310059 4.739956 4.450995 3.559688 34 H 3.181702 3.591619 4.973262 5.855017 5.614870 35 H 2.709832 3.938307 4.876803 4.950071 4.039189 36 H 7.234972 8.256366 9.528704 9.938644 9.113842 37 H 8.326484 9.154199 10.513587 11.136028 10.473301 38 H 10.034389 10.646054 12.028440 12.830149 12.335332 39 H 8.099963 8.171408 9.468210 10.583365 10.535039 40 H 5.844647 6.096416 7.444618 8.443648 8.269309 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899246 4.198100 5.176682 5.237488 4.263844 45 H 3.443718 4.433331 5.668804 6.124724 5.451712 46 H 3.360029 3.611549 4.716406 5.485135 5.324296 47 H 3.995876 4.610885 5.522430 5.912912 5.448097 48 H 2.664133 3.038784 3.795154 4.214819 3.949789 31 32 33 34 35 31 C 0.000000 32 H 5.715449 0.000000 33 H 2.933247 4.152841 0.000000 34 H 4.416138 5.390200 5.247586 0.000000 35 H 2.804534 7.004072 4.398970 3.488093 0.000000 36 H 7.763954 9.350279 8.015705 5.249468 5.199872 37 H 9.099253 9.418060 9.050903 5.696318 6.829042 38 H 10.984237 10.354175 10.832813 7.057185 8.936685 39 H 9.376400 8.350346 9.752144 4.963161 8.037907 40 H 7.066469 7.169646 7.724038 2.689746 5.584943 41 H 3.358345 5.063947 5.009525 3.154514 4.414018 42 H 3.376744 6.940044 5.224791 6.904381 5.947383 43 H 2.129402 6.930926 3.786184 6.532395 4.530779 44 H 2.972303 5.153515 2.540648 3.533889 2.451024 45 H 4.130951 4.682942 3.704684 2.395972 3.255681 46 H 4.353296 7.438575 6.392949 2.552160 3.054041 47 H 4.500927 8.579366 6.691769 3.836276 2.508407 48 H 3.199522 7.594402 5.775787 3.651996 2.478166 36 37 38 39 40 36 H 0.000000 37 H 2.263279 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304234 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175457 8.844533 10.137694 7.346879 5.421240 42 H 10.993853 12.214023 13.900805 11.565336 9.465156 43 H 9.610838 11.099808 13.062917 11.484710 9.181649 44 H 5.522455 6.720137 8.685409 7.982300 5.776394 45 H 4.826715 5.504215 7.207165 6.317699 4.271460 46 H 5.799765 6.801705 8.358183 6.287618 3.971274 47 H 5.429577 6.936194 8.818122 7.500469 5.133937 48 H 6.718147 8.072197 9.856826 7.990634 5.625342 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658140 6.246951 4.715946 0.000000 45 H 4.478455 7.181607 6.118475 1.767023 0.000000 46 H 3.371155 6.436771 6.187886 4.651748 4.332317 47 H 4.719868 6.816321 6.074709 4.766478 4.906611 48 H 3.315586 5.103878 4.705171 4.427657 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388961 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6834857290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6436326637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000041 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2242 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000181 0.000005891 0.000002284 2 9 0.000002957 0.000004496 0.000002037 3 9 -0.000002888 -0.000002558 -0.000001366 4 8 -0.000001267 -0.000001331 -0.000000557 5 7 0.000005058 -0.000001281 -0.000000094 6 7 0.000005023 -0.000003885 -0.000000867 7 7 0.000007383 -0.000003251 -0.000000200 8 7 -0.000001526 0.000001311 0.000000411 9 7 -0.000003760 -0.000007571 -0.000003444 10 6 0.000006390 -0.000005067 -0.000001268 11 6 0.000006689 -0.000000564 0.000000346 12 6 0.000003055 0.000000347 0.000000570 13 6 0.000000575 0.000000729 0.000000313 14 6 -0.000001249 0.000003269 0.000001270 15 6 -0.000004198 0.000003519 0.000000951 16 6 -0.000001043 0.000003200 0.000001067 17 6 -0.000000252 0.000004192 0.000001608 18 6 -0.000001126 0.000001750 0.000000592 19 6 -0.000003182 -0.000006085 -0.000002674 20 6 -0.000001661 -0.000000186 -0.000000176 21 6 -0.000000841 0.000000016 -0.000000137 22 6 -0.000001377 -0.000001807 -0.000000946 23 6 -0.000002787 -0.000004010 -0.000001912 24 6 -0.000003570 -0.000004327 -0.000002141 25 6 -0.000002912 -0.000002440 -0.000001266 26 6 0.000000122 0.000000942 0.000000310 27 6 -0.000001262 -0.000000963 -0.000000585 28 6 -0.000001469 -0.000000883 -0.000000367 29 6 -0.000000115 0.000001054 0.000000311 30 6 0.000001431 0.000002761 0.000001175 31 6 0.000001422 0.000002640 0.000001226 32 1 0.000006786 -0.000006906 -0.000001955 33 1 0.000007065 0.000000814 0.000001199 34 1 -0.000001342 -0.000001184 -0.000000685 35 1 -0.000000165 0.000004911 0.000001907 36 1 0.000000195 0.000005082 0.000002023 37 1 0.000000228 0.000001733 0.000000703 38 1 -0.000000747 -0.000001658 -0.000000704 39 1 -0.000004536 -0.000006023 -0.000002879 40 1 -0.000003614 -0.000002617 -0.000001411 41 1 -0.000002445 -0.000002340 -0.000001230 42 1 -0.000000261 0.000001007 0.000000371 43 1 0.000002437 0.000004240 0.000001951 44 1 0.000004150 0.000002375 0.000001395 45 1 0.000003293 0.000000113 0.000000460 46 1 -0.000005256 0.000001800 0.000000100 47 1 -0.000005177 0.000005172 0.000001414 48 1 -0.000004410 0.000003568 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007571 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000081 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= -2.59D-11 DEPred=-3.57D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.33906247D-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: 0.44951 0.55049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 -0.00000 0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 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-0.00000 0.00096 D98 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D105 0.02857 0.00000 -0.00000 0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 -0.00000 0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.826343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902688 8.103419 6.707362 2 9 0 -1.697005 11.031340 3.033312 3 9 0 2.321682 9.168296 -0.073675 4 8 0 1.177104 8.315089 4.493235 5 7 0 1.079499 11.286953 4.980480 6 7 0 2.365769 11.070353 5.323380 7 7 0 2.157534 13.025848 4.211450 8 7 0 -0.480709 7.326358 6.511798 9 7 0 3.577544 4.015308 12.028157 10 6 0 2.968082 12.140450 4.841998 11 6 0 0.976252 12.449063 4.316280 12 6 0 0.046930 10.313925 5.241098 13 6 0 0.063432 9.133615 4.239870 14 6 0 -1.258354 8.319587 4.396131 15 6 0 -1.263080 7.089968 3.487266 16 6 0 -1.428188 7.895645 5.824563 17 6 0 -2.170582 7.374876 8.072486 18 6 0 -0.877306 7.027778 7.795509 19 6 0 2.820985 4.525298 11.312741 20 6 0 0.069023 6.385151 8.712402 21 6 0 -0.209777 6.269740 10.078394 22 6 0 0.686053 5.658906 10.933818 23 6 0 1.889906 5.153177 10.432331 24 6 0 2.181787 5.265542 9.070261 25 6 0 1.276011 5.876121 8.223182 26 6 0 0.193140 9.629454 2.812231 27 6 0 1.221571 9.170872 1.995446 28 6 0 1.318251 9.627099 0.694056 29 6 0 0.425104 10.532911 0.153626 30 6 0 -0.603149 11.000359 0.960305 31 6 0 -0.697124 10.542549 2.259202 32 1 0 4.028939 12.289695 4.956929 33 1 0 0.036020 12.825304 3.949053 34 1 0 0.990442 7.853044 5.328560 35 1 0 -2.085188 8.975603 4.125580 36 1 0 -2.727377 7.232336 8.982253 37 1 0 -1.128326 6.670733 10.482286 38 1 0 0.463862 5.576394 11.987639 39 1 0 3.111360 4.873646 8.683852 40 1 0 1.495458 5.957861 7.169238 41 1 0 1.937464 8.463532 2.382134 42 1 0 0.535745 10.864232 -0.867930 43 1 0 -1.327375 11.713807 0.596286 44 1 0 -0.907533 10.831626 5.209929 45 1 0 0.199404 9.921306 6.243553 46 1 0 -0.412936 6.452167 3.721832 47 1 0 -2.178833 6.518876 3.627765 48 1 0 -1.198182 7.387804 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850261 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646705 4.215436 4.784839 0.000000 5 N 5.382827 3.400849 5.619271 3.013123 0.000000 6 N 6.202801 4.663911 5.722583 3.113445 1.348698 7 N 7.487705 4.497060 5.768010 4.819947 2.185708 8 N 2.551088 5.225527 7.390169 2.792944 4.523882 9 N 9.328286 12.567928 13.213055 9.001405 10.430091 10 C 7.364994 5.124891 5.780603 4.238233 2.077108 11 C 6.296671 3.286677 5.643165 4.142631 1.342506 12 C 3.966927 2.903500 5.893536 2.414940 1.442534 13 C 3.993455 2.855921 4.869042 1.405149 2.493544 14 C 2.844706 3.066478 5.789311 2.437398 3.822601 15 C 3.752920 3.991087 5.463540 2.909879 5.033095 16 C 1.731084 4.206653 7.104251 2.955659 4.301389 17 C 1.711817 6.243979 9.474003 4.990195 5.952132 18 C 2.538353 6.275263 8.760103 4.096680 5.467545 19 C 8.171469 11.458174 12.306795 7.973113 9.426043 20 C 3.975386 7.547052 9.487651 4.770103 6.243074 21 C 4.688071 8.632373 10.856999 6.107447 7.267971 22 C 6.059508 9.846827 11.668590 6.984093 8.201948 23 C 6.748947 10.107632 11.255389 6.765992 8.246372 24 C 6.284005 9.205118 9.942969 5.590912 7.361979 25 C 4.971931 7.896193 8.987196 4.457674 6.311168 26 C 5.204323 2.363644 3.615496 2.349790 2.869537 27 C 6.352253 3.613391 2.343398 2.640698 3.661750 28 C 7.503183 4.066421 1.344167 4.021821 4.602776 29 C 7.741323 3.611699 2.347519 4.931170 4.929029 30 C 6.834383 2.344107 3.602805 4.781377 4.367521 31 C 5.531726 1.355701 4.055130 3.669497 3.334048 32 H 8.284707 6.170105 6.161561 4.913803 3.115324 33 H 6.208097 2.657116 5.897482 4.684041 2.125844 34 H 4.137661 4.753115 5.717188 0.972676 3.452655 35 H 2.845103 2.360040 6.090269 3.348731 4.011040 36 H 2.442263 7.133302 10.547548 6.047199 6.851745 37 H 4.410329 8.650173 11.382824 6.624775 7.513577 38 H 6.752840 10.705408 12.721185 8.010947 9.060341 39 H 7.106808 9.641897 9.785801 5.757270 7.679449 40 H 4.915326 7.282712 7.965509 3.580345 5.776063 41 H 6.501103 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888825 43 H 7.270609 2.557632 4.499343 5.745425 5.019601 44 H 3.696763 2.323965 6.411783 3.345492 2.051406 45 H 3.625301 3.890268 6.706598 2.568938 2.057890 46 H 4.223610 4.805384 5.409378 2.567834 5.214088 47 H 3.538171 4.576884 6.401150 3.903554 5.931368 48 H 4.648462 3.724711 4.678646 3.272335 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688506 0.000000 9 N 9.807961 12.012792 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864174 0.000000 11 C 2.201330 1.318749 5.760655 11.720410 2.083028 12 C 2.440485 3.587388 3.289170 9.909691 3.468227 13 C 3.197765 4.419903 2.953629 9.960093 4.223814 14 C 4.643358 5.818186 2.463186 10.008025 5.714941 15 C 5.690634 6.889101 3.133014 10.287468 6.726470 16 C 4.972330 6.463630 1.301575 8.865605 6.189588 17 C 6.464721 8.097757 2.300820 7.744352 7.717034 18 C 5.742070 7.617911 1.376355 6.843681 7.046251 19 C 8.883547 11.096298 6.464996 1.159436 9.994133 20 C 6.221867 8.289711 2.455755 5.377742 7.517183 21 C 7.231147 9.255819 3.729672 4.819526 8.484331 22 C 7.973846 10.081037 4.867852 3.501387 9.183046 23 C 7.832037 10.037427 5.070810 2.586412 9.013117 24 C 6.911497 9.155926 4.228661 3.501482 8.109305 25 C 6.047848 8.245585 2.849226 4.820530 7.316921 26 C 3.619720 4.165591 4.409662 11.309559 4.257389 27 C 3.999045 4.543956 5.166955 11.523269 4.468954 28 C 4.960939 4.962655 6.509669 12.847507 5.122919 29 C 5.548097 5.067739 7.178359 13.907606 5.570615 30 C 5.277859 4.721643 6.658255 13.739231 5.396390 31 C 4.364524 4.257595 5.336225 12.502405 4.760026 32 H 2.094568 2.144718 6.883986 10.893645 1.077452 33 H 3.224338 2.147066 6.088767 12.467170 3.140598 34 H 3.498947 5.419219 1.960035 8.142844 4.746542 35 H 5.062976 5.866221 3.314876 10.914293 6.005418 36 H 7.352405 8.954758 3.340584 7.705766 8.583096 37 H 7.627559 9.513555 4.076030 5.620161 8.860655 38 H 8.843822 10.901009 5.825755 3.483337 10.020885 39 H 7.088572 9.347222 4.861746 3.484027 8.221121 40 H 5.504744 7.690467 2.492037 5.631846 6.768241 41 H 3.953465 4.920321 4.918826 10.748131 4.542338 42 H 6.459396 5.753511 8.246825 14.915407 6.336267 43 H 6.033139 5.189937 7.413490 14.629176 6.054671 44 H 3.283956 3.899513 3.763502 10.633265 4.107162 45 H 2.619192 4.195461 2.695972 8.930525 3.815040 46 H 5.622615 7.075332 2.924502 9.531907 6.711380 47 H 6.651651 7.841266 3.442862 10.486673 7.717978 48 H 5.879076 6.795459 4.132718 11.228088 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054008 4.644580 4.772099 3.903873 4.682838 18 C 6.703062 4.263565 4.238172 3.656466 4.325927 19 C 10.730311 8.835634 8.880663 8.881280 9.192126 20 C 7.544534 5.242681 5.249536 4.912654 5.438135 21 C 8.531862 6.310370 6.508824 6.131028 6.724968 22 C 9.485898 7.381377 7.567707 7.321291 7.829316 23 C 9.564037 7.548429 7.584620 7.508223 7.869333 24 C 8.698082 6.686274 6.540801 6.558144 6.809219 25 C 7.652275 5.486125 5.286623 5.199986 5.509021 26 C 3.290232 2.527701 1.516850 2.516212 3.004203 27 C 4.024051 3.636015 2.525889 3.554996 3.567797 28 C 4.604449 4.771119 3.793533 4.696151 4.571906 29 C 4.615527 5.106206 4.334308 5.072640 5.081041 30 C 3.981936 4.383946 3.832051 4.406895 4.702361 31 C 3.265968 3.081816 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703227 4.709221 5.898727 34 H 4.706199 2.637006 1.919493 2.478744 3.008489 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918485 5.584730 5.821827 4.936867 5.688525 37 H 8.708500 6.490310 6.815704 6.306894 7.008867 38 H 10.312414 8.254323 8.534758 8.253614 8.805088 39 H 9.001185 7.130212 6.869219 7.025203 7.145090 40 H 7.109476 4.979081 4.551626 4.566328 4.737944 41 H 4.533135 3.895093 2.722534 3.780232 3.653967 42 H 5.438913 6.153211 5.413662 6.115909 6.037265 43 H 4.436851 5.042089 4.676264 5.095519 5.453603 44 H 2.638817 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184333 4.175263 2.772265 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818617 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714146 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195420 4.257279 1.426976 2.791332 24 C 5.521224 4.938417 3.753468 2.446478 2.417718 25 C 4.140597 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191977 5.722555 10.257516 6.734458 27 C 4.827998 7.187678 6.529844 10.533350 7.362480 28 C 6.071487 8.466740 7.874489 11.876155 8.738688 29 C 6.522989 8.911740 8.507679 12.897965 9.517529 30 C 5.829318 8.135360 7.910536 12.681642 9.046931 31 C 4.500261 6.782293 6.560242 11.425890 7.714579 32 H 7.059795 8.502717 7.734116 10.106500 8.040408 33 H 5.473845 7.181849 7.017171 11.439843 8.010377 34 H 2.469333 4.213057 3.202403 7.087679 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825423 2.718318 2.721996 4.570514 2.155850 38 H 6.851444 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876124 4.619405 2.667718 3.397246 40 H 3.756443 4.032820 2.677116 4.580161 2.144446 41 H 4.847724 7.102205 6.268090 9.800308 6.919757 42 H 7.580172 9.971502 9.579680 13.920243 10.585970 43 H 6.474828 8.685095 8.601758 13.554555 9.808967 44 H 3.044477 4.662472 4.599499 9.534984 5.743876 45 H 2.632093 3.930158 3.455485 7.854060 4.314697 46 H 2.745149 4.782144 4.140267 8.473073 5.014236 47 H 2.699052 4.526405 4.395798 9.382504 5.560960 48 H 3.427902 5.713556 5.374889 10.150487 6.474976 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.999000 7.884249 6.673718 27 C 8.706284 9.618481 9.368542 8.137974 7.045782 28 C 10.083280 10.999952 10.732044 9.483126 8.411858 29 C 10.820293 11.833704 11.693544 10.504165 9.355612 30 C 10.279740 11.387015 11.407197 10.315783 9.085067 31 C 8.923798 10.050478 10.126110 9.084352 7.825463 32 H 8.968611 9.532337 9.245830 8.346867 7.705904 33 H 8.978010 10.028296 10.214270 9.379823 8.252084 34 H 5.148621 6.027089 5.843526 4.702637 3.516904 35 H 6.802563 8.064265 8.377794 7.511425 6.139609 36 H 2.909712 4.235067 5.267346 5.289226 4.294488 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285879 9.086432 8.704389 7.417403 6.422620 42 H 11.894839 12.899584 12.733649 11.524861 10.396036 43 H 10.990781 12.148262 12.253185 11.211716 9.951168 44 H 6.708176 7.877782 8.206335 7.444954 6.197144 45 H 5.311062 6.356372 6.568007 5.796228 4.630501 46 H 6.362424 7.338241 7.212576 6.061877 4.842161 47 H 6.749064 7.894652 8.044992 7.085662 5.785062 48 H 7.780550 8.868219 8.852709 7.736799 6.467258 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136025 5.710458 6.256648 6.252330 33 H 3.395660 4.310103 4.740003 4.451036 3.559715 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039188 36 H 7.234968 8.256366 9.528704 9.938641 9.113835 37 H 8.326466 9.154188 10.513575 11.136012 10.473280 38 H 10.034376 10.646047 12.028433 12.830138 12.335315 39 H 8.099979 8.171428 9.468231 10.583384 10.535055 40 H 5.844667 6.096439 7.444641 8.443669 8.269328 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360038 3.611562 4.716421 5.485151 5.324309 47 H 3.995879 4.610889 5.522435 5.912919 5.448102 48 H 2.664136 3.038785 3.795159 4.214829 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715411 0.000000 33 H 2.933268 4.152841 0.000000 34 H 4.416138 5.390218 5.247602 0.000000 35 H 2.804533 7.004063 4.398964 3.488094 0.000000 36 H 7.763945 9.350289 8.015656 5.249469 5.199871 37 H 9.099230 9.418050 9.050832 5.696308 6.829035 38 H 10.984219 10.354181 10.832756 7.057177 8.936681 39 H 9.376414 8.350431 9.752174 4.963174 8.037911 40 H 7.066486 7.169725 7.724074 2.689768 5.584948 41 H 3.358345 5.063927 5.009569 3.154516 4.414017 42 H 3.376745 6.939981 5.224831 6.904383 5.947382 43 H 2.129402 6.930870 3.786201 6.532395 4.530778 44 H 2.972310 5.153516 2.540640 3.533883 2.451021 45 H 4.130951 4.682948 3.704676 2.395967 3.255691 46 H 4.353306 7.438579 6.392970 2.552156 3.054041 47 H 4.500930 8.579363 6.691773 3.836276 2.508405 48 H 3.199531 7.594385 5.775808 3.651989 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685990 2.449231 0.000000 39 H 6.304230 4.943564 4.291632 0.000000 40 H 4.769029 4.285874 4.942337 2.465912 0.000000 41 H 8.175460 8.844526 10.137692 7.346902 5.421265 42 H 10.993850 12.214007 13.900794 11.565356 9.465178 43 H 9.610828 11.099784 13.062898 11.484725 9.181666 44 H 5.522422 6.720083 8.685364 7.982303 5.776403 45 H 4.826705 5.504175 7.207130 6.317707 4.271480 46 H 5.799770 6.801712 8.358189 6.287610 3.971261 47 H 5.429592 6.936215 8.818141 7.500463 5.133924 48 H 6.718154 8.072202 9.856830 7.990627 5.625333 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715953 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371166 6.436787 6.187899 4.651743 4.332316 47 H 4.719871 6.816328 6.074715 4.766472 4.906617 48 H 3.315583 5.103888 4.705184 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839530217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440999453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000023 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000119 0.000005888 0.000002340 2 9 0.000002986 0.000004395 0.000002055 3 9 -0.000002883 -0.000002580 -0.000001345 4 8 -0.000001118 -0.000001398 -0.000000685 5 7 0.000004864 -0.000001493 0.000000118 6 7 0.000004626 -0.000003785 -0.000000994 7 7 0.000007891 -0.000003240 -0.000000345 8 7 -0.000001512 0.000001347 0.000000308 9 7 -0.000003701 -0.000007615 -0.000003409 10 6 0.000006420 -0.000004716 -0.000001237 11 6 0.000006625 -0.000001030 0.000000438 12 6 0.000003261 0.000000651 0.000000588 13 6 0.000000253 0.000000818 0.000000349 14 6 -0.000001193 0.000003263 0.000001129 15 6 -0.000004202 0.000003488 0.000000889 16 6 -0.000000869 0.000003254 0.000001187 17 6 -0.000000293 0.000004204 0.000001628 18 6 -0.000001122 0.000001821 0.000000531 19 6 -0.000003295 -0.000005997 -0.000002763 20 6 -0.000001628 -0.000000222 -0.000000257 21 6 -0.000000860 0.000000013 -0.000000056 22 6 -0.000001337 -0.000001897 -0.000000895 23 6 -0.000002719 -0.000004055 -0.000001876 24 6 -0.000003515 -0.000004311 -0.000002049 25 6 -0.000002968 -0.000002399 -0.000001298 26 6 0.000000081 0.000000876 0.000000365 27 6 -0.000001340 -0.000000935 -0.000000522 28 6 -0.000001470 -0.000000804 -0.000000511 29 6 -0.000000125 0.000000987 0.000000376 30 6 0.000001387 0.000002754 0.000001250 31 6 0.000001473 0.000002657 0.000001219 32 1 0.000006768 -0.000006937 -0.000001932 33 1 0.000007012 0.000000918 0.000001139 34 1 -0.000001371 -0.000001229 -0.000000631 35 1 -0.000000132 0.000004902 0.000001904 36 1 0.000000169 0.000005062 0.000001992 37 1 0.000000203 0.000001685 0.000000683 38 1 -0.000000757 -0.000001679 -0.000000753 39 1 -0.000004550 -0.000005991 -0.000002869 40 1 -0.000003616 -0.000002580 -0.000001426 41 1 -0.000002395 -0.000002391 -0.000001201 42 1 -0.000000256 0.000001001 0.000000370 43 1 0.000002451 0.000004235 0.000001939 44 1 0.000004232 0.000002412 0.000001431 45 1 0.000003245 0.000000086 0.000000402 46 1 -0.000005243 0.000001803 0.000000102 47 1 -0.000005184 0.000005186 0.000001430 48 1 -0.000004413 0.000003579 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007891 RMS 0.000002881 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 0.000000025 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -4.55D-12 DEPred=-3.83D-11 R= 1.19D-01 Trust test= 1.19D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.14516063D-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= 2.32587041D-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 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 -0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91849 0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 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3.14137 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.830952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902692 8.103412 6.707360 2 9 0 -1.697005 11.031343 3.033313 3 9 0 2.321675 9.168292 -0.073677 4 8 0 1.177102 8.315090 4.493234 5 7 0 1.079504 11.286951 4.980480 6 7 0 2.365772 11.070347 5.323386 7 7 0 2.157549 13.025839 4.211448 8 7 0 -0.480710 7.326362 6.511800 9 7 0 3.577548 4.015317 12.028159 10 6 0 2.968090 12.140441 4.842003 11 6 0 0.976264 12.449059 4.316275 12 6 0 0.046931 10.313926 5.241098 13 6 0 0.063431 9.133616 4.239870 14 6 0 -1.258356 8.319591 4.396132 15 6 0 -1.263085 7.089972 3.487266 16 6 0 -1.428190 7.895646 5.824564 17 6 0 -2.170586 7.374868 8.072484 18 6 0 -0.877308 7.027777 7.795509 19 6 0 2.820988 4.525306 11.312743 20 6 0 0.069022 6.385152 8.712402 21 6 0 -0.209785 6.269725 10.078392 22 6 0 0.686047 5.658894 10.933816 23 6 0 1.889909 5.153182 10.432332 24 6 0 2.181797 5.265562 9.070265 25 6 0 1.276020 5.876138 8.223186 26 6 0 0.193138 9.629454 2.812231 27 6 0 1.221567 9.170870 1.995445 28 6 0 1.318246 9.627096 0.694055 29 6 0 0.425100 10.532909 0.153625 30 6 0 -0.603151 11.000359 0.960305 31 6 0 -0.697125 10.542551 2.259202 32 1 0 4.028948 12.289682 4.956938 33 1 0 0.036035 12.825301 3.949044 34 1 0 0.990440 7.853045 5.328560 35 1 0 -2.085190 8.975607 4.125583 36 1 0 -2.727382 7.232324 8.982250 37 1 0 -1.128340 6.670704 10.482281 38 1 0 0.463850 5.576369 11.987635 39 1 0 3.111376 4.873679 8.683859 40 1 0 1.495472 5.957890 7.169243 41 1 0 1.937460 8.463529 2.382133 42 1 0 0.535740 10.864229 -0.867932 43 1 0 -1.327377 11.713808 0.596286 44 1 0 -0.907530 10.831631 5.209927 45 1 0 0.199403 9.921308 6.243553 46 1 0 -0.412941 6.452170 3.721829 47 1 0 -2.178838 6.518880 3.627767 48 1 0 -1.198190 7.387809 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850267 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646707 4.215436 4.784839 0.000000 5 N 5.382836 3.400853 5.619272 3.013120 0.000000 6 N 6.202806 4.663917 5.722592 3.113444 1.348698 7 N 7.487717 4.497066 5.768007 4.819941 2.185708 8 N 2.551088 5.225527 7.390168 2.792943 4.523878 9 N 9.328286 12.567927 13.213054 9.001404 10.430084 10 C 7.365002 5.124898 5.780609 4.238230 2.077108 11 C 6.296684 3.286682 5.643160 4.142626 1.342506 12 C 3.966936 2.903501 5.893537 2.414940 1.442534 13 C 3.993459 2.855921 4.869042 1.405149 2.493543 14 C 2.844705 3.066479 5.789311 2.437398 3.822601 15 C 3.752916 3.991086 5.463537 2.909879 5.033095 16 C 1.731084 4.206654 7.104250 2.955659 4.301390 17 C 1.711817 6.243984 9.474003 4.990197 5.952140 18 C 2.538354 6.275266 8.760102 4.096681 5.467546 19 C 8.171469 11.458174 12.306794 7.973113 9.426036 20 C 3.975386 7.547053 9.487651 4.770103 6.243072 21 C 4.688071 8.632379 10.857002 6.107451 7.267979 22 C 6.059508 9.846832 11.668593 6.984097 8.201953 23 C 6.748948 10.107632 11.255388 6.765992 8.246367 24 C 6.284006 9.205114 9.942964 5.590907 7.361963 25 C 4.971931 7.896188 8.987191 4.457668 6.311153 26 C 5.204325 2.363644 3.615496 2.349790 2.869538 27 C 6.352254 3.613391 2.343398 2.640698 3.661750 28 C 7.503184 4.066421 1.344167 4.021821 4.602777 29 C 7.741324 3.611699 2.347519 4.931170 4.929032 30 C 6.834387 2.344107 3.602805 4.781377 4.367525 31 C 5.531729 1.355701 4.055130 3.669497 3.334051 32 H 8.284713 6.170113 6.161570 4.913800 3.115324 33 H 6.208113 2.657118 5.897470 4.684035 2.125844 34 H 4.137663 4.753115 5.717187 0.972676 3.452651 35 H 2.845103 2.360040 6.090269 3.348731 4.011041 36 H 2.442263 7.133307 10.547548 6.047201 6.851754 37 H 4.410329 8.650184 11.382830 6.624784 7.513596 38 H 6.752840 10.705415 12.721190 8.010953 9.060352 39 H 7.106809 9.641889 9.785794 5.757261 7.679425 40 H 4.915328 7.282703 7.965500 3.580332 5.776037 41 H 6.501103 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498087 2.587781 5.970892 5.888828 43 H 7.270613 2.557632 4.499343 5.745425 5.019606 44 H 3.696777 2.323963 6.411781 3.345493 2.051406 45 H 3.625308 3.890268 6.706599 2.568939 2.057890 46 H 4.223606 4.805382 5.409373 2.567834 5.214086 47 H 3.538163 4.576883 6.401148 3.903555 5.931368 48 H 4.648457 3.724709 4.678644 3.272337 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851001 6.688502 0.000000 9 N 9.807947 12.012779 7.606753 0.000000 10 C 1.318946 1.355915 6.152870 10.864157 0.000000 11 C 2.201330 1.318749 5.760653 11.720402 2.083028 12 C 2.440485 3.587388 3.289169 9.909689 3.468228 13 C 3.197767 4.419902 2.953628 9.960092 4.223814 14 C 4.643358 5.818186 2.463186 10.008025 5.714941 15 C 5.690635 6.889099 3.133017 10.287472 6.726470 16 C 4.972329 6.463632 1.301575 8.865605 6.189587 17 C 6.464724 8.097766 2.300819 7.744352 7.717039 18 C 5.742067 7.617913 1.376355 6.843682 7.046249 19 C 8.883534 11.096287 6.464996 1.159436 9.994118 20 C 6.221861 8.289708 2.455755 5.377742 7.517177 21 C 7.231151 9.255829 3.729673 4.819526 8.484337 22 C 7.973846 10.081043 4.867853 3.501387 9.183048 23 C 7.832025 10.037418 5.070810 2.586412 9.013104 24 C 6.911474 9.155904 4.228661 3.501482 8.109280 25 C 6.047826 8.245565 2.849226 4.820530 7.316898 26 C 3.619726 4.165591 4.409662 11.309558 4.257393 27 C 3.999051 4.543953 5.166954 11.523269 4.468958 28 C 4.960947 4.962654 6.509668 12.847507 5.122925 29 C 5.548106 5.067742 7.178358 13.907606 5.570624 30 C 5.277868 4.721649 6.658254 13.739230 5.396400 31 C 4.364531 4.257599 5.336224 12.502405 4.760034 32 H 2.094568 2.144718 6.883978 10.893624 1.077452 33 H 3.224338 2.147066 6.088767 12.467166 3.140598 34 H 3.498942 5.419213 1.960034 8.142844 4.746536 35 H 5.062977 5.866223 3.314876 10.914293 6.005420 36 H 7.352409 8.954770 3.340584 7.705766 8.583103 37 H 7.627574 9.513577 4.076032 5.620161 8.860672 38 H 8.843829 10.901022 5.825756 3.483337 10.020894 39 H 7.088539 9.347189 4.861746 3.484027 8.221083 40 H 5.504710 7.690435 2.492035 5.631846 6.768205 41 H 3.953470 4.920315 4.918825 10.748130 4.542339 42 H 6.459406 5.753514 8.246824 14.915406 6.336277 43 H 6.033148 5.189945 7.413490 14.629175 6.054681 44 H 3.283956 3.899514 3.763504 10.633266 4.107162 45 H 2.619190 4.195462 2.695970 8.930524 3.815040 46 H 5.622614 7.075328 2.924506 9.531913 6.711378 47 H 6.651651 7.841266 3.442864 10.486677 7.717978 48 H 5.879079 6.795458 4.132721 11.228093 6.760472 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867005 3.896915 2.550008 1.529059 0.000000 16 C 5.365622 2.892144 2.503748 1.499663 2.477767 17 C 7.054018 4.644588 4.772101 3.903873 4.682835 18 C 6.703066 4.263568 4.238173 3.656466 4.325927 19 C 10.730304 8.835632 8.880663 8.881281 9.192130 20 C 7.544534 5.242682 5.249536 4.912655 5.438137 21 C 8.531873 6.310379 6.508829 6.131030 6.724967 22 C 9.485906 7.381384 7.567711 7.321292 7.829317 23 C 9.564033 7.548428 7.584620 7.508224 7.869337 24 C 8.698066 6.686266 6.540797 6.558144 6.809225 25 C 7.652260 5.486116 5.286618 5.199986 5.509027 26 C 3.290229 2.527701 1.516850 2.516212 3.004202 27 C 4.024046 3.636015 2.525889 3.554996 3.567796 28 C 4.604444 4.771119 3.793533 4.696150 4.571903 29 C 4.615525 5.106207 4.334308 5.072639 5.081038 30 C 3.981937 4.383946 3.832051 4.406895 4.702359 31 C 3.265969 3.081816 2.546878 3.134166 3.707931 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077241 2.824274 3.703224 4.709221 5.898725 34 H 4.706194 2.637005 1.919493 2.478744 3.008491 35 H 4.633975 2.753436 2.157452 1.089591 2.153816 36 H 7.918499 5.584739 5.821830 4.936867 5.688521 37 H 8.708523 6.490326 6.815713 6.306896 7.008864 38 H 10.312429 8.254334 8.534764 8.253616 8.805087 39 H 9.001159 7.130197 6.869211 7.025202 7.145099 40 H 7.109450 4.979063 4.551616 4.566327 4.737953 41 H 4.533128 3.895093 2.722534 3.780232 3.653966 42 H 5.438911 6.153211 5.413662 6.115908 6.037263 43 H 4.436854 5.042089 4.676264 5.095518 5.453601 44 H 2.638818 1.086271 2.183353 2.663774 4.134488 45 H 3.272222 1.087342 2.157241 2.846668 4.213365 46 H 6.184329 4.175263 2.772264 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818615 4.236244 2.805493 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521224 4.938418 3.753468 2.446478 2.417718 25 C 4.140597 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191980 5.722556 10.257516 6.734458 27 C 4.827997 7.187679 6.529844 10.533349 7.362480 28 C 6.071487 8.466740 7.874488 11.876154 8.738688 29 C 6.522989 8.911742 8.507680 12.897965 9.517529 30 C 5.829318 8.135363 7.910537 12.681641 9.046932 31 C 4.500262 6.782296 6.560243 11.425889 7.714580 32 H 7.059793 8.502720 7.734111 10.106481 8.040398 33 H 5.473849 7.181863 7.017177 11.439840 8.010381 34 H 2.469333 4.213058 3.202403 7.087679 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825425 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157557 5.876125 4.619405 2.667718 3.397246 40 H 3.756442 4.032822 2.677116 4.580161 2.144447 41 H 4.847723 7.102205 6.268089 9.800307 6.919756 42 H 7.580172 9.971503 9.579680 13.920242 10.585970 43 H 6.474829 8.685098 8.601759 13.554554 9.808968 44 H 3.044482 4.662484 4.599506 9.534985 5.743881 45 H 2.632093 3.930164 3.455488 7.854059 4.314698 46 H 2.745149 4.782142 4.140269 8.473079 5.014240 47 H 2.699050 4.526399 4.395797 9.382508 5.560960 48 H 3.427901 5.713553 5.374890 10.150491 6.474978 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053643 8.999000 7.884244 6.673713 27 C 8.706287 9.618484 9.368541 8.137969 7.045777 28 C 10.083283 10.999955 10.732043 9.483121 8.411853 29 C 10.820297 11.833708 11.693543 10.504161 9.355607 30 C 10.279745 11.387019 11.407197 10.315778 9.085063 31 C 8.923803 10.050482 10.126109 9.084347 7.825458 32 H 8.968614 9.532335 9.245813 8.346837 7.705876 33 H 8.978024 10.028307 10.214269 9.379811 8.252073 34 H 5.148626 6.027093 5.843526 4.702632 3.516898 35 H 6.802564 8.064266 8.377794 7.511424 6.139608 36 H 2.909711 4.235067 5.267347 5.289228 4.294489 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285882 9.086434 8.704388 7.417398 6.422616 42 H 11.894843 12.899587 12.733648 11.524857 10.396032 43 H 10.990786 12.148267 12.253185 11.211712 9.951164 44 H 6.708188 7.877792 8.206337 7.444949 6.197138 45 H 5.311072 6.356380 6.568007 5.796219 4.630491 46 H 6.362424 7.338243 7.212582 6.061886 4.842170 47 H 6.749060 7.894649 8.044995 7.085670 5.785070 48 H 7.780550 8.868221 8.852713 7.736805 6.467264 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137122 5.136031 5.710468 6.256660 6.252341 33 H 3.395654 4.310093 4.739993 4.451027 3.559710 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234971 8.256367 9.528704 9.938643 9.113838 37 H 8.326475 9.154195 10.513582 11.136020 10.473288 38 H 10.034382 10.646052 12.028438 12.830143 12.335322 39 H 8.099971 8.171420 9.468223 10.583376 10.535047 40 H 5.844657 6.096430 7.444632 8.443660 8.269319 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899249 4.198104 5.176686 5.237493 4.263849 45 H 3.443717 4.433328 5.668800 6.124722 5.451711 46 H 3.360035 3.611558 4.716416 5.485146 5.324305 47 H 3.995878 4.610888 5.522433 5.912917 5.448101 48 H 2.664135 3.038784 3.795157 4.214826 3.949798 31 32 33 34 35 31 C 0.000000 32 H 5.715419 0.000000 33 H 2.933264 4.152841 0.000000 34 H 4.416138 5.390211 5.247598 0.000000 35 H 2.804534 7.004065 4.398966 3.488094 0.000000 36 H 7.763949 9.350294 8.015674 5.249471 5.199871 37 H 9.099240 9.418065 9.050858 5.696315 6.829038 38 H 10.984226 10.354187 10.832774 7.057182 8.936682 39 H 9.376406 8.350387 9.752153 4.963166 8.037910 40 H 7.066477 7.169685 7.724052 2.689756 5.584947 41 H 3.358345 5.063930 5.009559 3.154516 4.414018 42 H 3.376744 6.939995 5.224822 6.904382 5.947382 43 H 2.129402 6.930883 3.786198 6.532395 4.530779 44 H 2.972308 5.153516 2.540642 3.533884 2.451022 45 H 4.130950 4.682947 3.704678 2.395968 3.255689 46 H 4.353303 7.438576 6.392965 2.552159 3.054041 47 H 4.500929 8.579362 6.691773 3.836277 2.508406 48 H 3.199529 7.594388 5.775804 3.651992 2.478167 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175460 8.844532 10.137696 7.346894 5.421255 42 H 10.993852 12.214015 13.900799 11.565349 9.465170 43 H 9.610832 11.099793 13.062904 11.484717 9.181658 44 H 5.522435 6.720103 8.685377 7.982293 5.776391 45 H 4.826713 5.504193 7.207142 6.317692 4.271461 46 H 5.799767 6.801710 8.358189 6.287621 3.971274 47 H 5.429584 6.936206 8.818135 7.500475 5.133938 48 H 6.718150 8.072200 9.856830 7.990636 5.625343 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246956 4.715951 0.000000 45 H 4.478451 7.181604 6.118475 1.767023 0.000000 46 H 3.371162 6.436782 6.187895 4.651745 4.332317 47 H 4.719870 6.816326 6.074713 4.766474 4.906616 48 H 3.315583 5.103885 4.705181 4.427658 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388964 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6838274865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6439744141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000149 0.000005898 0.000002298 2 9 0.000002956 0.000004428 0.000002062 3 9 -0.000002902 -0.000002565 -0.000001339 4 8 -0.000001161 -0.000001372 -0.000000652 5 7 0.000005019 -0.000001172 -0.000000052 6 7 0.000004892 -0.000003904 -0.000000893 7 7 0.000007432 -0.000003232 -0.000000337 8 7 -0.000001487 0.000001293 0.000000387 9 7 -0.000003684 -0.000007630 -0.000003385 10 6 0.000006437 -0.000005010 -0.000001156 11 6 0.000006571 -0.000000802 0.000000331 12 6 0.000003175 0.000000513 0.000000605 13 6 0.000000356 0.000000741 0.000000338 14 6 -0.000001207 0.000003249 0.000001177 15 6 -0.000004197 0.000003487 0.000000884 16 6 -0.000000989 0.000003302 0.000001137 17 6 -0.000000216 0.000004208 0.000001604 18 6 -0.000001106 0.000001773 0.000000604 19 6 -0.000003308 -0.000005986 -0.000002780 20 6 -0.000001668 -0.000000195 -0.000000255 21 6 -0.000000850 0.000000033 -0.000000105 22 6 -0.000001355 -0.000001859 -0.000000910 23 6 -0.000002707 -0.000004061 -0.000001886 24 6 -0.000003538 -0.000004323 -0.000002079 25 6 -0.000002966 -0.000002421 -0.000001266 26 6 0.000000156 0.000000852 0.000000328 27 6 -0.000001330 -0.000000935 -0.000000540 28 6 -0.000001433 -0.000000866 -0.000000441 29 6 -0.000000129 0.000001010 0.000000357 30 6 0.000001374 0.000002783 0.000001209 31 6 0.000001450 0.000002663 0.000001222 32 1 0.000006828 -0.000006923 -0.000001925 33 1 0.000007114 0.000000859 0.000001195 34 1 -0.000001378 -0.000001200 -0.000000656 35 1 -0.000000138 0.000004907 0.000001902 36 1 0.000000167 0.000005063 0.000002010 37 1 0.000000218 0.000001706 0.000000686 38 1 -0.000000752 -0.000001662 -0.000000736 39 1 -0.000004563 -0.000006006 -0.000002873 40 1 -0.000003620 -0.000002599 -0.000001432 41 1 -0.000002424 -0.000002362 -0.000001214 42 1 -0.000000254 0.000001007 0.000000360 43 1 0.000002451 0.000004234 0.000001942 44 1 0.000004195 0.000002420 0.000001426 45 1 0.000003259 0.000000088 0.000000428 46 1 -0.000005243 0.000001804 0.000000103 47 1 -0.000005183 0.000005190 0.000001430 48 1 -0.000004410 0.000003578 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007630 RMS 0.000002882 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 0.000000036 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= -1.00D-11 DEPred=-1.83D-12 R= 5.46D+00 Trust test= 5.46D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.41326357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -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 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.001600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902684 8.103425 6.707361 2 9 0 -1.697003 11.031337 3.033314 3 9 0 2.321689 9.168305 -0.073673 4 8 0 1.177107 8.315085 4.493234 5 7 0 1.079494 11.286954 4.980479 6 7 0 2.365769 11.070355 5.323364 7 7 0 2.157514 13.025859 4.211454 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577538 4.015302 12.028159 10 6 0 2.968071 12.140460 4.841985 11 6 0 0.976235 12.449069 4.316290 12 6 0 0.046931 10.313919 5.241100 13 6 0 0.063435 9.133611 4.239870 14 6 0 -1.258351 8.319582 4.396128 15 6 0 -1.263074 7.089963 3.487265 16 6 0 -1.428187 7.895641 5.824560 17 6 0 -2.170579 7.374883 8.072487 18 6 0 -0.877305 7.027779 7.795508 19 6 0 2.820980 4.525294 11.312742 20 6 0 0.069022 6.385150 8.712402 21 6 0 -0.209769 6.269759 10.078398 22 6 0 0.686061 5.658924 10.933822 23 6 0 1.889903 5.153173 10.432332 24 6 0 2.181775 5.265518 9.070258 25 6 0 1.276001 5.876099 8.223179 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221576 9.170873 1.995447 28 6 0 1.318256 9.627104 0.694058 29 6 0 0.425110 10.532917 0.153629 30 6 0 -0.603144 11.000363 0.960309 31 6 0 -0.697120 10.542549 2.259204 32 1 0 4.028930 12.289707 4.956907 33 1 0 0.035998 12.825309 3.949076 34 1 0 0.990444 7.853038 5.328558 35 1 0 -2.085185 8.975597 4.125576 36 1 0 -2.727372 7.232348 8.982255 37 1 0 -1.128309 6.670770 10.482291 38 1 0 0.463877 5.576427 11.987645 39 1 0 3.111340 4.873606 8.683847 40 1 0 1.495440 5.957824 7.169232 41 1 0 1.937469 8.463533 2.382134 42 1 0 0.535752 10.864241 -0.867926 43 1 0 -1.327370 11.713811 0.596291 44 1 0 -0.907534 10.831616 5.209935 45 1 0 0.199411 9.921299 6.243553 46 1 0 -0.412932 6.452161 3.721834 47 1 0 -2.178828 6.518871 3.627760 48 1 0 -1.198173 7.387798 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850253 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646704 4.215436 4.784840 0.000000 5 N 5.382817 3.400842 5.619268 3.013127 0.000000 6 N 6.202799 4.663900 5.722565 3.113446 1.348698 7 N 7.487691 4.497047 5.768015 4.819957 2.185708 8 N 2.551088 5.225526 7.390171 2.792945 4.523885 9 N 9.328285 12.567925 13.213059 9.001405 10.430097 10 C 7.364988 5.124877 5.780589 4.238239 2.077108 11 C 6.296654 3.286669 5.643177 4.142642 1.342506 12 C 3.966918 2.903500 5.893536 2.414940 1.442534 13 C 3.993452 2.855921 4.869042 1.405148 2.493544 14 C 2.844706 3.066478 5.789313 2.437398 3.822601 15 C 3.752925 3.991090 5.463544 2.909877 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301388 17 C 1.711817 6.243972 9.474004 4.990194 5.952124 18 C 2.538353 6.275259 8.760105 4.096680 5.467543 19 C 8.171468 11.458172 12.306799 7.973113 9.426048 20 C 3.975386 7.547048 9.487654 4.770103 6.243075 21 C 4.688071 8.632363 10.856997 6.107441 7.267958 22 C 6.059508 9.846818 11.668589 6.984088 8.201938 23 C 6.748947 10.107629 11.255392 6.765992 8.246376 24 C 6.284005 9.205122 9.942977 5.590918 7.361997 25 C 4.971930 7.896197 8.987204 4.457681 6.311186 26 C 5.204320 2.363644 3.615496 2.349790 2.869534 27 C 6.352252 3.613391 2.343398 2.640699 3.661748 28 C 7.503183 4.066421 1.344167 4.021822 4.602772 29 C 7.741321 3.611699 2.347519 4.931171 4.929023 30 C 6.834380 2.344107 3.602805 4.781377 4.367513 31 C 5.531721 1.355701 4.055130 3.669497 3.334041 32 H 8.284704 6.170090 6.161539 4.913808 3.115324 33 H 6.208073 2.657113 5.897506 4.684053 2.125844 34 H 4.137661 4.753115 5.717188 0.972676 3.452660 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133294 10.547549 6.047197 6.851735 37 H 4.410329 8.650157 11.382818 6.624766 7.513553 38 H 6.752840 10.705395 12.721181 8.010939 9.060324 39 H 7.106808 9.641905 9.785814 5.757281 7.679477 40 H 4.915325 7.282722 7.965522 3.580360 5.776095 41 H 6.501104 4.497448 2.583663 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888818 43 H 7.270604 2.557632 4.499343 5.745425 5.019592 44 H 3.696746 2.323968 6.411786 3.345491 2.051405 45 H 3.625297 3.890270 6.706595 2.568936 2.057891 46 H 4.223614 4.805387 5.409386 2.567834 5.214091 47 H 3.538180 4.576884 6.401153 3.903554 5.931368 48 H 4.648467 3.724716 4.678647 3.272331 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688511 0.000000 9 N 9.807978 12.012805 7.606752 0.000000 10 C 1.318946 1.355915 6.152885 10.864195 0.000000 11 C 2.201330 1.318749 5.760657 11.720415 2.083029 12 C 2.440485 3.587388 3.289169 9.909688 3.468228 13 C 3.197761 4.419906 2.953629 9.960092 4.223813 14 C 4.643357 5.818185 2.463186 10.008024 5.714940 15 C 5.690632 6.889103 3.133012 10.287465 6.726469 16 C 4.972334 6.463629 1.301575 8.865604 6.189590 17 C 6.464723 8.097747 2.300820 7.744351 7.717033 18 C 5.742077 7.617910 1.376355 6.843681 7.046257 19 C 8.883563 11.096310 6.464995 1.159436 9.994153 20 C 6.221878 8.289713 2.455755 5.377741 7.517194 21 C 7.231145 9.255806 3.729671 4.819526 8.484327 22 C 7.973847 10.081028 4.867851 3.501386 9.183047 23 C 7.832052 10.037436 5.070809 2.586412 9.013134 24 C 6.911526 9.155952 4.228662 3.501482 8.109338 25 C 6.047877 8.245609 2.849227 4.820530 7.316952 26 C 3.619708 4.165591 4.409663 11.309559 4.257380 27 C 3.999030 4.543961 5.166957 11.523271 4.468945 28 C 4.960920 4.962656 6.509671 12.847510 5.122904 29 C 5.548077 5.067734 7.178360 13.907608 5.570595 30 C 5.277840 4.721633 6.658255 13.739231 5.396370 31 C 4.364509 4.257587 5.336225 12.502405 4.760011 32 H 2.094568 2.144718 6.883998 10.893674 1.077452 33 H 3.224338 2.147066 6.088764 12.467168 3.140598 34 H 3.498953 5.419230 1.960036 8.142844 4.746551 35 H 5.062973 5.866216 3.314876 10.914292 6.005414 36 H 7.352406 8.954744 3.340584 7.705764 8.583093 37 H 7.627546 9.513527 4.076028 5.620161 8.860637 38 H 8.843816 10.900991 5.825754 3.483337 10.020877 39 H 7.088613 9.347263 4.861748 3.484027 8.221168 40 H 5.504786 7.690508 2.492039 5.631846 6.768287 41 H 3.953454 4.920330 4.918829 10.748134 4.542334 42 H 6.459374 5.753504 8.246827 14.915409 6.336245 43 H 6.033120 5.189922 7.413490 14.629175 6.054649 44 H 3.283957 3.899512 3.763495 10.633258 4.107162 45 H 2.619195 4.195460 2.695973 8.930521 3.815042 46 H 5.622614 7.075339 2.924499 9.531902 6.711383 47 H 6.651650 7.841266 3.442861 10.486672 7.717978 48 H 5.879068 6.795460 4.132716 11.228084 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867011 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503747 1.499663 2.477768 17 C 7.053993 4.644571 4.772095 3.903873 4.682842 18 C 6.703056 4.263559 4.238170 3.656465 4.325928 19 C 10.730314 8.835631 8.880662 8.881279 9.192123 20 C 7.544531 5.242676 5.249534 4.912654 5.438134 21 C 8.531844 6.310355 6.508817 6.131027 6.724970 22 C 9.485884 7.381365 7.567701 7.321289 7.829317 23 C 9.564039 7.548426 7.584619 7.508222 7.869331 24 C 8.698099 6.686281 6.540806 6.558145 6.809214 25 C 7.652292 5.486133 5.286629 5.199987 5.509015 26 C 3.290238 2.527701 1.516850 2.516213 3.004205 27 C 4.024062 3.636015 2.525889 3.554997 3.567800 28 C 4.604458 4.771118 3.793533 4.696152 4.571909 29 C 4.615531 5.106205 4.334308 5.072641 5.081046 30 C 3.981934 4.383945 3.832051 4.406896 4.702366 31 C 3.265967 3.081815 2.546878 3.134167 3.707936 32 H 3.123257 4.454303 5.118616 6.635639 7.563233 33 H 1.077240 2.824274 3.703235 4.709221 5.898733 34 H 4.706208 2.637006 1.919493 2.478744 3.008487 35 H 4.633969 2.753438 2.157452 1.089591 2.153817 36 H 7.918467 5.584719 5.821823 4.936868 5.688529 37 H 8.708468 6.490286 6.815692 6.306891 7.008871 38 H 10.312391 8.254305 8.534749 8.253612 8.805091 39 H 9.001215 7.130226 6.869229 7.025204 7.145083 40 H 7.109509 4.979100 4.551639 4.566330 4.737934 41 H 4.533148 3.895092 2.722534 3.780233 3.653969 42 H 5.438916 6.153210 5.413663 6.115910 6.037271 43 H 4.436845 5.042088 4.676264 5.095519 5.453608 44 H 2.638815 1.086271 2.183352 2.663769 4.134485 45 H 3.272219 1.087342 2.157241 2.846673 4.213366 46 H 6.184341 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014922 2.496354 3.708397 1.398922 22 C 5.964687 4.392282 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791332 24 C 5.521225 4.938416 3.753468 2.446478 2.417718 25 C 4.140598 3.761380 2.479112 3.709048 1.398310 26 C 3.835224 6.191975 5.722553 10.257516 6.734457 27 C 4.827999 7.187678 6.529845 10.533352 7.362481 28 C 6.071488 8.466740 7.874489 11.876157 8.738689 29 C 6.522990 8.911739 8.507679 12.897966 9.517529 30 C 5.829317 8.135357 7.910534 12.681641 9.046930 31 C 4.500260 6.782289 6.560239 11.425889 7.714577 32 H 7.059799 8.502720 7.734125 10.106528 8.040423 33 H 5.473838 7.181827 7.017159 11.439840 8.010369 34 H 2.469334 4.213056 3.202403 7.087680 3.801856 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718319 2.721995 4.570514 2.155849 38 H 6.851443 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876123 4.619405 2.667718 3.397246 40 H 3.756444 4.032818 2.677115 4.580161 2.144446 41 H 4.847725 7.102206 6.268091 9.800310 6.919759 42 H 7.580173 9.971501 9.579680 13.920244 10.585971 43 H 6.474827 8.685091 8.601755 13.554554 9.808965 44 H 3.044469 4.662455 4.599487 9.534976 5.743866 45 H 2.632094 3.930151 3.455480 7.854055 4.314692 46 H 2.745148 4.782146 4.140266 8.473069 5.014234 47 H 2.699053 4.526413 4.395802 9.382504 5.560962 48 H 3.427902 5.713560 5.374889 10.150483 6.474974 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015426 9.053634 8.999000 7.884254 6.673724 27 C 8.706280 9.618477 9.368543 8.137981 7.045789 28 C 10.083276 10.999949 10.732046 9.483133 8.411865 29 C 10.820287 11.833700 11.693545 10.504172 9.355619 30 C 10.279733 11.387009 11.407196 10.315788 9.085073 31 C 8.923790 10.050471 10.126108 9.084357 7.825468 32 H 8.968612 9.532343 9.245855 8.346907 7.705941 33 H 8.977985 10.028276 10.214266 9.379834 8.252095 34 H 5.148617 6.027086 5.843526 4.702642 3.516910 35 H 6.802561 8.064263 8.377794 7.511426 6.139610 36 H 2.909714 4.235068 5.267345 5.289224 4.294486 37 H 1.080581 2.125946 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285876 9.086430 8.704391 7.417411 6.422629 42 H 11.894834 12.899580 12.733650 11.524868 10.396043 43 H 10.990773 12.148255 12.253184 11.211721 9.951173 44 H 6.708155 7.877764 8.206326 7.444955 6.197145 45 H 5.311046 6.356358 6.568002 5.796233 4.630509 46 H 6.362425 7.338241 7.212572 6.061870 4.842153 47 H 6.749072 7.894658 8.044992 7.085657 5.785056 48 H 7.780551 8.868219 8.852706 7.736793 6.467252 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137105 5.136011 5.710436 6.256621 6.252305 33 H 3.395675 4.310123 4.740025 4.451054 3.559728 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234965 8.256365 9.528703 9.938639 9.113831 37 H 8.326455 9.154179 10.513567 11.136002 10.473267 38 H 10.034367 10.646041 12.028427 12.830130 12.335306 39 H 8.099989 8.171439 9.468243 10.583395 10.535065 40 H 5.844680 6.096453 7.444654 8.443682 8.269339 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198108 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360042 3.611568 4.716429 5.485159 5.324316 47 H 3.995880 4.610891 5.522438 5.912922 5.448105 48 H 2.664137 3.038785 3.795161 4.214834 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715392 0.000000 33 H 2.933278 4.152841 0.000000 34 H 4.416138 5.390228 5.247610 0.000000 35 H 2.804533 7.004059 4.398960 3.488094 0.000000 36 H 7.763940 9.350290 8.015630 5.249468 5.199871 37 H 9.099217 9.418038 9.050793 5.696300 6.829032 38 H 10.984209 10.354179 10.832726 7.057172 8.936678 39 H 9.376424 8.350486 9.752198 4.963183 8.037913 40 H 7.066498 7.169777 7.724100 2.689784 5.584951 41 H 3.358345 5.063919 5.009589 3.154517 4.414017 42 H 3.376745 6.939951 5.224849 6.904383 5.947381 43 H 2.129402 6.930843 3.786208 6.532395 4.530778 44 H 2.972313 5.153516 2.540636 3.533881 2.451020 45 H 4.130951 4.682951 3.704672 2.395966 3.255696 46 H 4.353311 7.438581 6.392979 2.552153 3.054041 47 H 4.500932 8.579361 6.691775 3.836275 2.508405 48 H 3.199536 7.594378 5.775818 3.651984 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263290 0.000000 38 H 4.685991 2.449231 0.000000 39 H 6.304227 4.943564 4.291632 0.000000 40 H 4.769026 4.285874 4.942337 2.465912 0.000000 41 H 8.175461 8.844520 10.137687 7.346914 5.421279 42 H 10.993848 12.213997 13.900786 11.565368 9.465190 43 H 9.610823 11.099770 13.062887 11.484735 9.181677 44 H 5.522404 6.720053 8.685340 7.982312 5.776415 45 H 4.826698 5.504151 7.207111 6.317719 4.271500 46 H 5.799773 6.801716 8.358190 6.287600 3.971247 47 H 5.429601 6.936228 8.818150 7.500453 5.133911 48 H 6.718159 8.072205 9.856832 7.990620 5.625325 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246962 4.715956 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371172 6.436796 6.187906 4.651741 4.332315 47 H 4.719873 6.816332 6.074717 4.766469 4.906619 48 H 3.315581 5.103894 4.705191 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842114586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443583759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000016 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000070 0.000005899 0.000002336 2 9 0.000002997 0.000004349 0.000002066 3 9 -0.000002876 -0.000002593 -0.000001348 4 8 -0.000001048 -0.000001422 -0.000000728 5 7 0.000004840 -0.000001388 0.000000169 6 7 0.000004484 -0.000003788 -0.000001084 7 7 0.000007861 -0.000003087 -0.000000471 8 7 -0.000001525 0.000001359 0.000000320 9 7 -0.000003632 -0.000007657 -0.000003351 10 6 0.000006471 -0.000004780 -0.000001107 11 6 0.000006627 -0.000001303 0.000000463 12 6 0.000003367 0.000000747 0.000000625 13 6 0.000000087 0.000000848 0.000000319 14 6 -0.000001144 0.000003290 0.000001064 15 6 -0.000004205 0.000003456 0.000000848 16 6 -0.000000812 0.000003268 0.000001252 17 6 -0.000000258 0.000004185 0.000001621 18 6 -0.000001080 0.000001840 0.000000511 19 6 -0.000003475 -0.000005876 -0.000002926 20 6 -0.000001649 -0.000000216 -0.000000313 21 6 -0.000000852 0.000000004 -0.000000024 22 6 -0.000001271 -0.000001959 -0.000000904 23 6 -0.000002625 -0.000004109 -0.000001833 24 6 -0.000003507 -0.000004306 -0.000001931 25 6 -0.000002982 -0.000002390 -0.000001287 26 6 0.000000122 0.000000824 0.000000359 27 6 -0.000001410 -0.000000915 -0.000000458 28 6 -0.000001447 -0.000000804 -0.000000534 29 6 -0.000000135 0.000000971 0.000000384 30 6 0.000001331 0.000002776 0.000001300 31 6 0.000001495 0.000002666 0.000001220 32 1 0.000006806 -0.000006928 -0.000001927 33 1 0.000007066 0.000000960 0.000001143 34 1 -0.000001376 -0.000001257 -0.000000596 35 1 -0.000000123 0.000004900 0.000001902 36 1 0.000000144 0.000005054 0.000001988 37 1 0.000000185 0.000001653 0.000000673 38 1 -0.000000772 -0.000001691 -0.000000783 39 1 -0.000004571 -0.000005958 -0.000002869 40 1 -0.000003613 -0.000002555 -0.000001437 41 1 -0.000002388 -0.000002403 -0.000001204 42 1 -0.000000251 0.000001002 0.000000355 43 1 0.000002466 0.000004231 0.000001930 44 1 0.000004240 0.000002433 0.000001445 45 1 0.000003218 0.000000076 0.000000369 46 1 -0.000005239 0.000001810 0.000000104 47 1 -0.000005194 0.000005193 0.000001441 48 1 -0.000004416 0.000003589 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007861 RMS 0.000002881 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 0.000000063 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= 4.00D-11 DEPred=-1.00D-11 R=-4.00D+00 Trust test=-4.00D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-7.98506614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 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-0.00894 -0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.411450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902701 8.103393 6.707356 2 9 0 -1.697002 11.031352 3.033319 3 9 0 2.321660 9.168281 -0.073685 4 8 0 1.177098 8.315085 4.493229 5 7 0 1.079518 11.286944 4.980479 6 7 0 2.365784 11.070332 5.323386 7 7 0 2.157575 13.025823 4.211445 8 7 0 -0.480710 7.326370 6.511803 9 7 0 3.577556 4.015342 12.028167 10 6 0 2.968110 12.140421 4.842002 11 6 0 0.976286 12.449051 4.316272 12 6 0 0.046938 10.313927 5.241097 13 6 0 0.063429 9.133617 4.239870 14 6 0 -1.258360 8.319597 4.396135 15 6 0 -1.263098 7.089980 3.487266 16 6 0 -1.428192 7.895648 5.824565 17 6 0 -2.170595 7.374848 8.072478 18 6 0 -0.877311 7.027773 7.795508 19 6 0 2.820994 4.525325 11.312749 20 6 0 0.069021 6.385152 8.712403 21 6 0 -0.209804 6.269690 10.078386 22 6 0 0.686030 5.658865 10.933811 23 6 0 1.889912 5.153195 10.432337 24 6 0 2.181818 5.265610 9.070276 25 6 0 1.276039 5.876180 8.223195 26 6 0 0.193134 9.629455 2.812230 27 6 0 1.221558 9.170866 1.995441 28 6 0 1.318235 9.627091 0.694050 29 6 0 0.425091 10.532908 0.153623 30 6 0 -0.603155 11.000363 0.960307 31 6 0 -0.697127 10.542555 2.259205 32 1 0 4.028969 12.289654 4.956937 33 1 0 0.036060 12.825300 3.949040 34 1 0 0.990438 7.853045 5.328558 35 1 0 -2.085192 8.975618 4.125590 36 1 0 -2.727394 7.232295 8.982240 37 1 0 -1.128377 6.670636 10.482270 38 1 0 0.463818 5.576313 11.987625 39 1 0 3.111414 4.873759 8.683877 40 1 0 1.495506 5.957958 7.169258 41 1 0 1.937449 8.463521 2.382126 42 1 0 0.535729 10.864227 -0.867934 43 1 0 -1.327379 11.713815 0.596290 44 1 0 -0.907519 10.831638 5.209928 45 1 0 0.199407 9.921307 6.243552 46 1 0 -0.412955 6.452176 3.721823 47 1 0 -2.178852 6.518891 3.627770 48 1 0 -1.198208 7.387820 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850278 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646712 4.215435 4.784838 0.000000 5 N 5.382859 3.400857 5.619273 3.013118 0.000000 6 N 6.202825 4.663921 5.722597 3.113441 1.348698 7 N 7.487742 4.497073 5.768005 4.819936 2.185708 8 N 2.551088 5.225525 7.390167 2.792942 4.523871 9 N 9.328287 12.567922 13.213057 9.001404 10.430067 10 C 7.365023 5.124904 5.780613 4.238226 2.077108 11 C 6.296711 3.286687 5.643156 4.142621 1.342506 12 C 3.966957 2.903500 5.893537 2.414940 1.442534 13 C 3.993467 2.855920 4.869041 1.405149 2.493543 14 C 2.844704 3.066478 5.789309 2.437397 3.822602 15 C 3.752903 3.991084 5.463533 2.909880 5.033095 16 C 1.731084 4.206656 7.104248 2.955659 4.301392 17 C 1.711817 6.243992 9.474003 4.990202 5.952158 18 C 2.538354 6.275268 8.760103 4.096684 5.467551 19 C 8.171469 11.458169 12.306797 7.973113 9.426021 20 C 3.975387 7.547053 9.487652 4.770106 6.243070 21 C 4.688071 8.632390 10.857011 6.107464 7.268001 22 C 6.059508 9.846839 11.668602 6.984107 8.201967 23 C 6.748948 10.107629 11.255391 6.765993 8.246355 24 C 6.284007 9.205101 9.942959 5.590897 7.361927 25 C 4.971933 7.896176 8.987184 4.457656 6.311117 26 C 5.204331 2.363643 3.615496 2.349789 2.869539 27 C 6.352256 3.613391 2.343398 2.640697 3.661751 28 C 7.503186 4.066421 1.344167 4.021820 4.602779 29 C 7.741327 3.611699 2.347519 4.931169 4.929035 30 C 6.834392 2.344107 3.602805 4.781376 4.367529 31 C 5.531737 1.355701 4.055130 3.669497 3.334054 32 H 8.284733 6.170120 6.161577 4.913796 3.115324 33 H 6.208143 2.657123 5.897463 4.684031 2.125844 34 H 4.137667 4.753114 5.717187 0.972676 3.452645 35 H 2.845103 2.360040 6.090269 3.348731 4.011042 36 H 2.442262 7.133317 10.547548 6.047207 6.851777 37 H 4.410328 8.650205 11.382845 6.624805 7.513641 38 H 6.752839 10.705429 12.721204 8.010968 9.060380 39 H 7.106811 9.641868 9.785782 5.757242 7.679368 40 H 4.915331 7.282680 7.965484 3.580303 5.775976 41 H 6.501104 4.497448 2.583663 2.248760 3.931819 42 H 8.765273 4.498087 2.587781 5.970892 5.888831 43 H 7.270619 2.557632 4.499343 5.745424 5.019610 44 H 3.696804 2.323961 6.411780 3.345493 2.051406 45 H 3.625328 3.890266 6.706601 2.568941 2.057890 46 H 4.223596 4.805379 5.409364 2.567833 5.214084 47 H 3.538142 4.576883 6.401144 3.903554 5.931368 48 H 4.648445 3.724705 4.678642 3.272341 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.850991 6.688495 0.000000 9 N 9.807923 12.012754 7.606754 0.000000 10 C 1.318946 1.355915 6.152860 10.864129 0.000000 11 C 2.201329 1.318749 5.760647 11.720383 2.083028 12 C 2.440485 3.587388 3.289165 9.909679 3.468227 13 C 3.197767 4.419901 2.953626 9.960090 4.223814 14 C 4.643357 5.818186 2.463188 10.008028 5.714941 15 C 5.690635 6.889098 3.133023 10.287484 6.726469 16 C 4.972328 6.463635 1.301575 8.865606 6.189588 17 C 6.464738 8.097787 2.300819 7.744353 7.717056 18 C 5.742068 7.617917 1.376355 6.843682 7.046250 19 C 8.883512 11.096265 6.464997 1.159436 9.994093 20 C 6.221854 8.289704 2.455756 5.377742 7.517170 21 C 7.231171 9.255853 3.729675 4.819526 8.484358 22 C 7.973858 10.081058 4.867855 3.501386 9.183061 23 C 7.832008 10.037401 5.070811 2.586411 9.013084 24 C 6.911427 9.155858 4.228661 3.501481 8.109228 25 C 6.047781 8.245523 2.849225 4.820530 7.316850 26 C 3.619729 4.165591 4.409660 11.309556 4.257396 27 C 3.999055 4.543951 5.166953 11.523269 4.468960 28 C 4.960953 4.962654 6.509667 12.847508 5.122930 29 C 5.548114 5.067745 7.178357 13.907605 5.570632 30 C 5.277874 4.721654 6.658253 13.739228 5.396408 31 C 4.364537 4.257603 5.336223 12.502402 4.760040 32 H 2.094568 2.144718 6.883967 10.893590 1.077452 33 H 3.224338 2.147066 6.088764 12.467151 3.140598 34 H 3.498934 5.419205 1.960033 8.142844 4.746527 35 H 5.062977 5.866226 3.314875 10.914293 6.005422 36 H 7.352428 8.954797 3.340584 7.705767 8.583125 37 H 7.627618 9.513629 4.076036 5.620160 8.860721 38 H 8.843857 10.901055 5.825758 3.483337 10.020924 39 H 7.088467 9.347117 4.861744 3.484027 8.221004 40 H 5.504634 7.690365 2.492033 5.631845 6.768126 41 H 3.953472 4.920310 4.918824 10.748132 4.542339 42 H 6.459414 5.753518 8.246824 14.915407 6.336286 43 H 6.033155 5.189953 7.413489 14.629172 6.054691 44 H 3.283955 3.899515 3.763503 10.633258 4.107162 45 H 2.619189 4.195462 2.695963 8.930514 3.815039 46 H 5.622611 7.075322 2.924516 9.531930 6.711373 47 H 6.651650 7.841265 3.442870 10.486689 7.717978 48 H 5.879081 6.795457 4.132727 11.228107 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439658 1.547857 0.000000 14 C 4.696000 2.528858 1.560184 0.000000 15 C 5.867004 3.896916 2.550007 1.529059 0.000000 16 C 5.365626 2.892147 2.503749 1.499663 2.477767 17 C 7.054040 4.644605 4.772108 3.903873 4.682828 18 C 6.703072 4.263574 4.238176 3.656467 4.325928 19 C 10.730288 8.835624 8.880661 8.881283 9.192141 20 C 7.544532 5.242683 5.249537 4.912656 5.438142 21 C 8.531897 6.310398 6.508840 6.131033 6.724966 22 C 9.485921 7.381398 7.567720 7.321295 7.829319 23 C 9.564020 7.548422 7.584619 7.508226 7.869347 24 C 8.698028 6.686242 6.540786 6.558145 6.809242 25 C 7.652225 5.486091 5.286606 5.199987 5.509043 26 C 3.290227 2.527701 1.516850 2.516211 3.004200 27 C 4.024042 3.636015 2.525888 3.554994 3.567792 28 C 4.604441 4.771119 3.793533 4.696148 4.571899 29 C 4.615525 5.106207 4.334308 5.072638 5.081034 30 C 3.981938 4.383946 3.832050 4.406894 4.702355 31 C 3.265971 3.081816 2.546878 3.134166 3.707928 32 H 3.123257 4.454303 5.118619 6.635639 7.563234 33 H 1.077241 2.824275 3.703223 4.709223 5.898724 34 H 4.706187 2.637003 1.919493 2.478745 3.008496 35 H 4.633978 2.753436 2.157452 1.089591 2.153816 36 H 7.918526 5.584758 5.821838 4.936867 5.688511 37 H 8.708571 6.490364 6.815734 6.306902 7.008857 38 H 10.312459 8.254357 8.534778 8.253619 8.805086 39 H 9.001099 7.130159 6.869192 7.025202 7.145121 40 H 7.109389 4.979018 4.551590 4.566326 4.737979 41 H 4.533123 3.895093 2.722534 3.780230 3.653963 42 H 5.438911 6.153212 5.413662 6.115907 6.037258 43 H 4.436858 5.042090 4.676264 5.095517 5.453597 44 H 2.638819 1.086271 2.183353 2.663776 4.134490 45 H 3.272222 1.087342 2.157241 2.846667 4.213366 46 H 6.184325 4.175263 2.772263 2.157932 1.088373 47 H 6.752461 4.686072 3.498469 2.163384 1.088343 48 H 5.818613 4.236244 2.805494 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714149 3.014920 2.496354 3.708396 1.398922 22 C 5.964690 4.392281 3.763893 2.446749 2.417198 23 C 6.305746 5.195421 4.257280 1.426976 2.791333 24 C 5.521224 4.938420 3.753469 2.446477 2.417718 25 C 4.140597 3.761384 2.479113 3.709048 1.398310 26 C 3.835224 6.191985 5.722558 10.257515 6.734460 27 C 4.827997 7.187681 6.529846 10.533350 7.362481 28 C 6.071486 8.466742 7.874490 11.876155 8.738689 29 C 6.522989 8.911744 8.507681 12.897965 9.517530 30 C 5.829318 8.135368 7.910538 12.681639 9.046933 31 C 4.500263 6.782302 6.560245 11.425887 7.714580 32 H 7.059792 8.502735 7.734111 10.106451 8.040389 33 H 5.473856 7.181887 7.017186 11.439828 8.010382 34 H 2.469334 4.213063 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076110 2.207480 6.598755 2.934348 37 H 4.825428 2.718313 2.721997 4.570513 2.155850 38 H 6.851447 5.050073 4.634566 2.667642 3.396640 39 H 6.157556 5.876128 4.619405 2.667718 3.397246 40 H 3.756442 4.032825 2.677117 4.580160 2.144447 41 H 4.847722 7.102206 6.268090 9.800309 6.919758 42 H 7.580171 9.971505 9.579682 13.920242 10.585971 43 H 6.474830 8.685104 8.601761 13.554552 9.808969 44 H 3.044490 4.662505 4.599515 9.534979 5.743884 45 H 2.632095 3.930182 3.455493 7.854050 4.314698 46 H 2.745150 4.782136 4.140272 8.473095 5.014249 47 H 2.699048 4.526385 4.395795 9.382519 5.560963 48 H 3.427901 5.713547 5.374891 10.150504 6.474983 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782862 2.421734 1.397518 0.000000 25 C 2.409214 2.782584 2.404133 1.382309 0.000000 26 C 8.015448 9.053652 8.998999 7.884234 6.673702 27 C 8.706298 9.618493 9.368543 8.137961 7.045768 28 C 10.083293 10.999964 10.732045 9.483114 8.411845 29 C 10.820307 11.833716 11.693544 10.504153 9.355599 30 C 10.279755 11.387028 11.407196 10.315768 9.085052 31 C 8.923814 10.050490 10.126108 9.084337 7.825447 32 H 8.968634 9.532346 9.245789 8.346779 7.705824 33 H 8.978049 10.028325 10.214261 9.379779 8.252044 34 H 5.148637 6.027102 5.843527 4.702623 3.516886 35 H 6.802566 8.064267 8.377794 7.511422 6.139606 36 H 2.909708 4.235065 5.267348 5.289231 4.294493 37 H 1.080581 2.125945 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862713 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862197 3.383915 2.136408 1.079647 41 H 8.285892 9.086444 8.704390 7.417392 6.422607 42 H 11.894852 12.899596 12.733649 11.524849 10.396024 43 H 10.990797 12.148275 12.253184 11.211702 9.951153 44 H 6.708209 7.877806 8.206333 7.444929 6.197119 45 H 5.311093 6.356394 6.568000 5.796192 4.630462 46 H 6.362427 7.338249 7.212597 6.061909 4.842192 47 H 6.749051 7.894646 8.045004 7.085692 5.785091 48 H 7.780551 8.868225 8.852725 7.736823 6.467280 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137126 5.136035 5.710475 6.256670 6.252352 33 H 3.395650 4.310087 4.739986 4.451022 3.559707 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039189 36 H 7.234976 8.256370 9.528707 9.938646 9.113844 37 H 8.326494 9.154212 10.513599 11.136038 10.473308 38 H 10.034396 10.646066 12.028452 12.830157 12.335336 39 H 8.099953 8.171404 9.468209 10.583361 10.535029 40 H 5.844635 6.096410 7.444614 8.443642 8.269299 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899248 4.198102 5.176684 5.237490 4.263846 45 H 3.443717 4.433329 5.668801 6.124722 5.451711 46 H 3.360030 3.611551 4.716408 5.485138 5.324299 47 H 3.995877 4.610885 5.522430 5.912914 5.448099 48 H 2.664134 3.038784 3.795154 4.214821 3.949793 31 32 33 34 35 31 C 0.000000 32 H 5.715426 0.000000 33 H 2.933263 4.152841 0.000000 34 H 4.416138 5.390202 5.247593 0.000000 35 H 2.804534 7.004066 4.398970 3.488095 0.000000 36 H 7.763956 9.350315 8.015703 5.249476 5.199870 37 H 9.099260 9.418114 9.050906 5.696333 6.829042 38 H 10.984240 10.354218 10.832805 7.057196 8.936684 39 H 9.376387 8.350298 9.752102 4.963149 8.037907 40 H 7.066456 7.169601 7.724001 2.689726 5.584943 41 H 3.358345 5.063931 5.009552 3.154516 4.414017 42 H 3.376744 6.940007 5.224817 6.904382 5.947382 43 H 2.129402 6.930894 3.786198 6.532395 4.530779 44 H 2.972305 5.153516 2.540643 3.533884 2.451024 45 H 4.130950 4.682946 3.704679 2.395966 3.255686 46 H 4.353299 7.438571 6.392962 2.552164 3.054041 47 H 4.500928 8.579361 6.691775 3.836280 2.508406 48 H 3.199525 7.594390 5.775801 3.651999 2.478166 36 37 38 39 40 36 H 0.000000 37 H 2.263273 0.000000 38 H 4.685984 2.449229 0.000000 39 H 6.304236 4.943563 4.291631 0.000000 40 H 4.769038 4.285874 4.942337 2.465910 0.000000 41 H 8.175462 8.844549 10.137710 7.346880 5.421236 42 H 10.993854 12.214032 13.900813 11.565334 9.465153 43 H 9.610839 11.099813 13.062918 11.484699 9.181638 44 H 5.522460 6.720142 8.685401 7.982260 5.776355 45 H 4.826734 5.504235 7.207167 6.317650 4.271410 46 H 5.799759 6.801706 8.358191 6.287651 3.971308 47 H 5.429566 6.936187 8.818125 7.500506 5.133974 48 H 6.718141 8.072196 9.856831 7.990659 5.625366 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658142 6.246954 4.715948 0.000000 45 H 4.478453 7.181605 6.118474 1.767023 0.000000 46 H 3.371156 6.436774 6.187889 4.651746 4.332318 47 H 4.719867 6.816323 6.074711 4.766477 4.906615 48 H 3.315584 5.103880 4.705175 4.427658 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388962 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6836445370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6437914699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000025 -0.000015 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000223 0.000005877 0.000002284 2 9 0.000002927 0.000004502 0.000002056 3 9 -0.000002932 -0.000002540 -0.000001324 4 8 -0.000001258 -0.000001350 -0.000000550 5 7 0.000005054 -0.000001210 -0.000000165 6 7 0.000005103 -0.000003879 -0.000000735 7 7 0.000007255 -0.000003292 -0.000000291 8 7 -0.000001450 0.000001293 0.000000379 9 7 -0.000003728 -0.000007608 -0.000003419 10 6 0.000006394 -0.000005145 -0.000001218 11 6 0.000006658 -0.000000492 0.000000313 12 6 0.000003081 0.000000366 0.000000595 13 6 0.000000541 0.000000716 0.000000356 14 6 -0.000001241 0.000003230 0.000001271 15 6 -0.000004190 0.000003505 0.000000917 16 6 -0.000001112 0.000003289 0.000001063 17 6 -0.000000228 0.000004244 0.000001640 18 6 -0.000001168 0.000001716 0.000000614 19 6 -0.000003210 -0.000006047 -0.000002698 20 6 -0.000001673 -0.000000181 -0.000000216 21 6 -0.000000855 0.000000033 -0.000000098 22 6 -0.000001387 -0.000001806 -0.000000925 23 6 -0.000002747 -0.000004042 -0.000001880 24 6 -0.000003578 -0.000004327 -0.000002165 25 6 -0.000002899 -0.000002454 -0.000001278 26 6 0.000000156 0.000000885 0.000000312 27 6 -0.000001274 -0.000000949 -0.000000602 28 6 -0.000001435 -0.000000885 -0.000000440 29 6 -0.000000119 0.000001031 0.000000356 30 6 0.000001411 0.000002773 0.000001158 31 6 0.000001437 0.000002636 0.000001184 32 1 0.000006799 -0.000006917 -0.000001932 33 1 0.000007090 0.000000804 0.000001188 34 1 -0.000001368 -0.000001154 -0.000000717 35 1 -0.000000142 0.000004903 0.000001904 36 1 0.000000189 0.000005065 0.000002025 37 1 0.000000227 0.000001746 0.000000692 38 1 -0.000000750 -0.000001648 -0.000000716 39 1 -0.000004551 -0.000006028 -0.000002884 40 1 -0.000003630 -0.000002618 -0.000001424 41 1 -0.000002438 -0.000002341 -0.000001213 42 1 -0.000000256 0.000001004 0.000000374 43 1 0.000002439 0.000004237 0.000001946 44 1 0.000004175 0.000002395 0.000001421 45 1 0.000003291 0.000000105 0.000000449 46 1 -0.000005254 0.000001801 0.000000098 47 1 -0.000005174 0.000005188 0.000001422 48 1 -0.000004405 0.000003569 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007608 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000083 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 2.05D-11 DEPred=-3.41D-11 R=-6.00D-01 Trust test=-6.00D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.36098458D-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: 0.43779 0.56221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 -0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 -0.00000 0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 -0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 -0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 0.00000 0.00000 -0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 -0.00000 0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 -0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A8 1.95799 -0.00000 -0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 -0.00000 0.00000 -0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 0.00000 1.88572 A18 1.93288 -0.00000 -0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 -0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 0.00000 1.91348 A22 1.92780 0.00000 -0.00000 0.00000 -0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90080 -0.00000 -0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 0.00000 1.91480 A27 1.94192 0.00000 -0.00000 0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 -0.00000 0.00000 -0.00000 1.91648 A29 1.87957 -0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 -0.00000 0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91849 A34 1.92607 0.00000 0.00000 -0.00000 0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 -0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 0.00000 -0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24849 -0.00000 -0.00000 -0.00000 -0.00000 2.24848 A45 1.98929 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 -0.00000 0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 -0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 -0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 0.00000 -0.00000 0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 0.00000 2.07559 A51 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 -0.00000 0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 0.00000 -0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 -0.00000 0.00000 -0.00000 2.08969 A61 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 0.00000 2.10006 A63 2.10832 -0.00000 -0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 -0.00000 0.00000 -0.00000 2.13462 A68 2.04479 -0.00000 -0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 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0.00000 -0.84945 D7 -2.93283 -0.00000 0.00000 0.00000 0.00000 -2.93283 D8 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 -0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13719 0.00000 -0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 -0.00000 -0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 -0.00000 -0.00000 -0.00000 0.08222 D14 -1.34613 0.00000 0.00001 -0.00000 0.00001 -1.34612 D15 2.79843 0.00000 0.00001 -0.00000 0.00001 2.79844 D16 0.75154 0.00000 0.00001 -0.00000 0.00001 0.75155 D17 1.70918 0.00000 0.00001 -0.00000 0.00001 1.70919 D18 -0.42944 0.00000 0.00001 -0.00000 0.00001 -0.42943 D19 -2.47633 0.00000 0.00001 -0.00000 0.00001 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 0.00000 -0.00000 0.00000 -0.00000 0.00587 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0.00000 -0.00000 0.00000 -0.00000 -3.13368 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 -0.00000 0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 0.00000 -0.00894 D103 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 0.00000 -0.00000 3.13906 D105 0.02857 0.00000 -0.00000 0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.874048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103411 6.707359 2 9 0 -1.697002 11.031344 3.033316 3 9 0 2.321676 9.168294 -0.073679 4 8 0 1.177103 8.315086 4.493232 5 7 0 1.079504 11.286950 4.980479 6 7 0 2.365775 11.070346 5.323374 7 7 0 2.157540 13.025844 4.211450 8 7 0 -0.480709 7.326360 6.511799 9 7 0 3.577545 4.015319 12.028162 10 6 0 2.968088 12.140443 4.841992 11 6 0 0.976257 12.449062 4.316282 12 6 0 0.046935 10.313922 5.241099 13 6 0 0.063433 9.133613 4.239870 14 6 0 -1.258355 8.319589 4.396131 15 6 0 -1.263085 7.089970 3.487265 16 6 0 -1.428189 7.895644 5.824563 17 6 0 -2.170586 7.374868 8.072483 18 6 0 -0.877308 7.027776 7.795509 19 6 0 2.820986 4.525307 11.312745 20 6 0 0.069022 6.385151 8.712403 21 6 0 -0.209784 6.269729 10.078393 22 6 0 0.686047 5.658898 10.933817 23 6 0 1.889907 5.153182 10.432334 24 6 0 2.181794 5.265558 9.070266 25 6 0 1.276018 5.876134 8.223186 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221568 9.170870 1.995444 28 6 0 1.318247 9.627098 0.694055 29 6 0 0.425101 10.532913 0.153626 30 6 0 -0.603149 11.000363 0.960308 31 6 0 -0.697123 10.542552 2.259205 32 1 0 4.028946 12.289685 4.956920 33 1 0 0.036025 12.825305 3.949060 34 1 0 0.990442 7.853041 5.328558 35 1 0 -2.085188 8.975606 4.125582 36 1 0 -2.727382 7.232325 8.982249 37 1 0 -1.128339 6.670711 10.482282 38 1 0 0.463851 5.576377 11.987637 39 1 0 3.111373 4.873673 8.683860 40 1 0 1.495469 5.957883 7.169243 41 1 0 1.937460 8.463528 2.382130 42 1 0 0.535742 10.864235 -0.867930 43 1 0 -1.327374 11.713813 0.596291 44 1 0 -0.907528 10.831625 5.209932 45 1 0 0.199410 9.921303 6.243553 46 1 0 -0.412942 6.452168 3.721829 47 1 0 -2.178839 6.518880 3.627765 48 1 0 -1.198188 7.387808 2.442299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646707 4.215435 4.784839 0.000000 5 N 5.382835 3.400848 5.619271 3.013123 0.000000 6 N 6.202810 4.663909 5.722580 3.113444 1.348698 7 N 7.487713 4.497057 5.768011 4.819948 2.185708 8 N 2.551088 5.225526 7.390169 2.792944 4.523879 9 N 9.328286 12.567924 13.213059 9.001405 10.430084 10 C 7.365003 5.124888 5.780600 4.238233 2.077108 11 C 6.296679 3.286676 5.643168 4.142633 1.342506 12 C 3.966935 2.903500 5.893536 2.414940 1.442534 13 C 3.993459 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752916 3.991087 5.463539 2.909879 5.033095 16 C 1.731084 4.206653 7.104251 2.955659 4.301390 17 C 1.711817 6.243981 9.474004 4.990198 5.952139 18 C 2.538354 6.275263 8.760104 4.096682 5.467547 19 C 8.171468 11.458171 12.306798 7.973113 9.426036 20 C 3.975386 7.547050 9.487653 4.770104 6.243073 21 C 4.688071 8.632375 10.857003 6.107451 7.267977 22 C 6.059508 9.846828 11.668595 6.984097 8.201951 23 C 6.748947 10.107629 11.255392 6.765993 8.246367 24 C 6.284006 9.205113 9.942969 5.590909 7.361967 25 C 4.971932 7.896188 8.987196 4.457670 6.311156 26 C 5.204325 2.363644 3.615496 2.349790 2.869536 27 C 6.352254 3.613391 2.343398 2.640698 3.661749 28 C 7.503184 4.066421 1.344167 4.021821 4.602775 29 C 7.741324 3.611699 2.347519 4.931170 4.929028 30 C 6.834385 2.344107 3.602805 4.781377 4.367520 31 C 5.531728 1.355701 4.055130 3.669497 3.334047 32 H 8.284717 6.170102 6.161557 4.913803 3.115324 33 H 6.208103 2.657116 5.897487 4.684043 2.125844 34 H 4.137664 4.753115 5.717188 0.972676 3.452654 35 H 2.845103 2.360040 6.090268 3.348731 4.011039 36 H 2.442263 7.133304 10.547549 6.047202 6.851754 37 H 4.410329 8.650178 11.382830 6.624783 7.513592 38 H 6.752839 10.705410 12.721191 8.010952 9.060349 39 H 7.106809 9.641889 9.785800 5.757264 7.679430 40 H 4.915328 7.282704 7.965506 3.580335 5.776043 41 H 6.501104 4.497448 2.583663 2.248761 3.931821 42 H 8.765270 4.498087 2.587781 5.970893 5.888824 43 H 7.270611 2.557632 4.499343 5.745425 5.019600 44 H 3.696771 2.323965 6.411784 3.345492 2.051406 45 H 3.625311 3.890268 6.706597 2.568938 2.057891 46 H 4.223606 4.805384 5.409377 2.567834 5.214088 47 H 3.538164 4.576884 6.401149 3.903554 5.931368 48 H 4.648458 3.724711 4.678645 3.272336 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688504 0.000000 9 N 9.807955 12.012783 7.606753 0.000000 10 C 1.318946 1.355915 6.152874 10.864167 0.000000 11 C 2.201330 1.318749 5.760653 11.720401 2.083028 12 C 2.440485 3.587388 3.289167 9.909685 3.468227 13 C 3.197764 4.419904 2.953628 9.960092 4.223813 14 C 4.643357 5.818186 2.463186 10.008025 5.714940 15 C 5.690633 6.889101 3.133017 10.287473 6.726469 16 C 4.972332 6.463632 1.301575 8.865605 6.189589 17 C 6.464730 8.097764 2.300819 7.744352 7.717043 18 C 5.742074 7.617913 1.376355 6.843681 7.046254 19 C 8.883542 11.096291 6.464996 1.159436 9.994127 20 C 6.221868 8.289710 2.455755 5.377742 7.517184 21 C 7.231157 9.255827 3.729673 4.819526 8.484342 22 C 7.973853 10.081042 4.867853 3.501386 9.183054 23 C 7.832033 10.037421 5.070810 2.586411 9.013113 24 C 6.911484 9.155911 4.228662 3.501481 8.109291 25 C 6.047836 8.245572 2.849226 4.820530 7.316908 26 C 3.619718 4.165591 4.409662 11.309558 4.257387 27 C 3.999042 4.543957 5.166956 11.523271 4.468952 28 C 4.960935 4.962656 6.509669 12.847509 5.122916 29 C 5.548093 5.067739 7.178359 13.907607 5.570611 30 C 5.277855 4.721642 6.658254 13.739230 5.396387 31 C 4.364521 4.257593 5.336224 12.502403 4.760023 32 H 2.094568 2.144718 6.883985 10.893639 1.077452 33 H 3.224338 2.147066 6.088764 12.467161 3.140598 34 H 3.498945 5.419219 1.960035 8.142844 4.746541 35 H 5.062975 5.866220 3.314875 10.914292 6.005417 36 H 7.352416 8.954767 3.340584 7.705765 8.583107 37 H 7.627578 9.513572 4.076031 5.620160 8.860674 38 H 8.843835 10.901019 5.825756 3.483337 10.020899 39 H 7.088550 9.347200 4.861746 3.484027 8.221097 40 H 5.504720 7.690446 2.492036 5.631846 6.768217 41 H 3.953462 4.920322 4.918827 10.748133 4.542337 42 H 6.459392 5.753510 8.246825 14.915408 6.336263 43 H 6.033135 5.189935 7.413490 14.629174 6.054667 44 H 3.283956 3.899513 3.763498 10.633258 4.107162 45 H 2.619192 4.195461 2.695969 8.930518 3.815041 46 H 5.622614 7.075332 2.924506 9.531914 6.711379 47 H 6.651650 7.841266 3.442865 10.486680 7.717978 48 H 5.879074 6.795459 4.132721 11.228094 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054013 4.644586 4.772101 3.903873 4.682836 18 C 6.703063 4.263566 4.238173 3.656466 4.325928 19 C 10.730303 8.835628 8.880662 8.881281 9.192131 20 C 7.544532 5.242679 5.249536 4.912655 5.438138 21 C 8.531868 6.310374 6.508827 6.131030 6.724968 22 C 9.485901 7.381379 7.567709 7.321292 7.829318 23 C 9.564032 7.548424 7.584619 7.508224 7.869338 24 C 8.698069 6.686264 6.540797 6.558145 6.809227 25 C 7.652263 5.486115 5.286619 5.199987 5.509028 26 C 3.290233 2.527701 1.516850 2.516212 3.004203 27 C 4.024054 3.636015 2.525889 3.554996 3.567797 28 C 4.604451 4.771119 3.793533 4.696150 4.571905 29 C 4.615528 5.106206 4.334308 5.072640 5.081040 30 C 3.981936 4.383946 3.832051 4.406895 4.702361 31 C 3.265968 3.081815 2.546878 3.134167 3.707932 32 H 3.123257 4.454303 5.118618 6.635639 7.563234 33 H 1.077240 2.824274 3.703229 4.709222 5.898729 34 H 4.706199 2.637004 1.919493 2.478744 3.008491 35 H 4.633973 2.753437 2.157452 1.089591 2.153816 36 H 7.918493 5.584736 5.821830 4.936867 5.688522 37 H 8.708513 6.490320 6.815711 6.306895 7.008865 38 H 10.312421 8.254328 8.534762 8.253615 8.805089 39 H 9.001165 7.130197 6.869213 7.025203 7.145100 40 H 7.109457 4.979064 4.551618 4.566329 4.737954 41 H 4.533137 3.895093 2.722534 3.780232 3.653966 42 H 5.438914 6.153211 5.413662 6.115909 6.037265 43 H 4.436850 5.042089 4.676264 5.095519 5.453603 44 H 2.638817 1.086271 2.183353 2.663772 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213366 46 H 6.184334 4.175263 2.772265 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715880 6.598112 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218306 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521224 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257516 6.734458 27 C 4.827998 7.187679 6.529845 10.533351 7.362481 28 C 6.071487 8.466741 7.874489 11.876156 8.738689 29 C 6.522989 8.911741 8.507680 12.897966 9.517530 30 C 5.829318 8.135362 7.910536 12.681641 9.046931 31 C 4.500262 6.782295 6.560242 11.425888 7.714579 32 H 7.059796 8.502727 7.734120 10.106495 8.040409 33 H 5.473846 7.181853 7.017171 11.439835 8.010375 34 H 2.469334 4.213059 3.202405 7.087679 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825424 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102206 6.268091 9.800310 6.919758 42 H 7.580172 9.971503 9.579681 13.920244 10.585971 43 H 6.474828 8.685097 8.601758 13.554553 9.808967 44 H 3.044478 4.662476 4.599499 9.534977 5.743873 45 H 2.632095 3.930165 3.455486 7.854053 4.314694 46 H 2.745149 4.782142 4.140269 8.473080 5.014240 47 H 2.699051 4.526401 4.395799 9.382510 5.560962 48 H 3.427901 5.713554 5.374890 10.150492 6.474978 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053642 8.999000 7.884246 6.673715 27 C 8.706288 9.618484 9.368543 8.137972 7.045780 28 C 10.083284 10.999956 10.732046 9.483125 8.411857 29 C 10.820296 11.833707 11.693545 10.504164 9.355610 30 C 10.279743 11.387017 11.407196 10.315780 9.085064 31 C 8.923801 10.050479 10.126108 9.084348 7.825459 32 H 8.968623 9.532346 9.245827 8.346852 7.705890 33 H 8.978013 10.028297 10.214264 9.379810 8.252073 34 H 5.148626 6.027093 5.843527 4.702634 3.516900 35 H 6.802564 8.064265 8.377794 7.511424 6.139609 36 H 2.909711 4.235066 5.267346 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285883 9.086436 8.704391 7.417403 6.422620 42 H 11.894842 12.899587 12.733650 11.524860 10.396035 43 H 10.990783 12.148264 12.253184 11.211713 9.951165 44 H 6.708178 7.877782 8.206329 7.444944 6.197133 45 H 5.311067 6.356374 6.568001 5.796215 4.630488 46 H 6.362426 7.338244 7.212583 6.061887 4.842170 47 H 6.749063 7.894653 8.044997 7.085672 5.785071 48 H 7.780551 8.868222 8.852714 7.736806 6.467264 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137114 5.136022 5.710454 6.256643 6.252325 33 H 3.395664 4.310107 4.740008 4.451040 3.559719 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234970 8.256367 9.528705 9.938642 9.113836 37 H 8.326472 9.154194 10.513581 11.136018 10.473285 38 H 10.034380 10.646052 12.028438 12.830142 12.335319 39 H 8.099973 8.171424 9.468228 10.583380 10.535049 40 H 5.844660 6.096434 7.444637 8.443665 8.269322 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360037 3.611561 4.716420 5.485150 5.324308 47 H 3.995878 4.610888 5.522435 5.912918 5.448102 48 H 2.664135 3.038784 3.795158 4.214828 3.949801 31 32 33 34 35 31 C 0.000000 32 H 5.715407 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390217 5.247603 0.000000 35 H 2.804533 7.004062 4.398964 3.488095 0.000000 36 H 7.763947 9.350301 8.015662 5.249472 5.199871 37 H 9.099236 9.418072 9.050842 5.696315 6.829036 38 H 10.984222 10.354197 10.832761 7.057182 8.936681 39 H 9.376408 8.350405 9.752156 4.963168 8.037910 40 H 7.066480 7.169700 7.724056 2.689758 5.584948 41 H 3.358345 5.063925 5.009573 3.154517 4.414017 42 H 3.376745 6.939976 5.224835 6.904383 5.947381 43 H 2.129402 6.930865 3.786203 6.532395 4.530778 44 H 2.972310 5.153516 2.540639 3.533882 2.451022 45 H 4.130950 4.682949 3.704675 2.395966 3.255692 46 H 4.353306 7.438577 6.392971 2.552158 3.054041 47 H 4.500930 8.579362 6.691775 3.836277 2.508405 48 H 3.199531 7.594383 5.775811 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175462 8.844533 10.137698 7.346899 5.421260 42 H 10.993851 12.214012 13.900798 11.565353 9.465174 43 H 9.610830 11.099789 13.062901 11.484719 9.181660 44 H 5.522428 6.720092 8.685367 7.982289 5.776388 45 H 4.826714 5.504188 7.207136 6.317689 4.271460 46 H 5.799767 6.801711 8.358191 6.287622 3.971274 47 H 5.429586 6.936210 8.818139 7.500476 5.133939 48 H 6.718151 8.072201 9.856832 7.990637 5.625343 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478449 7.181603 6.118474 1.767023 0.000000 46 H 3.371165 6.436786 6.187899 4.651743 4.332316 47 H 4.719870 6.816328 6.074715 4.766472 4.906617 48 H 3.315582 5.103888 4.705184 4.427658 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839439704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440908949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000014 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2547 485. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000131 0.000005884 0.000002344 2 9 0.000002975 0.000004398 0.000002062 3 9 -0.000002899 -0.000002573 -0.000001333 4 8 -0.000001105 -0.000001396 -0.000000683 5 7 0.000004876 -0.000001460 0.000000121 6 7 0.000004684 -0.000003811 -0.000000994 7 7 0.000007832 -0.000003250 -0.000000326 8 7 -0.000001478 0.000001336 0.000000310 9 7 -0.000003723 -0.000007596 -0.000003429 10 6 0.000006395 -0.000004745 -0.000001237 11 6 0.000006649 -0.000000978 0.000000405 12 6 0.000003276 0.000000638 0.000000598 13 6 0.000000235 0.000000780 0.000000352 14 6 -0.000001185 0.000003270 0.000001135 15 6 -0.000004206 0.000003488 0.000000887 16 6 -0.000000905 0.000003265 0.000001190 17 6 -0.000000298 0.000004212 0.000001619 18 6 -0.000001125 0.000001814 0.000000548 19 6 -0.000003195 -0.000006066 -0.000002668 20 6 -0.000001634 -0.000000221 -0.000000253 21 6 -0.000000884 0.000000029 -0.000000072 22 6 -0.000001402 -0.000001867 -0.000000887 23 6 -0.000002716 -0.000004054 -0.000001897 24 6 -0.000003513 -0.000004302 -0.000002106 25 6 -0.000002978 -0.000002390 -0.000001314 26 6 0.000000114 0.000000853 0.000000366 27 6 -0.000001326 -0.000000943 -0.000000538 28 6 -0.000001448 -0.000000820 -0.000000512 29 6 -0.000000129 0.000000989 0.000000384 30 6 0.000001379 0.000002766 0.000001239 31 6 0.000001442 0.000002690 0.000001200 32 1 0.000006769 -0.000006942 -0.000001930 33 1 0.000007009 0.000000920 0.000001144 34 1 -0.000001383 -0.000001226 -0.000000631 35 1 -0.000000129 0.000004905 0.000001899 36 1 0.000000172 0.000005060 0.000001990 37 1 0.000000214 0.000001682 0.000000679 38 1 -0.000000758 -0.000001681 -0.000000731 39 1 -0.000004541 -0.000005996 -0.000002872 40 1 -0.000003618 -0.000002581 -0.000001422 41 1 -0.000002401 -0.000002387 -0.000001201 42 1 -0.000000253 0.000001002 0.000000367 43 1 0.000002458 0.000004231 0.000001941 44 1 0.000004208 0.000002423 0.000001430 45 1 0.000003245 0.000000081 0.000000409 46 1 -0.000005237 0.000001800 0.000000104 47 1 -0.000005184 0.000005190 0.000001432 48 1 -0.000004411 0.000003582 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007832 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000020 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= -2.68D-11 DEPred=-3.87D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.33137282D-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= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 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1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -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 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.423430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902696 8.103402 6.707356 2 9 0 -1.697000 11.031348 3.033320 3 9 0 2.321669 9.168291 -0.073682 4 8 0 1.177101 8.315081 4.493229 5 7 0 1.079511 11.286945 4.980479 6 7 0 2.365782 11.070336 5.323369 7 7 0 2.157550 13.025837 4.211449 8 7 0 -0.480710 7.326362 6.511800 9 7 0 3.577550 4.015334 12.028168 10 6 0 2.968097 12.140433 4.841988 11 6 0 0.976265 12.449058 4.316284 12 6 0 0.046938 10.313921 5.241099 13 6 0 0.063432 9.133612 4.239869 14 6 0 -1.258357 8.319591 4.396132 15 6 0 -1.263091 7.089974 3.487264 16 6 0 -1.428191 7.895644 5.824563 17 6 0 -2.170591 7.374858 8.072480 18 6 0 -0.877310 7.027773 7.795508 19 6 0 2.820989 4.525318 11.312749 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209793 6.269715 10.078390 22 6 0 0.686040 5.658888 10.933816 23 6 0 1.889909 5.153190 10.432337 24 6 0 2.181803 5.265579 9.070271 25 6 0 1.276025 5.876151 8.223190 26 6 0 0.193138 9.629453 2.812231 27 6 0 1.221565 9.170868 1.995442 28 6 0 1.318242 9.627097 0.694053 29 6 0 0.425099 10.532915 0.153627 30 6 0 -0.603149 11.000367 0.960310 31 6 0 -0.697123 10.542555 2.259207 32 1 0 4.028956 12.289671 4.956913 33 1 0 0.036033 12.825306 3.949065 34 1 0 0.990440 7.853038 5.328556 35 1 0 -2.085189 8.975610 4.125584 36 1 0 -2.727388 7.232311 8.982244 37 1 0 -1.128354 6.670684 10.482276 38 1 0 0.463838 5.576356 11.987633 39 1 0 3.111389 4.873707 8.683869 40 1 0 1.495483 5.957910 7.169250 41 1 0 1.937455 8.463523 2.382127 42 1 0 0.535738 10.864237 -0.867929 43 1 0 -1.327373 11.713819 0.596295 44 1 0 -0.907522 10.831626 5.209934 45 1 0 0.199414 9.921300 6.243553 46 1 0 -0.412949 6.452169 3.721825 47 1 0 -2.178846 6.518884 3.627764 48 1 0 -1.198196 7.387812 2.442298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850269 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382845 3.400848 5.619270 3.013123 0.000000 6 N 6.202820 4.663908 5.722577 3.113443 1.348698 7 N 7.487724 4.497058 5.768010 4.819948 2.185708 8 N 2.551088 5.225524 7.390170 2.792943 4.523876 9 N 9.328286 12.567920 13.213061 9.001405 10.430074 10 C 7.365014 5.124888 5.780598 4.238232 2.077108 11 C 6.296689 3.286677 5.643168 4.142633 1.342506 12 C 3.966944 2.903500 5.893536 2.414940 1.442534 13 C 3.993462 2.855921 4.869042 1.405149 2.493544 14 C 2.844705 3.066479 5.789311 2.437397 3.822601 15 C 3.752910 3.991087 5.463538 2.909878 5.033095 16 C 1.731084 4.206653 7.104250 2.955659 4.301391 17 C 1.711817 6.243984 9.474004 4.990200 5.952147 18 C 2.538354 6.275264 8.760105 4.096683 5.467548 19 C 8.171469 11.458167 12.306801 7.973113 9.426027 20 C 3.975386 7.547049 9.487654 4.770105 6.243070 21 C 4.688071 8.632378 10.857008 6.107456 7.267985 22 C 6.059508 9.846829 11.668599 6.984101 8.201955 23 C 6.748948 10.107626 11.255394 6.765993 8.246360 24 C 6.284007 9.205106 9.942968 5.590904 7.361949 25 C 4.971932 7.896182 8.987194 4.457665 6.311140 26 C 5.204327 2.363644 3.615496 2.349790 2.869536 27 C 6.352255 3.613391 2.343398 2.640698 3.661749 28 C 7.503185 4.066421 1.344167 4.021821 4.602775 29 C 7.741325 3.611699 2.347519 4.931170 4.929028 30 C 6.834388 2.344107 3.602805 4.781377 4.367520 31 C 5.531731 1.355701 4.055130 3.669497 3.334046 32 H 8.284727 6.170102 6.161553 4.913801 3.115324 33 H 6.208114 2.657118 5.897489 4.684044 2.125844 34 H 4.137666 4.753114 5.717188 0.972676 3.452652 35 H 2.845103 2.360040 6.090268 3.348731 4.011039 36 H 2.442263 7.133308 10.547549 6.047204 6.851763 37 H 4.410328 8.650185 11.382837 6.624791 7.513608 38 H 6.752839 10.705413 12.721198 8.010959 9.060358 39 H 7.106810 9.641880 9.785796 5.757255 7.679404 40 H 4.915329 7.282694 7.965501 3.580323 5.776017 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765272 4.498087 2.587781 5.970892 5.888824 43 H 7.270614 2.557632 4.499343 5.745425 5.019600 44 H 3.696782 2.323965 6.411783 3.345492 2.051406 45 H 3.625321 3.890268 6.706597 2.568938 2.057891 46 H 4.223601 4.805383 5.409375 2.567833 5.214087 47 H 3.538155 4.576884 6.401148 3.903554 5.931368 48 H 4.648453 3.724710 4.678644 3.272336 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851003 6.688501 0.000000 9 N 9.807944 12.012770 7.606753 0.000000 10 C 1.318946 1.355915 6.152871 10.864154 0.000000 11 C 2.201330 1.318749 5.760650 11.720390 2.083028 12 C 2.440485 3.587388 3.289164 9.909678 3.468228 13 C 3.197763 4.419904 2.953627 9.960090 4.223813 14 C 4.643356 5.818186 2.463187 10.008027 5.714940 15 C 5.690632 6.889100 3.133021 10.287480 6.726468 16 C 4.972333 6.463633 1.301575 8.865605 6.189590 17 C 6.464738 8.097773 2.300819 7.744352 7.717052 18 C 5.742075 7.617914 1.376355 6.843682 7.046256 19 C 8.883532 11.096280 6.464997 1.159436 9.994116 20 C 6.221866 8.289707 2.455756 5.377742 7.517182 21 C 7.231167 9.255835 3.729674 4.819526 8.484351 22 C 7.973858 10.081046 4.867854 3.501386 9.183059 23 C 7.832026 10.037413 5.070811 2.586411 9.013105 24 C 6.911464 9.155891 4.228662 3.501481 8.109269 25 C 6.047817 8.245554 2.849226 4.820530 7.316889 26 C 3.619716 4.165591 4.409661 11.309557 4.257385 27 C 3.999039 4.543957 5.166955 11.523271 4.468950 28 C 4.960932 4.962655 6.509669 12.847510 5.122913 29 C 5.548091 5.067738 7.178359 13.907607 5.570609 30 C 5.277853 4.721641 6.658253 13.739228 5.396385 31 C 4.364520 4.257593 5.336223 12.502401 4.760022 32 H 2.094568 2.144718 6.883981 10.893625 1.077452 33 H 3.224338 2.147066 6.088761 12.467150 3.140598 34 H 3.498942 5.419217 1.960035 8.142844 4.746538 35 H 5.062974 5.866221 3.314875 10.914292 6.005417 36 H 7.352427 8.954778 3.340584 7.705766 8.583118 37 H 7.627598 9.513591 4.076033 5.620160 8.860695 38 H 8.843846 10.901030 5.825757 3.483337 10.020911 39 H 7.088519 9.347169 4.861746 3.484027 8.221063 40 H 5.504689 7.690417 2.492035 5.631846 6.768185 41 H 3.953460 4.920322 4.918827 10.748135 4.542335 42 H 6.459390 5.753509 8.246825 14.915408 6.336261 43 H 6.033133 5.189935 7.413489 14.629172 6.054665 44 H 3.283956 3.899513 3.763496 10.633251 4.107162 45 H 2.619193 4.195461 2.695965 8.930510 3.815041 46 H 5.622612 7.075331 2.924511 9.531924 6.711377 47 H 6.651649 7.841266 3.442869 10.486688 7.717977 48 H 5.879073 6.795458 4.132724 11.228101 6.760467 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.696000 2.528857 1.560185 0.000000 15 C 5.867008 3.896916 2.550008 1.529059 0.000000 16 C 5.365622 2.892144 2.503749 1.499663 2.477767 17 C 7.054021 4.644592 4.772104 3.903873 4.682833 18 C 6.703064 4.263567 4.238174 3.656466 4.325929 19 C 10.730293 8.835622 8.880660 8.881282 9.192138 20 C 7.544529 5.242677 5.249536 4.912656 5.438141 21 C 8.531874 6.310380 6.508831 6.131031 6.724969 22 C 9.485904 7.381382 7.567712 7.321293 7.829320 23 C 9.564024 7.548419 7.584618 7.508225 7.869344 24 C 8.698051 6.686251 6.540792 6.558146 6.809235 25 C 7.652247 5.486102 5.286613 5.199987 5.509036 26 C 3.290234 2.527701 1.516850 2.516212 3.004202 27 C 4.024054 3.636015 2.525889 3.554996 3.567796 28 C 4.604451 4.771118 3.793533 4.696150 4.571904 29 C 4.615529 5.106206 4.334308 5.072640 5.081040 30 C 3.981937 4.383945 3.832051 4.406895 4.702360 31 C 3.265969 3.081815 2.546878 3.134167 3.707932 32 H 3.123256 4.454303 5.118617 6.635638 7.563232 33 H 1.077241 2.824274 3.703231 4.709223 5.898730 34 H 4.706198 2.637003 1.919493 2.478745 3.008493 35 H 4.633973 2.753437 2.157452 1.089591 2.153816 36 H 7.918502 5.584744 5.821833 4.936867 5.688518 37 H 8.708530 6.490333 6.815718 6.306897 7.008863 38 H 10.312430 8.254335 8.534766 8.253617 8.805090 39 H 9.001139 7.130178 6.869204 7.025203 7.145111 40 H 7.109431 4.979044 4.551607 4.566329 4.737966 41 H 4.533138 3.895093 2.722534 3.780231 3.653965 42 H 5.438914 6.153211 5.413662 6.115909 6.037264 43 H 4.436851 5.042089 4.676264 5.095519 5.453603 44 H 2.638817 1.086271 2.183353 2.663772 4.134488 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184334 4.175263 2.772264 2.157932 1.088373 47 H 6.752462 4.686071 3.498469 2.163384 1.088343 48 H 5.818618 4.236244 2.805492 2.165479 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714148 3.014920 2.496354 3.708396 1.398922 22 C 5.964689 4.392281 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938419 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191981 5.722556 10.257515 6.734459 27 C 4.827998 7.187681 6.529846 10.533352 7.362482 28 C 6.071487 8.466742 7.874490 11.876157 8.738690 29 C 6.522989 8.911743 8.507681 12.897966 9.517530 30 C 5.829318 8.135364 7.910536 12.681639 9.046931 31 C 4.500262 6.782297 6.560243 11.425886 7.714578 32 H 7.059797 8.502736 7.734121 10.106483 8.040407 33 H 5.473848 7.181860 7.017172 11.439826 8.010372 34 H 2.469335 4.213062 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718315 2.721996 4.570514 2.155850 38 H 6.851445 5.050074 4.634566 2.667642 3.396640 39 H 6.157557 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032823 2.677117 4.580161 2.144447 41 H 4.847724 7.102207 6.268092 9.800312 6.919760 42 H 7.580172 9.971504 9.579681 13.920244 10.585972 43 H 6.474829 8.685099 8.601758 13.554551 9.808967 44 H 3.044479 4.662484 4.599500 9.534971 5.743872 45 H 2.632096 3.930173 3.455487 7.854045 4.314692 46 H 2.745149 4.782140 4.140271 8.473089 5.014245 47 H 2.699050 4.526395 4.395799 9.382518 5.560966 48 H 3.427901 5.713552 5.374891 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015439 9.053645 8.998999 7.884241 6.673710 27 C 8.706292 9.618488 9.368544 8.137970 7.045777 28 C 10.083288 10.999960 10.732047 9.483123 8.411854 29 C 10.820300 11.833710 11.693545 10.504160 9.355607 30 C 10.279746 11.387020 11.407195 10.315775 9.085060 31 C 8.923804 10.050482 10.126107 9.084343 7.825454 32 H 8.968633 9.532352 9.245818 8.346829 7.705870 33 H 8.978019 10.028300 10.214256 9.379795 8.252059 34 H 5.148630 6.027096 5.843527 4.702629 3.516895 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909710 4.235065 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285888 9.086441 8.704393 7.417401 6.422617 42 H 11.894846 12.899590 12.733650 11.524857 10.396032 43 H 10.990786 12.148266 12.253183 11.211708 9.951160 44 H 6.708183 7.877784 8.206324 7.444932 6.197122 45 H 5.311073 6.356377 6.567995 5.796200 4.630473 46 H 6.362428 7.338248 7.212591 6.061899 4.842181 47 H 6.749061 7.894654 8.045004 7.085684 5.785083 48 H 7.780552 8.868224 8.852720 7.736815 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136019 5.710451 6.256640 6.252323 33 H 3.395666 4.310109 4.740011 4.451042 3.559721 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234973 8.256369 9.528706 9.938644 9.113839 37 H 8.326480 9.154201 10.513588 11.136025 10.473292 38 H 10.034385 10.646058 12.028444 12.830147 12.335323 39 H 8.099966 8.171418 9.468223 10.583374 10.535042 40 H 5.844651 6.096427 7.444631 8.443658 8.269314 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263850 45 H 3.443717 4.433327 5.668799 6.124721 5.451710 46 H 3.360036 3.611559 4.716418 5.485148 5.324307 47 H 3.995878 4.610887 5.522434 5.912918 5.448102 48 H 2.664135 3.038784 3.795157 4.214827 3.949800 31 32 33 34 35 31 C 0.000000 32 H 5.715405 0.000000 33 H 2.933273 4.152841 0.000000 34 H 4.416138 5.390214 5.247602 0.000000 35 H 2.804533 7.004061 4.398966 3.488095 0.000000 36 H 7.763950 9.350313 8.015671 5.249474 5.199871 37 H 9.099243 9.418094 9.050857 5.696322 6.829038 38 H 10.984227 10.354211 10.832768 7.057188 8.936682 39 H 9.376400 8.350368 9.752133 4.963160 8.037909 40 H 7.066471 7.169666 7.724034 2.689746 5.584947 41 H 3.358345 5.063922 5.009575 3.154517 4.414017 42 H 3.376745 6.939973 5.224837 6.904383 5.947382 43 H 2.129402 6.930863 3.786205 6.532395 4.530779 44 H 2.972309 5.153516 2.540639 3.533881 2.451022 45 H 4.130950 4.682949 3.704675 2.395964 3.255692 46 H 4.353305 7.438575 6.392973 2.552160 3.054041 47 H 4.500930 8.579360 6.691777 3.836279 2.508406 48 H 3.199531 7.594381 5.775812 3.651993 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263278 0.000000 38 H 4.685986 2.449230 0.000000 39 H 6.304233 4.943563 4.291632 0.000000 40 H 4.769034 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844540 10.137704 7.346894 5.421253 42 H 10.993852 12.214019 13.900803 11.565348 9.465168 43 H 9.610832 11.099795 13.062905 11.484711 9.181653 44 H 5.522436 6.720104 8.685372 7.982272 5.776371 45 H 4.826723 5.504203 7.207143 6.317668 4.271436 46 H 5.799764 6.801710 8.358193 6.287637 3.971290 47 H 5.429579 6.936203 8.818137 7.500492 5.133956 48 H 6.718148 8.072200 9.856833 7.990648 5.625354 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715952 0.000000 45 H 4.478450 7.181603 6.118474 1.767023 0.000000 46 H 3.371163 6.436785 6.187897 4.651744 4.332317 47 H 4.719870 6.816327 6.074715 4.766473 4.906618 48 H 3.315582 5.103887 4.705183 4.427658 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388965 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6839232898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6440702155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000000 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2296 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1302 830. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000155 0.000005899 0.000002315 2 9 0.000002957 0.000004417 0.000002062 3 9 -0.000002907 -0.000002562 -0.000001329 4 8 -0.000001142 -0.000001380 -0.000000651 5 7 0.000004953 -0.000001270 -0.000000002 6 7 0.000004839 -0.000003865 -0.000000891 7 7 0.000007553 -0.000003255 -0.000000350 8 7 -0.000001478 0.000001287 0.000000370 9 7 -0.000003735 -0.000007603 -0.000003438 10 6 0.000006418 -0.000004920 -0.000001178 11 6 0.000006598 -0.000000843 0.000000338 12 6 0.000003221 0.000000557 0.000000605 13 6 0.000000304 0.000000754 0.000000338 14 6 -0.000001197 0.000003247 0.000001160 15 6 -0.000004201 0.000003483 0.000000877 16 6 -0.000000987 0.000003308 0.000001143 17 6 -0.000000213 0.000004223 0.000001613 18 6 -0.000001116 0.000001770 0.000000606 19 6 -0.000003086 -0.000006128 -0.000002567 20 6 -0.000001653 -0.000000204 -0.000000250 21 6 -0.000000853 0.000000055 -0.000000151 22 6 -0.000001484 -0.000001799 -0.000000857 23 6 -0.000002783 -0.000004016 -0.000001952 24 6 -0.000003517 -0.000004313 -0.000002228 25 6 -0.000003028 -0.000002396 -0.000001277 26 6 0.000000141 0.000000851 0.000000336 27 6 -0.000001335 -0.000000928 -0.000000535 28 6 -0.000001433 -0.000000847 -0.000000483 29 6 -0.000000129 0.000000999 0.000000376 30 6 0.000001370 0.000002775 0.000001222 31 6 0.000001460 0.000002660 0.000001205 32 1 0.000006809 -0.000006931 -0.000001918 33 1 0.000007087 0.000000873 0.000001176 34 1 -0.000001378 -0.000001210 -0.000000650 35 1 -0.000000130 0.000004901 0.000001904 36 1 0.000000172 0.000005063 0.000002001 37 1 0.000000235 0.000001706 0.000000689 38 1 -0.000000733 -0.000001667 -0.000000715 39 1 -0.000004543 -0.000006033 -0.000002864 40 1 -0.000003621 -0.000002612 -0.000001420 41 1 -0.000002414 -0.000002369 -0.000001205 42 1 -0.000000254 0.000001004 0.000000362 43 1 0.000002451 0.000004232 0.000001938 44 1 0.000004204 0.000002423 0.000001433 45 1 0.000003256 0.000000086 0.000000417 46 1 -0.000005241 0.000001802 0.000000102 47 1 -0.000005182 0.000005193 0.000001432 48 1 -0.000004409 0.000003579 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007603 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000042 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.05D-11 DEPred=-1.42D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.38004721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 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0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.113206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902680 8.103436 6.707366 2 9 0 -1.697008 11.031332 3.033307 3 9 0 2.321696 9.168305 -0.073668 4 8 0 1.177108 8.315093 4.493239 5 7 0 1.079487 11.286959 4.980481 6 7 0 2.365759 11.070367 5.323380 7 7 0 2.157511 13.025862 4.211454 8 7 0 -0.480709 7.326351 6.511795 9 7 0 3.577536 4.015286 12.028150 10 6 0 2.968064 12.140469 4.842000 11 6 0 0.976232 12.449070 4.316283 12 6 0 0.046924 10.313924 5.241098 13 6 0 0.063434 9.133614 4.239871 14 6 0 -1.258350 8.319582 4.396128 15 6 0 -1.263068 7.089961 3.487267 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170575 7.374893 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820980 4.525281 11.312735 20 6 0 0.069024 6.385150 8.712401 21 6 0 -0.209759 6.269771 10.078399 22 6 0 0.686069 5.658932 10.933821 23 6 0 1.889903 5.153165 10.432327 24 6 0 2.181767 5.265498 9.070250 25 6 0 1.275994 5.876083 8.223173 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995450 28 6 0 1.318261 9.627103 0.694060 29 6 0 0.425112 10.532912 0.153627 30 6 0 -0.603145 11.000356 0.960303 31 6 0 -0.697122 10.542545 2.259200 32 1 0 4.028920 12.289720 4.956931 33 1 0 0.035998 12.825305 3.949057 34 1 0 0.990444 7.853044 5.328562 35 1 0 -2.085186 8.975594 4.125573 36 1 0 -2.727366 7.232362 8.982261 37 1 0 -1.128292 6.670795 10.482296 38 1 0 0.463892 5.576445 11.987647 39 1 0 3.111325 4.873573 8.683836 40 1 0 1.495426 5.957799 7.169224 41 1 0 1.937474 8.463538 2.382140 42 1 0 0.535755 10.864233 -0.867929 43 1 0 -1.327373 11.713801 0.596282 44 1 0 -0.907542 10.831620 5.209928 45 1 0 0.199400 9.921306 6.243553 46 1 0 -0.412924 6.452162 3.721839 47 1 0 -2.178820 6.518866 3.627762 48 1 0 -1.198165 7.387794 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382807 3.400847 5.619270 3.013125 0.000000 6 N 6.202785 4.663908 5.722579 3.113447 1.348698 7 N 7.487682 4.497054 5.768013 4.819952 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523888 9 N 9.328285 12.567932 13.213051 9.001404 10.430106 10 C 7.364975 5.124885 5.780600 4.238237 2.077108 11 C 6.296647 3.286673 5.643170 4.142636 1.342506 12 C 3.966909 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066479 5.789313 2.437398 3.822601 15 C 3.752932 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955658 4.301386 17 C 1.711817 6.243972 9.474002 4.990190 5.952116 18 C 2.538353 6.275261 8.760102 4.096678 5.467541 19 C 8.171468 11.458178 12.306792 7.973112 9.426056 20 C 3.975386 7.547052 9.487650 4.770101 6.243076 21 C 4.688072 8.632364 10.856990 6.107435 7.267951 22 C 6.059508 9.846820 11.668581 6.984083 8.201934 23 C 6.748946 10.107634 11.255386 6.765990 8.246383 24 C 6.284004 9.205130 9.942973 5.590921 7.362012 25 C 4.971930 7.896204 8.987201 4.457685 6.311200 26 C 5.204317 2.363644 3.615496 2.349790 2.869536 27 C 6.352251 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602775 29 C 7.741320 3.611699 2.347519 4.931171 4.929027 30 C 6.834378 2.344107 3.602805 4.781377 4.367519 31 C 5.531719 1.355701 4.055130 3.669497 3.334046 32 H 8.284689 6.170100 6.161556 4.913807 3.115323 33 H 6.208070 2.657112 5.897490 4.684044 2.125844 34 H 4.137657 4.753116 5.717187 0.972676 3.452660 35 H 2.845103 2.360040 6.090269 3.348731 4.011039 36 H 2.442264 7.133293 10.547547 6.047193 6.851725 37 H 4.410330 8.650154 11.382809 6.624756 7.513537 38 H 6.752841 10.705396 12.721172 8.010932 9.060315 39 H 7.106807 9.641916 9.785811 5.757288 7.679501 40 H 4.915324 7.282732 7.965523 3.580371 5.776119 41 H 6.501102 4.497448 2.583663 2.248762 3.931821 42 H 8.765268 4.498087 2.587781 5.970893 5.888823 43 H 7.270603 2.557632 4.499343 5.745425 5.019598 44 H 3.696739 2.323967 6.411785 3.345492 2.051406 45 H 3.625283 3.890270 6.706596 2.568936 2.057890 46 H 4.223619 4.805387 5.409385 2.567834 5.214090 47 H 3.538190 4.576884 6.401153 3.903555 5.931368 48 H 4.648473 3.724715 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688513 0.000000 9 N 9.807981 12.012813 7.606751 0.000000 10 C 1.318946 1.355915 6.152885 10.864198 0.000000 11 C 2.201330 1.318749 5.760660 11.720426 2.083028 12 C 2.440485 3.587388 3.289174 9.909699 3.468227 13 C 3.197765 4.419905 2.953631 9.960095 4.223815 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133008 10.287456 6.726471 16 C 4.972330 6.463628 1.301575 8.865604 6.189587 17 C 6.464708 8.097739 2.300820 7.744351 7.717019 18 C 5.742070 7.617907 1.376355 6.843681 7.046250 19 C 8.883566 11.096317 6.464995 1.159436 9.994155 20 C 6.221873 8.289714 2.455755 5.377741 7.517189 21 C 7.231128 9.255797 3.729670 4.819526 8.484311 22 C 7.973834 10.081023 4.867851 3.501386 9.183034 23 C 7.832052 10.037441 5.070809 2.586412 9.013135 24 C 6.911540 9.155967 4.228662 3.501482 8.109352 25 C 6.047890 8.245623 2.849227 4.820530 7.316964 26 C 3.619718 4.165592 4.409663 11.309559 4.257387 27 C 3.999042 4.543959 5.166956 11.523268 4.468953 28 C 4.960934 4.962657 6.509669 12.847505 5.122915 29 C 5.548091 5.067738 7.178360 13.907606 5.570609 30 C 5.277853 4.721639 6.658255 13.739233 5.396384 31 C 4.364520 4.257592 5.336226 12.502407 4.760021 32 H 2.094568 2.144718 6.883996 10.893674 1.077452 33 H 3.224338 2.147066 6.088769 12.467183 3.140598 34 H 3.498954 5.419227 1.960035 8.142844 4.746550 35 H 5.062975 5.866219 3.314876 10.914293 6.005417 36 H 7.352388 8.954734 3.340584 7.705764 8.583076 37 H 7.627518 9.513508 4.076027 5.620161 8.860610 38 H 8.843796 10.900979 5.825753 3.483337 10.020857 39 H 7.088638 9.347287 4.861748 3.484027 8.221193 40 H 5.504813 7.690532 2.492039 5.631847 6.768312 41 H 3.953463 4.920325 4.918827 10.748128 4.542339 42 H 6.459389 5.753508 8.246826 14.915406 6.336260 43 H 6.033132 5.189931 7.413491 14.629178 6.054663 44 H 3.283956 3.899513 3.763503 10.633272 4.107162 45 H 2.619192 4.195461 2.695978 8.930534 3.815041 46 H 5.622617 7.075337 2.924493 9.531891 6.711384 47 H 6.651652 7.841266 3.442856 10.486661 7.717979 48 H 5.879074 6.795460 4.132712 11.228074 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053989 4.644565 4.772093 3.903874 4.682845 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730324 8.835641 8.880664 8.881278 9.192115 20 C 7.544535 5.242681 5.249535 4.912653 5.438130 21 C 8.531840 6.310352 6.508813 6.131025 6.724968 22 C 9.485883 7.381365 7.567699 7.321288 7.829314 23 C 9.564048 7.548434 7.584621 7.508221 7.869324 24 C 8.698116 6.686296 6.540812 6.558143 6.809203 25 C 7.652307 5.486148 5.286635 5.199986 5.509005 26 C 3.290234 2.527701 1.516850 2.516213 3.004205 27 C 4.024056 3.636015 2.525889 3.554998 3.567800 28 C 4.604452 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981935 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563237 33 H 1.077241 2.824273 3.703229 4.709219 5.898728 34 H 4.706205 2.637008 1.919494 2.478743 3.008485 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918461 5.584712 5.821820 4.936868 5.688533 37 H 8.708455 6.490276 6.815685 6.306889 7.008873 38 H 10.312386 8.254302 8.534744 8.253610 8.805089 39 H 9.001239 7.130247 6.869237 7.025203 7.145069 40 H 7.109532 4.979122 4.551650 4.566329 4.737920 41 H 4.533140 3.895092 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037270 43 H 4.436848 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305744 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533348 7.362478 28 C 6.071488 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911738 8.507678 12.897964 9.517528 30 C 5.829317 8.135356 7.910534 12.681642 9.046931 31 C 4.500261 6.782288 6.560240 11.425891 7.714578 32 H 7.059795 8.502704 7.734116 10.106526 8.040416 33 H 5.473839 7.181828 7.017163 11.439854 8.010376 34 H 2.469332 4.213052 3.202400 7.087679 3.801854 35 H 2.117665 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619405 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102204 6.268088 9.800304 6.919755 42 H 7.580172 9.971500 9.579679 13.920242 10.585969 43 H 6.474828 8.685090 8.601756 13.554556 9.808967 44 H 3.044471 4.662453 4.599492 9.534989 5.743874 45 H 2.632091 3.930141 3.455480 7.854067 4.314697 46 H 2.745148 4.782148 4.140263 8.473058 5.014228 47 H 2.699054 4.526418 4.395800 9.382493 5.560957 48 H 3.427902 5.713562 5.374887 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.999000 7.884258 6.673728 27 C 8.706274 9.618472 9.368540 8.137980 7.045790 28 C 10.083270 10.999943 10.732042 9.483132 8.411865 29 C 10.820283 11.833696 11.693543 10.504172 9.355620 30 C 10.279730 11.387007 11.407197 10.315791 9.085076 31 C 8.923788 10.050470 10.126110 9.084361 7.825473 32 H 8.968591 9.532325 9.245851 8.346919 7.705951 33 H 8.977987 10.028281 10.214278 9.379851 8.252111 34 H 5.148611 6.027081 5.843525 4.702645 3.516914 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086423 8.704386 7.417408 6.422627 42 H 11.894830 12.899576 12.733648 11.524868 10.396044 43 H 10.990772 12.148255 12.253186 11.211726 9.951177 44 H 6.708157 7.877769 8.206338 7.444973 6.197162 45 H 5.311042 6.356359 6.568013 5.796253 4.630527 46 H 6.362422 7.338235 7.212562 6.061856 4.842140 47 H 6.749072 7.894655 8.044983 7.085642 5.785042 48 H 7.780549 8.868215 8.852698 7.736782 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137114 5.136023 5.710453 6.256639 6.252321 33 H 3.395664 4.310109 4.740010 4.451041 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234963 8.256363 9.528701 9.938638 9.113830 37 H 8.326448 9.154171 10.513559 11.135996 10.473262 38 H 10.034363 10.646034 12.028420 12.830125 12.335303 39 H 8.099995 8.171441 9.468244 10.583398 10.535070 40 H 5.844687 6.096457 7.444657 8.443685 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443717 4.433326 5.668798 6.124720 5.451711 46 H 3.360042 3.611567 4.716428 5.485157 5.324314 47 H 3.995879 4.610891 5.522438 5.912921 5.448104 48 H 2.664136 3.038785 3.795161 4.214833 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715405 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390227 5.247607 0.000000 35 H 2.804533 7.004062 4.398960 3.488094 0.000000 36 H 7.763939 9.350271 8.015630 5.249464 5.199872 37 H 9.099212 9.418005 9.050788 5.696291 6.829031 38 H 10.984206 10.354152 10.832728 7.057165 8.936678 39 H 9.376431 8.350511 9.752221 4.963189 8.037914 40 H 7.066505 7.169802 7.724121 2.689795 5.584951 41 H 3.358345 5.063927 5.009575 3.154516 4.414017 42 H 3.376745 6.939972 5.224836 6.904382 5.947382 43 H 2.129402 6.930860 3.786201 6.532395 4.530778 44 H 2.972312 5.153516 2.540638 3.533884 2.451021 45 H 4.130951 4.682949 3.704675 2.395969 3.255694 46 H 4.353310 7.438583 6.392973 2.552150 3.054041 47 H 4.500931 8.579364 6.691772 3.836272 2.508405 48 H 3.199535 7.594384 5.775811 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942338 2.465913 0.000000 41 H 8.175458 8.844511 10.137678 7.346914 5.421282 42 H 10.993848 12.213991 13.900781 11.565370 9.465193 43 H 9.610823 11.099766 13.062885 11.484741 9.181684 44 H 5.522401 6.720048 8.685342 7.982333 5.776437 45 H 4.826687 5.504138 7.207107 6.317745 4.271527 46 H 5.799776 6.801716 8.358186 6.287582 3.971229 47 H 5.429607 6.936233 8.818150 7.500434 5.133891 48 H 6.718162 8.072206 9.856829 7.990606 5.625312 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715955 0.000000 45 H 4.478448 7.181603 6.118475 1.767023 0.000000 46 H 3.371171 6.436795 6.187904 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906617 48 H 3.315581 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841385530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442854725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000009 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1711 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1302 830. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000083 0.000005917 0.000002323 2 9 0.000002982 0.000004347 0.000002078 3 9 -0.000002869 -0.000002594 -0.000001352 4 8 -0.000001011 -0.000001419 -0.000000752 5 7 0.000004840 -0.000001210 0.000000132 6 7 0.000004727 -0.000003906 -0.000001074 7 7 0.000007687 -0.000003130 -0.000000366 8 7 -0.000001545 0.000001324 0.000000354 9 7 -0.000003656 -0.000007633 -0.000003373 10 6 0.000006451 -0.000004828 -0.000001124 11 6 0.000006611 -0.000001165 0.000000325 12 6 0.000003255 0.000000638 0.000000617 13 6 0.000000087 0.000000783 0.000000311 14 6 -0.000001138 0.000003312 0.000001081 15 6 -0.000004216 0.000003455 0.000000860 16 6 -0.000000848 0.000003276 0.000001201 17 6 -0.000000221 0.000004145 0.000001562 18 6 -0.000001060 0.000001841 0.000000642 19 6 -0.000003344 -0.000005974 -0.000002798 20 6 -0.000001658 -0.000000206 -0.000000324 21 6 -0.000000834 0.000000015 -0.000000100 22 6 -0.000001355 -0.000001910 -0.000000883 23 6 -0.000002691 -0.000004063 -0.000001912 24 6 -0.000003485 -0.000004311 -0.000002010 25 6 -0.000003044 -0.000002368 -0.000001257 26 6 0.000000163 0.000000827 0.000000376 27 6 -0.000001367 -0.000000929 -0.000000497 28 6 -0.000001482 -0.000000795 -0.000000472 29 6 -0.000000105 0.000000953 0.000000371 30 6 0.000001354 0.000002780 0.000001261 31 6 0.000001444 0.000002724 0.000001241 32 1 0.000006816 -0.000006933 -0.000001931 33 1 0.000007119 0.000000939 0.000001190 34 1 -0.000001378 -0.000001258 -0.000000581 35 1 -0.000000143 0.000004913 0.000001900 36 1 0.000000147 0.000005073 0.000001985 37 1 0.000000202 0.000001652 0.000000687 38 1 -0.000000752 -0.000001687 -0.000000759 39 1 -0.000004564 -0.000005979 -0.000002861 40 1 -0.000003600 -0.000002574 -0.000001436 41 1 -0.000002405 -0.000002394 -0.000001212 42 1 -0.000000258 0.000001006 0.000000361 43 1 0.000002463 0.000004232 0.000001936 44 1 0.000004210 0.000002442 0.000001423 45 1 0.000003230 0.000000076 0.000000408 46 1 -0.000005233 0.000001810 0.000000109 47 1 -0.000005189 0.000005193 0.000001438 48 1 -0.000004419 0.000003593 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007687 RMS 0.000002881 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 0.000000037 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.68D-11 DEPred=-2.11D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.19856038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79844 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75155 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70919 0.00000 0.00000 0.00000 0.00000 1.70920 D18 -0.42943 -0.00000 0.00000 0.00000 0.00000 -0.42942 D19 -2.47632 -0.00000 0.00000 0.00000 0.00000 -2.47632 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.452808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103407 6.707357 2 9 0 -1.697001 11.031345 3.033319 3 9 0 2.321675 9.168296 -0.073680 4 8 0 1.177102 8.315081 4.493229 5 7 0 1.079507 11.286946 4.980478 6 7 0 2.365779 11.070338 5.323365 7 7 0 2.157541 13.025842 4.211451 8 7 0 -0.480710 7.326359 6.511799 9 7 0 3.577548 4.015329 12.028166 10 6 0 2.968091 12.140438 4.841985 11 6 0 0.976257 12.449061 4.316287 12 6 0 0.046937 10.313919 5.241099 13 6 0 0.063433 9.133611 4.239869 14 6 0 -1.258356 8.319588 4.396130 15 6 0 -1.263087 7.089970 3.487264 16 6 0 -1.428190 7.895643 5.824562 17 6 0 -2.170588 7.374864 8.072481 18 6 0 -0.877309 7.027774 7.795508 19 6 0 2.820988 4.525314 11.312748 20 6 0 0.069021 6.385151 8.712403 21 6 0 -0.209787 6.269726 10.078392 22 6 0 0.686045 5.658898 10.933817 23 6 0 1.889908 5.153187 10.432336 24 6 0 2.181796 5.265565 9.070268 25 6 0 1.276019 5.876139 8.223187 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221568 9.170870 1.995443 28 6 0 1.318246 9.627100 0.694055 29 6 0 0.425102 10.532917 0.153628 30 6 0 -0.603148 11.000367 0.960311 31 6 0 -0.697122 10.542553 2.259207 32 1 0 4.028950 12.289677 4.956908 33 1 0 0.036024 12.825308 3.949072 34 1 0 0.990441 7.853037 5.328556 35 1 0 -2.085188 8.975607 4.125582 36 1 0 -2.727385 7.232320 8.982246 37 1 0 -1.128344 6.670705 10.482280 38 1 0 0.463847 5.576375 11.987636 39 1 0 3.111377 4.873683 8.683864 40 1 0 1.495472 5.957889 7.169245 41 1 0 1.937459 8.463526 2.382128 42 1 0 0.535742 10.864240 -0.867927 43 1 0 -1.327372 11.713818 0.596295 44 1 0 -0.907525 10.831623 5.209934 45 1 0 0.199413 9.921299 6.243553 46 1 0 -0.412945 6.452166 3.721827 47 1 0 -2.178842 6.518881 3.627763 48 1 0 -1.198190 7.387808 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850264 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646708 4.215435 4.784839 0.000000 5 N 5.382839 3.400846 5.619268 3.013124 0.000000 6 N 6.202816 4.663905 5.722569 3.113442 1.348698 7 N 7.487716 4.497056 5.768011 4.819951 2.185708 8 N 2.551088 5.225524 7.390170 2.792944 4.523878 9 N 9.328286 12.567920 13.213060 9.001404 10.430078 10 C 7.365008 5.124885 5.780592 4.238234 2.077108 11 C 6.296680 3.286676 5.643171 4.142637 1.342506 12 C 3.966938 2.903500 5.893535 2.414940 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752914 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206652 7.104251 2.955659 4.301390 17 C 1.711817 6.243980 9.474005 4.990199 5.952141 18 C 2.538354 6.275261 8.760105 4.096683 5.467546 19 C 8.171469 11.458167 12.306800 7.973113 9.426031 20 C 3.975386 7.547048 9.487655 4.770105 6.243071 21 C 4.688071 8.632373 10.857005 6.107453 7.267978 22 C 6.059508 9.846825 11.668597 6.984098 8.201950 23 C 6.748948 10.107626 11.255394 6.765992 8.246363 24 C 6.284006 9.205109 9.942970 5.590907 7.361960 25 C 4.971932 7.896184 8.987197 4.457669 6.311150 26 C 5.204325 2.363643 3.615496 2.349790 2.869535 27 C 6.352254 3.613391 2.343398 2.640698 3.661748 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929025 30 C 6.834385 2.344107 3.602805 4.781377 4.367517 31 C 5.531728 1.355701 4.055130 3.669497 3.334044 32 H 8.284722 6.170098 6.161544 4.913802 3.115324 33 H 6.208103 2.657120 5.897496 4.684049 2.125844 34 H 4.137665 4.753114 5.717188 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133303 10.547550 6.047203 6.851756 37 H 4.410329 8.650177 11.382832 6.624785 7.513595 38 H 6.752840 10.705408 12.721194 8.010954 9.060349 39 H 7.106809 9.641885 9.785801 5.757261 7.679421 40 H 4.915328 7.282700 7.965506 3.580332 5.776035 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498088 2.587781 5.970892 5.888821 43 H 7.270611 2.557632 4.499343 5.745425 5.019597 44 H 3.696774 2.323965 6.411783 3.345492 2.051405 45 H 3.625315 3.890268 6.706596 2.568938 2.057891 46 H 4.223604 4.805384 5.409379 2.567833 5.214088 47 H 3.538161 4.576884 6.401151 3.903554 5.931368 48 H 4.648456 3.724711 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688503 0.000000 9 N 9.807951 12.012777 7.606753 0.000000 10 C 1.318946 1.355915 6.152874 10.864163 0.000000 11 C 2.201330 1.318749 5.760651 11.720394 2.083028 12 C 2.440485 3.587388 3.289165 9.909679 3.468228 13 C 3.197761 4.419905 2.953627 9.960090 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714940 15 C 5.690630 6.889102 3.133019 10.287477 6.726467 16 C 4.972333 6.463632 1.301575 8.865605 6.189590 17 C 6.464735 8.097766 2.300819 7.744352 7.717048 18 C 5.742076 7.617913 1.376355 6.843682 7.046256 19 C 8.883539 11.096286 6.464996 1.159436 9.994124 20 C 6.221869 8.289708 2.455755 5.377742 7.517185 21 C 7.231162 9.255828 3.729673 4.819526 8.484346 22 C 7.973856 10.081041 4.867853 3.501387 9.183056 23 C 7.832032 10.037417 5.070810 2.586412 9.013111 24 C 6.911478 9.155905 4.228662 3.501482 8.109285 25 C 6.047831 8.245567 2.849226 4.820530 7.316904 26 C 3.619711 4.165592 4.409662 11.309557 4.257382 27 C 3.999033 4.543958 5.166956 11.523271 4.468946 28 C 4.960925 4.962655 6.509670 12.847510 5.122908 29 C 5.548083 5.067736 7.178359 13.907606 5.570602 30 C 5.277847 4.721639 6.658254 13.739228 5.396379 31 C 4.364515 4.257592 5.336223 12.502401 4.760018 32 H 2.094568 2.144718 6.883985 10.893636 1.077452 33 H 3.224338 2.147066 6.088762 12.467152 3.140598 34 H 3.498944 5.419221 1.960035 8.142844 4.746541 35 H 5.062973 5.866220 3.314875 10.914292 6.005416 36 H 7.352423 8.954769 3.340584 7.705766 8.583113 37 H 7.627587 9.513575 4.076032 5.620160 8.860682 38 H 8.843840 10.901019 5.825756 3.483337 10.020903 39 H 7.088540 9.347191 4.861746 3.484027 8.221088 40 H 5.504712 7.690438 2.492036 5.631846 6.768209 41 H 3.953454 4.920324 4.918828 10.748134 4.542332 42 H 6.459382 5.753507 8.246826 14.915408 6.336253 43 H 6.033127 5.189931 7.413489 14.629171 6.054659 44 H 3.283957 3.899512 3.763495 10.633251 4.107162 45 H 2.619195 4.195461 2.695966 8.930511 3.815042 46 H 5.622611 7.075334 2.924508 9.531919 6.711378 47 H 6.651648 7.841267 3.442867 10.486685 7.717976 48 H 5.879070 6.795459 4.132722 11.228097 6.760465 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867009 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054014 4.644587 4.772102 3.903873 4.682835 18 C 6.703062 4.263565 4.238173 3.656466 4.325929 19 C 10.730296 8.835623 8.880660 8.881281 9.192135 20 C 7.544529 5.242676 5.249535 4.912655 5.438139 21 C 8.531866 6.310373 6.508827 6.131030 6.724970 22 C 9.485897 7.381377 7.567709 7.321292 7.829320 23 C 9.564026 7.548420 7.584618 7.508225 7.869341 24 C 8.698061 6.686258 6.540795 6.558145 6.809230 25 C 7.652257 5.486109 5.286617 5.199987 5.509031 26 C 3.290236 2.527701 1.516850 2.516212 3.004203 27 C 4.024057 3.636015 2.525888 3.554996 3.567797 28 C 4.604453 4.771117 3.793533 4.696151 4.571906 29 C 4.615529 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383945 3.832050 4.406895 4.702362 31 C 3.265969 3.081815 2.546878 3.134167 3.707933 32 H 3.123257 4.454303 5.118616 6.635638 7.563231 33 H 1.077240 2.824275 3.703234 4.709224 5.898733 34 H 4.706201 2.637004 1.919493 2.478745 3.008491 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918493 5.584738 5.821830 4.936867 5.688520 37 H 8.708514 6.490321 6.815712 6.306896 7.008865 38 H 10.312419 8.254327 8.534762 8.253615 8.805090 39 H 9.001156 7.130188 6.869209 7.025203 7.145104 40 H 7.109449 4.979056 4.551614 4.566329 4.737958 41 H 4.533141 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153210 5.413662 6.115909 6.037266 43 H 4.436850 5.042088 4.676263 5.095519 5.453604 44 H 2.638816 1.086271 2.183353 2.663772 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213367 46 H 6.184336 4.175263 2.772265 2.157932 1.088373 47 H 6.752463 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708397 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257515 6.734458 27 C 4.827998 7.187680 6.529846 10.533352 7.362482 28 C 6.071487 8.466741 7.874490 11.876157 8.738690 29 C 6.522989 8.911741 8.507680 12.897965 9.517530 30 C 5.829317 8.135361 7.910535 12.681639 9.046931 31 C 4.500261 6.782294 6.560241 11.425886 7.714577 32 H 7.059798 8.502733 7.734123 10.106493 8.040411 33 H 5.473845 7.181851 7.017168 11.439827 8.010370 34 H 2.469335 4.213061 3.202405 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847724 7.102207 6.268092 9.800311 6.919760 42 H 7.580172 9.971503 9.579681 13.920244 10.585971 43 H 6.474828 8.685096 8.601757 13.554551 9.808966 44 H 3.044477 4.662476 4.599496 9.534971 5.743870 45 H 2.632095 3.930167 3.455485 7.854046 4.314691 46 H 2.745149 4.782141 4.140270 8.473085 5.014243 47 H 2.699051 4.526400 4.395800 9.382516 5.560965 48 H 3.427901 5.713553 5.374891 10.150496 6.474980 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998999 7.884244 6.673713 27 C 8.706289 9.618485 9.368544 8.137972 7.045780 28 C 10.083285 10.999957 10.732046 9.483125 8.411857 29 C 10.820296 11.833707 11.693544 10.504163 9.355609 30 C 10.279742 11.387016 11.407195 10.315778 9.085062 31 C 8.923800 10.050478 10.126107 9.084346 7.825457 32 H 8.968629 9.532350 9.245827 8.346847 7.705887 33 H 8.978009 10.028292 10.214257 9.379803 8.252067 34 H 5.148627 6.027094 5.843526 4.702632 3.516898 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285885 9.086438 8.704392 7.417403 6.422620 42 H 11.894842 12.899588 12.733650 11.524859 10.396035 43 H 10.990782 12.148262 12.253182 11.211711 9.951163 44 H 6.708176 7.877778 8.206323 7.444937 6.197127 45 H 5.311066 6.356371 6.567996 5.796207 4.630481 46 H 6.362427 7.338247 7.212587 6.061892 4.842175 47 H 6.749064 7.894655 8.045002 7.085678 5.785077 48 H 7.780552 8.868223 8.852717 7.736810 6.467267 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137108 5.136013 5.710442 6.256631 6.252315 33 H 3.395671 4.310116 4.740017 4.451048 3.559726 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234970 8.256368 9.528705 9.938642 9.113836 37 H 8.326473 9.154196 10.513583 11.136019 10.473285 38 H 10.034380 10.646054 12.028440 12.830143 12.335318 39 H 8.099971 8.171423 9.468228 10.583379 10.535047 40 H 5.844658 6.096433 7.444637 8.443664 8.269320 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448103 48 H 2.664136 3.038785 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715400 0.000000 33 H 2.933278 4.152841 0.000000 34 H 4.416138 5.390217 5.247606 0.000000 35 H 2.804533 7.004060 4.398966 3.488095 0.000000 36 H 7.763947 9.350309 8.015659 5.249473 5.199871 37 H 9.099236 9.418082 9.050840 5.696317 6.829036 38 H 10.984222 10.354204 10.832755 7.057184 8.936681 39 H 9.376405 8.350396 9.752148 4.963165 8.037910 40 H 7.066477 7.169693 7.724050 2.689755 5.584948 41 H 3.358345 5.063918 5.009582 3.154517 4.414017 42 H 3.376745 6.939963 5.224843 6.904383 5.947381 43 H 2.129402 6.930855 3.786208 6.532395 4.530778 44 H 2.972310 5.153516 2.540637 3.533882 2.451022 45 H 4.130950 4.682951 3.704674 2.395965 3.255693 46 H 4.353307 7.438575 6.392977 2.552158 3.054041 47 H 4.500931 8.579359 6.691778 3.836278 2.508405 48 H 3.199532 7.594379 5.775817 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844536 10.137700 7.346899 5.421260 42 H 10.993851 12.214013 13.900799 11.565352 9.465173 43 H 9.610829 11.099788 13.062899 11.484716 9.181658 44 H 5.522428 6.720092 8.685364 7.982281 5.776381 45 H 4.826717 5.504190 7.207134 6.317679 4.271451 46 H 5.799766 6.801712 8.358193 6.287628 3.971280 47 H 5.429584 6.936209 8.818141 7.500483 5.133945 48 H 6.718150 8.072201 9.856833 7.990641 5.625347 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715953 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371166 6.436788 6.187900 4.651743 4.332316 47 H 4.719871 6.816329 6.074716 4.766473 4.906618 48 H 3.315582 5.103890 4.705186 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840822713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442291932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 -0.000013 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2998 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000347 0.000005841 0.000002297 2 9 0.000002962 0.000004446 0.000002044 3 9 -0.000002890 -0.000002565 -0.000001346 4 8 -0.000001192 -0.000001390 -0.000000587 5 7 0.000004775 -0.000001239 -0.000000106 6 7 0.000005018 -0.000003896 -0.000000730 7 7 0.000007410 -0.000003342 -0.000000359 8 7 -0.000001384 0.000001348 0.000000143 9 7 -0.000003645 -0.000007677 -0.000003347 10 6 0.000006398 -0.000004876 -0.000001254 11 6 0.000006785 -0.000000686 0.000000354 12 6 0.000003167 0.000000444 0.000000610 13 6 0.000000330 0.000000797 0.000000294 14 6 -0.000001189 0.000003226 0.000001280 15 6 -0.000004197 0.000003479 0.000000875 16 6 -0.000001205 0.000003391 0.000001008 17 6 -0.000000267 0.000004283 0.000001618 18 6 -0.000001299 0.000001693 0.000000861 19 6 -0.000003481 -0.000005852 -0.000002957 20 6 -0.000001635 -0.000000197 -0.000000258 21 6 -0.000000806 0.000000010 0.000000008 22 6 -0.000001246 -0.000001883 -0.000000948 23 6 -0.000002695 -0.000004088 -0.000001804 24 6 -0.000003555 -0.000004365 -0.000001975 25 6 -0.000002878 -0.000002475 -0.000001273 26 6 0.000000117 0.000000901 0.000000292 27 6 -0.000001384 -0.000000908 -0.000000485 28 6 -0.000001439 -0.000000847 -0.000000507 29 6 -0.000000136 0.000001019 0.000000369 30 6 0.000001346 0.000002767 0.000001277 31 6 0.000001543 0.000002567 0.000001180 32 1 0.000006784 -0.000006943 -0.000001909 33 1 0.000007103 0.000000834 0.000001179 34 1 -0.000001352 -0.000001189 -0.000000682 35 1 -0.000000103 0.000004870 0.000001919 36 1 0.000000188 0.000005061 0.000002015 37 1 0.000000207 0.000001746 0.000000680 38 1 -0.000000747 -0.000001636 -0.000000781 39 1 -0.000004594 -0.000006019 -0.000002889 40 1 -0.000003634 -0.000002610 -0.000001473 41 1 -0.000002407 -0.000002367 -0.000001209 42 1 -0.000000252 0.000001003 0.000000359 43 1 0.000002447 0.000004236 0.000001927 44 1 0.000004246 0.000002407 0.000001444 45 1 0.000003275 0.000000107 0.000000426 46 1 -0.000005257 0.000001807 0.000000092 47 1 -0.000005171 0.000005197 0.000001429 48 1 -0.000004409 0.000003571 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007677 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000073 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= -6.37D-12 DEPred=-1.45D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.19263733D-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= 2.32587039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 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 0.000413 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-5.623744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902666 8.103466 6.707375 2 9 0 -1.697017 11.031318 3.033294 3 9 0 2.321719 9.168315 -0.073655 4 8 0 1.177114 8.315106 4.493249 5 7 0 1.079468 11.286972 4.980483 6 7 0 2.365738 11.070394 5.323395 7 7 0 2.157481 13.025881 4.211456 8 7 0 -0.480709 7.326343 6.511792 9 7 0 3.577525 4.015244 12.028131 10 6 0 2.968037 12.140499 4.842014 11 6 0 0.976207 12.449079 4.316278 12 6 0 0.046911 10.313929 5.241097 13 6 0 0.063435 9.133617 4.239872 14 6 0 -1.258345 8.319576 4.396127 15 6 0 -1.263049 7.089950 3.487271 16 6 0 -1.428183 7.895644 5.824561 17 6 0 -2.170561 7.374924 8.072501 18 6 0 -0.877298 7.027791 7.795512 19 6 0 2.820972 4.525249 11.312720 20 6 0 0.069027 6.385150 8.712400 21 6 0 -0.209731 6.269815 10.078407 22 6 0 0.686094 5.658966 10.933825 23 6 0 1.889899 5.153144 10.432317 24 6 0 2.181738 5.265433 9.070231 25 6 0 1.275968 5.876029 8.223158 26 6 0 0.193147 9.629453 2.812232 27 6 0 1.221591 9.170882 1.995457 28 6 0 1.318275 9.627107 0.694067 29 6 0 0.425122 10.532906 0.153627 30 6 0 -0.603143 11.000344 0.960296 31 6 0 -0.697123 10.542536 2.259194 32 1 0 4.028891 12.289761 4.956954 33 1 0 0.035973 12.825302 3.949042 34 1 0 0.990447 7.853051 5.328568 35 1 0 -2.085184 8.975581 4.125564 36 1 0 -2.727348 7.232406 8.982276 37 1 0 -1.128241 6.670883 10.482313 38 1 0 0.463937 5.576513 11.987658 39 1 0 3.111274 4.873465 8.683807 40 1 0 1.495381 5.957711 7.169202 41 1 0 1.937489 8.463552 2.382153 42 1 0 0.535768 10.864226 -0.867929 43 1 0 -1.327375 11.713783 0.596270 44 1 0 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6.243962 9.474000 4.990182 5.952091 18 C 2.538353 6.275260 8.760099 4.096673 5.467536 19 C 8.171467 11.458187 12.306781 7.973110 9.426080 20 C 3.975386 7.547055 9.487644 4.770097 6.243081 21 C 4.688073 8.632355 10.856975 6.107418 7.267925 22 C 6.059510 9.846815 11.668565 6.984068 8.201920 23 C 6.748946 10.107642 11.255377 6.765988 8.246402 24 C 6.284002 9.205149 9.942974 5.590934 7.362064 25 C 4.971927 7.896223 8.987205 4.457701 6.311250 26 C 5.204309 2.363644 3.615496 2.349790 2.869537 27 C 6.352247 3.613391 2.343398 2.640699 3.661750 28 C 7.503179 4.066421 1.344167 4.021822 4.602776 29 C 7.741316 3.611699 2.347519 4.931171 4.929028 30 C 6.834371 2.344107 3.602805 4.781378 4.367520 31 C 5.531708 1.355701 4.055129 3.669497 3.334047 32 H 8.284656 6.170103 6.161566 4.913811 3.115323 33 H 6.208038 2.657108 5.897481 4.684040 2.125843 34 H 4.137649 4.753117 5.717186 0.972676 3.452666 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442265 7.133281 10.547545 6.047183 6.851694 37 H 4.410332 8.650132 11.382787 6.624728 7.513481 38 H 6.752843 10.705384 12.721150 8.010910 9.060283 39 H 7.106804 9.641945 9.785820 5.757313 7.679579 40 H 4.915319 7.282762 7.965538 3.580409 5.776201 41 H 6.501100 4.497448 2.583664 2.248762 3.931822 42 H 8.765264 4.498087 2.587781 5.970894 5.888824 43 H 7.270594 2.557632 4.499343 5.745425 5.019599 44 H 3.696705 2.323969 6.411785 3.345491 2.051406 45 H 3.625249 3.890271 6.706596 2.568935 2.057890 46 H 4.223635 4.805389 5.409392 2.567835 5.214091 47 H 3.538220 4.576883 6.401156 3.903555 5.931368 48 H 4.648489 3.724717 4.678649 3.272330 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851027 6.688523 0.000000 9 N 9.808009 12.012848 7.606749 0.000000 10 C 1.318946 1.355915 6.152895 10.864231 0.000000 11 C 2.201330 1.318748 5.760670 11.720457 2.083028 12 C 2.440486 3.587387 3.289183 9.909718 3.468228 13 C 3.197769 4.419905 2.953634 9.960098 4.223817 14 C 4.643361 5.818186 2.463183 10.008017 5.714943 15 C 5.690639 6.889103 3.132997 10.287433 6.726475 16 C 4.972327 6.463624 1.301575 8.865602 6.189584 17 C 6.464680 8.097712 2.300820 7.744350 7.716991 18 C 5.742063 7.617902 1.376355 6.843680 7.046243 19 C 8.883590 11.096347 6.464993 1.159436 9.994184 20 C 6.221877 8.289720 2.455754 5.377740 7.517194 21 C 7.231095 9.255768 3.729668 4.819526 8.484277 22 C 7.973812 10.081005 4.867848 3.501386 9.183011 23 C 7.832072 10.037465 5.070807 2.586411 9.013157 24 C 6.911599 9.156027 4.228662 3.501481 8.109416 25 C 6.047946 8.245678 2.849228 4.820529 7.317023 26 C 3.619724 4.165592 4.409665 11.309560 4.257391 27 C 3.999049 4.543959 5.166956 11.523262 4.468959 28 C 4.960941 4.962657 6.509669 12.847499 5.122921 29 C 5.548098 5.067738 7.178360 13.907603 5.570614 30 C 5.277859 4.721640 6.658257 13.739235 5.396389 31 C 4.364525 4.257593 5.336228 12.502412 4.760026 32 H 2.094568 2.144718 6.884006 10.893709 1.077452 33 H 3.224338 2.147066 6.088777 12.467213 3.140598 34 H 3.498963 5.419232 1.960036 8.142842 4.746558 35 H 5.062978 5.866218 3.314877 10.914292 6.005418 36 H 7.352352 8.954699 3.340584 7.705763 8.583039 37 H 7.627451 9.513444 4.076022 5.620161 8.860540 38 H 8.843753 10.900940 5.825750 3.483337 10.020811 39 H 7.088732 9.347381 4.861749 3.484026 8.221294 40 H 5.504911 7.690622 2.492041 5.631847 6.768411 41 H 3.953470 4.920325 4.918826 10.748118 4.542344 42 H 6.459396 5.753509 8.246826 14.915402 6.336266 43 H 6.033137 5.189932 7.413493 14.629183 6.054667 44 H 3.283956 3.899513 3.763512 10.633293 4.107161 45 H 2.619190 4.195461 2.695990 8.930557 3.815039 46 H 5.622622 7.075339 2.924478 9.531860 6.711389 47 H 6.651656 7.841267 3.442844 10.486635 7.717982 48 H 5.879079 6.795461 4.132702 11.228049 6.760473 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695998 2.528856 1.560186 0.000000 15 C 5.867008 3.896914 2.550008 1.529058 0.000000 16 C 5.365611 2.892134 2.503745 1.499663 2.477768 17 C 7.053964 4.644544 4.772083 3.903874 4.682854 18 C 6.703053 4.263556 4.238167 3.656464 4.325923 19 C 10.730351 8.835658 8.880667 8.881273 9.192093 20 C 7.544541 5.242685 5.249534 4.912651 5.438120 21 C 8.531816 6.310333 6.508800 6.131021 6.724967 22 C 9.485870 7.381355 7.567688 7.321283 7.829307 23 C 9.564070 7.548449 7.584623 7.508217 7.869305 24 C 8.698169 6.686335 6.540827 6.558141 6.809175 25 C 7.652357 5.486186 5.286652 5.199985 5.508979 26 C 3.290232 2.527702 1.516850 2.516213 3.004207 27 C 4.024053 3.636015 2.525889 3.554999 3.567803 28 C 4.604449 4.771119 3.793533 4.696153 4.571912 29 C 4.615526 5.106206 4.334309 5.072642 5.081048 30 C 3.981933 4.383946 3.832051 4.406897 4.702367 31 C 3.265966 3.081816 2.546878 3.134167 3.707937 32 H 3.123256 4.454303 5.118622 6.635644 7.563242 33 H 1.077240 2.824273 3.703225 4.709216 5.898724 34 H 4.706209 2.637012 1.919494 2.478741 3.008478 35 H 4.633970 2.753437 2.157453 1.089591 2.153817 36 H 7.918430 5.584687 5.821810 4.936869 5.688546 37 H 8.708400 6.490232 6.815659 6.306883 7.008880 38 H 10.312354 8.254278 8.534727 8.253605 8.805087 39 H 9.001319 7.130304 6.869263 7.025201 7.145033 40 H 7.109611 4.979186 4.551683 4.566329 4.737881 41 H 4.533137 3.895092 2.722534 3.780235 3.653972 42 H 5.438911 6.153211 5.413663 6.115911 6.037273 43 H 4.436847 5.042089 4.676264 5.095519 5.453609 44 H 2.638817 1.086271 2.183352 2.663769 4.134485 45 H 3.272221 1.087342 2.157241 2.846670 4.213363 46 H 6.184337 4.175262 2.772267 2.157932 1.088373 47 H 6.752460 4.686070 3.498470 2.163383 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715878 6.598111 5.684247 0.000000 20 C 3.586481 2.530786 1.466015 4.218305 0.000000 21 C 4.714144 3.014926 2.496354 3.708396 1.398922 22 C 5.964685 4.392285 3.763892 2.446749 2.417197 23 C 6.305742 5.195419 4.257278 1.426976 2.791331 24 C 5.521224 4.938414 3.753467 2.446477 2.417718 25 C 4.140598 3.761377 2.479111 3.709048 1.398310 26 C 3.835222 6.191966 5.722550 10.257517 6.734456 27 C 4.827998 7.187671 6.529840 10.533343 7.362475 28 C 6.071488 8.466735 7.874485 11.876146 8.738683 29 C 6.522989 8.911733 8.507676 12.897961 9.517526 30 C 5.829316 8.135350 7.910532 12.681644 9.046930 31 C 4.500259 6.782280 6.560238 11.425895 7.714579 32 H 7.059792 8.502674 7.734108 10.106556 8.040419 33 H 5.473834 7.181805 7.017160 11.439880 8.010383 34 H 2.469330 4.213044 3.202395 7.087677 3.801851 35 H 2.117665 4.260011 4.326822 9.773997 5.691223 36 H 3.478345 1.076111 2.207479 6.598751 2.934346 37 H 4.825418 2.718326 2.721994 4.570515 2.155849 38 H 6.851441 5.050081 4.634566 2.667642 3.396639 39 H 6.157558 5.876120 4.619404 2.667717 3.397246 40 H 3.756443 4.032812 2.677113 4.580162 2.144446 41 H 4.847725 7.102200 6.268085 9.800296 6.919750 42 H 7.580172 9.971496 9.579677 13.920238 10.585967 43 H 6.474826 8.685084 8.601754 13.554560 9.808967 44 H 3.044466 4.662431 4.599488 9.535008 5.743880 45 H 2.632086 3.930115 3.455475 7.854088 4.314703 46 H 2.745147 4.782156 4.140257 8.473029 5.014213 47 H 2.699056 4.526436 4.395800 9.382469 5.560947 48 H 3.427902 5.713571 5.374884 10.150451 6.474960 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409216 2.782585 2.404133 1.382309 0.000000 26 C 8.015409 9.053620 8.999000 7.884270 6.673741 27 C 8.706259 9.618458 9.368535 8.137987 7.045798 28 C 10.083256 10.999929 10.732036 9.483137 8.411872 29 C 10.820271 11.833684 11.693540 10.504180 9.355629 30 C 10.279719 11.386998 11.407198 10.315804 9.085089 31 C 8.923777 10.050461 10.126113 9.084376 7.825488 32 H 8.968554 9.532299 9.245874 8.346988 7.706013 33 H 8.977968 10.028271 10.214299 9.379899 8.252155 34 H 5.148595 6.027067 5.843523 4.702657 3.516929 35 H 6.802560 8.064262 8.377794 7.511428 6.139613 36 H 2.909721 4.235073 5.267344 5.289220 4.294480 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862199 3.383916 2.136410 1.079647 41 H 8.285853 9.086406 8.704378 7.417412 6.422634 42 H 11.894817 12.899563 12.733644 11.524875 10.396052 43 H 10.990762 12.148247 12.253189 11.211740 9.951191 44 H 6.708141 7.877761 8.206354 7.445009 6.197197 45 H 5.311020 6.356348 6.568031 5.796298 4.630574 46 H 6.362416 7.338223 7.212536 6.061819 4.842105 47 H 6.749078 7.894654 8.044962 7.085605 5.785006 48 H 7.780545 8.868206 8.852678 7.736754 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137120 5.136031 5.710462 6.256648 6.252328 33 H 3.395657 4.310101 4.740001 4.451032 3.559710 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950069 4.039187 36 H 7.234955 8.256358 9.528697 9.938633 9.113823 37 H 8.326424 9.154148 10.513537 11.135974 10.473240 38 H 10.034345 10.646013 12.028400 12.830106 12.335287 39 H 8.100017 8.171458 9.468258 10.583415 10.535092 40 H 5.844714 6.096480 7.444676 8.443705 8.269369 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443717 4.433325 5.668798 6.124721 5.451711 46 H 3.360045 3.611573 4.716434 5.485163 5.324319 47 H 3.995881 4.610893 5.522440 5.912923 5.448105 48 H 2.664138 3.038787 3.795163 4.214836 3.949808 31 32 33 34 35 31 C 0.000000 32 H 5.715410 0.000000 33 H 2.933263 4.152841 0.000000 34 H 4.416139 5.390235 5.247608 0.000000 35 H 2.804532 7.004064 4.398956 3.488093 0.000000 36 H 7.763930 9.350231 8.015602 5.249455 5.199873 37 H 9.099189 9.417929 9.050740 5.696266 6.829028 38 H 10.984191 10.354100 10.832702 7.057146 8.936676 39 H 9.376455 8.350623 9.752292 4.963212 8.037917 40 H 7.066532 7.169907 7.724190 2.689834 5.584954 41 H 3.358345 5.063935 5.009568 3.154515 4.414018 42 H 3.376745 6.939981 5.224828 6.904382 5.947382 43 H 2.129402 6.930866 3.786195 6.532396 4.530777 44 H 2.972313 5.153515 2.540639 3.533887 2.451020 45 H 4.130952 4.682947 3.704676 2.395974 3.255694 46 H 4.353314 7.438590 6.392970 2.552142 3.054042 47 H 4.500932 8.579368 6.691768 3.836267 2.508404 48 H 3.199537 7.594390 5.775807 3.651975 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263307 0.000000 38 H 4.686000 2.449232 0.000000 39 H 6.304220 4.943564 4.291632 0.000000 40 H 4.769017 4.285873 4.942338 2.465914 0.000000 41 H 8.175454 8.844487 10.137656 7.346927 5.421304 42 H 10.993843 12.213969 13.900762 11.565385 9.465212 43 H 9.610815 11.099745 13.062871 11.484764 9.181707 44 H 5.522374 6.720009 8.685323 7.982386 5.776492 45 H 4.826655 5.504088 7.207082 6.317811 4.271602 46 H 5.799786 6.801720 8.358180 6.287535 3.971178 47 H 5.429630 6.936256 8.818157 7.500383 5.133835 48 H 6.718175 8.072211 9.856825 7.990570 5.625276 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246961 4.715956 0.000000 45 H 4.478447 7.181603 6.118476 1.767023 0.000000 46 H 3.371177 6.436801 6.187908 4.651742 4.332312 47 H 4.719876 6.816333 6.074717 4.766469 4.906616 48 H 3.315581 5.103896 4.705193 4.427659 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388969 0.0704163 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843218602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444687747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000009 0.000026 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2242 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2751 392. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000005953 0.000002333 2 9 0.000002978 0.000004318 0.000002093 3 9 -0.000002852 -0.000002609 -0.000001359 4 8 -0.000000949 -0.000001434 -0.000000824 5 7 0.000004812 -0.000001216 0.000000210 6 7 0.000004668 -0.000003894 -0.000001203 7 7 0.000007833 -0.000003083 -0.000000346 8 7 -0.000001559 0.000001281 0.000000427 9 7 -0.000003711 -0.000007589 -0.000003430 10 6 0.000006455 -0.000004799 -0.000001082 11 6 0.000006560 -0.000001344 0.000000327 12 6 0.000003293 0.000000686 0.000000611 13 6 0.000000023 0.000000803 0.000000335 14 6 -0.000001118 0.000003333 0.000001025 15 6 -0.000004216 0.000003452 0.000000854 16 6 -0.000000744 0.000003232 0.000001328 17 6 -0.000000175 0.000004094 0.000001501 18 6 -0.000000995 0.000001897 0.000000607 19 6 -0.000003072 -0.000006166 -0.000002538 20 6 -0.000001657 -0.000000203 -0.000000370 21 6 -0.000000879 0.000000048 -0.000000178 22 6 -0.000001524 -0.000001849 -0.000000830 23 6 -0.000002723 -0.000004038 -0.000001957 24 6 -0.000003458 -0.000004276 -0.000002187 25 6 -0.000003140 -0.000002311 -0.000001294 26 6 0.000000170 0.000000803 0.000000417 27 6 -0.000001349 -0.000000943 -0.000000504 28 6 -0.000001517 -0.000000763 -0.000000451 29 6 -0.000000087 0.000000927 0.000000359 30 6 0.000001357 0.000002782 0.000001257 31 6 0.000001419 0.000002780 0.000001262 32 1 0.000006819 -0.000006934 -0.000001937 33 1 0.000007086 0.000000987 0.000001178 34 1 -0.000001401 -0.000001269 -0.000000550 35 1 -0.000000163 0.000004934 0.000001884 36 1 0.000000139 0.000005082 0.000001973 37 1 0.000000216 0.000001623 0.000000683 38 1 -0.000000751 -0.000001704 -0.000000717 39 1 -0.000004528 -0.000005985 -0.000002860 40 1 -0.000003596 -0.000002569 -0.000001398 41 1 -0.000002399 -0.000002403 -0.000001218 42 1 -0.000000263 0.000001006 0.000000366 43 1 0.000002466 0.000004229 0.000001939 44 1 0.000004193 0.000002454 0.000001410 45 1 0.000003217 0.000000074 0.000000394 46 1 -0.000005227 0.000001814 0.000000116 47 1 -0.000005200 0.000005188 0.000001440 48 1 -0.000004425 0.000003600 0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007833 RMS 0.000002882 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 0.000000067 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 2.77D-11 DEPred=-5.62D-11 R=-4.93D-01 Trust test=-4.93D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.31750920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54336 0.45664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 -0.00000 0.00000 3.27127 R2 3.23487 -0.00000 -0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 0.00000 2.49207 R13 2.45962 -0.00000 -0.00000 0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 -0.00000 0.00000 2.05276 R20 2.05478 -0.00000 -0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 -0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 -0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 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-3.14043 D97 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D98 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D105 0.02857 -0.00000 -0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 -0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 -0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 -0.00000 0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 -0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.205422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103439 6.707366 2 9 0 -1.697010 11.031329 3.033306 3 9 0 2.321699 9.168307 -0.073666 4 8 0 1.177108 8.315094 4.493240 5 7 0 1.079485 11.286960 4.980481 6 7 0 2.365757 11.070367 5.323382 7 7 0 2.157510 13.025863 4.211455 8 7 0 -0.480710 7.326350 6.511795 9 7 0 3.577536 4.015284 12.028147 10 6 0 2.968062 12.140470 4.842002 11 6 0 0.976231 12.449070 4.316283 12 6 0 0.046922 10.313925 5.241098 13 6 0 0.063433 9.133614 4.239871 14 6 0 -1.258350 8.319581 4.396128 15 6 0 -1.263066 7.089959 3.487267 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170574 7.374897 8.072492 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820980 4.525279 11.312733 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209757 6.269775 10.078400 22 6 0 0.686072 5.658935 10.933821 23 6 0 1.889903 5.153164 10.432325 24 6 0 2.181765 5.265494 9.070248 25 6 0 1.275991 5.876079 8.223171 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221580 9.170877 1.995451 28 6 0 1.318262 9.627104 0.694062 29 6 0 0.425113 10.532912 0.153628 30 6 0 -0.603146 11.000354 0.960303 31 6 0 -0.697123 10.542544 2.259200 32 1 0 4.028919 12.289721 4.956934 33 1 0 0.035997 12.825305 3.949056 34 1 0 0.990444 7.853045 5.328563 35 1 0 -2.085186 8.975592 4.125572 36 1 0 -2.727365 7.232367 8.982262 37 1 0 -1.128288 6.670802 10.482298 38 1 0 0.463896 5.576451 11.987648 39 1 0 3.111321 4.873565 8.683833 40 1 0 1.495422 5.957792 7.169222 41 1 0 1.937476 8.463540 2.382142 42 1 0 0.535756 10.864233 -0.867928 43 1 0 -1.327374 11.713798 0.596281 44 1 0 -0.907544 10.831620 5.209927 45 1 0 0.199397 9.921308 6.243553 46 1 0 -0.412922 6.452162 3.721840 47 1 0 -2.178818 6.518864 3.627763 48 1 0 -1.198164 7.387792 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850247 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215435 4.784839 0.000000 5 N 5.382803 3.400848 5.619269 3.013124 0.000000 6 N 6.202781 4.663909 5.722578 3.113447 1.348698 7 N 7.487679 4.497057 5.768011 4.819951 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523888 9 N 9.328285 12.567932 13.213049 9.001403 10.430107 10 C 7.364971 5.124888 5.780599 4.238237 2.077108 11 C 6.296645 3.286676 5.643167 4.142635 1.342506 12 C 3.966905 2.903501 5.893535 2.414940 1.442534 13 C 3.993447 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752933 3.991088 5.463545 2.909878 5.033096 16 C 1.731084 4.206649 7.104252 2.955658 4.301386 17 C 1.711817 6.243970 9.474002 4.990190 5.952114 18 C 2.538353 6.275260 8.760102 4.096677 5.467540 19 C 8.171468 11.458177 12.306789 7.973111 9.426056 20 C 3.975386 7.547051 9.487649 4.770101 6.243076 21 C 4.688072 8.632362 10.856989 6.107434 7.267949 22 C 6.059509 9.846819 11.668579 6.984081 8.201933 23 C 6.748947 10.107634 11.255384 6.765990 8.246383 24 C 6.284004 9.205130 9.942972 5.590921 7.362015 25 C 4.971929 7.896205 8.987201 4.457686 6.311204 26 C 5.204316 2.363644 3.615496 2.349790 2.869536 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021821 4.602774 29 C 7.741319 3.611699 2.347519 4.931170 4.929027 30 C 6.834377 2.344107 3.602805 4.781377 4.367519 31 C 5.531717 1.355701 4.055130 3.669497 3.334046 32 H 8.284686 6.170102 6.161555 4.913806 3.115324 33 H 6.208069 2.657115 5.897487 4.684044 2.125844 34 H 4.137656 4.753115 5.717187 0.972676 3.452660 35 H 2.845102 2.360038 6.090269 3.348731 4.011039 36 H 2.442264 7.133290 10.547547 6.047192 6.851722 37 H 4.410331 8.650152 11.382808 6.624754 7.513532 38 H 6.752842 10.705394 12.721170 8.010930 9.060312 39 H 7.106806 9.641917 9.785811 5.757289 7.679506 40 H 4.915323 7.282733 7.965523 3.580374 5.776125 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270601 2.557632 4.499343 5.745425 5.019599 44 H 3.696737 2.323966 6.411783 3.345492 2.051405 45 H 3.625278 3.890269 6.706596 2.568937 2.057890 46 H 4.223621 4.805386 5.409386 2.567834 5.214090 47 H 3.538193 4.576883 6.401155 3.903554 5.931368 48 H 4.648474 3.724714 4.678649 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688513 0.000000 9 N 9.807981 12.012813 7.606751 0.000000 10 C 1.318946 1.355915 6.152885 10.864198 0.000000 11 C 2.201330 1.318749 5.760661 11.720427 2.083028 12 C 2.440485 3.587388 3.289175 9.909700 3.468228 13 C 3.197765 4.419905 2.953631 9.960094 4.223815 14 C 4.643358 5.818186 2.463185 10.008021 5.714942 15 C 5.690635 6.889103 3.133007 10.287453 6.726471 16 C 4.972329 6.463627 1.301575 8.865603 6.189586 17 C 6.464705 8.097736 2.300820 7.744352 7.717016 18 C 5.742068 7.617906 1.376355 6.843681 7.046248 19 C 8.883565 11.096317 6.464994 1.159436 9.994154 20 C 6.221872 8.289714 2.455755 5.377741 7.517188 21 C 7.231125 9.255794 3.729670 4.819526 8.484307 22 C 7.973831 10.081020 4.867850 3.501386 9.183030 23 C 7.832052 10.037441 5.070809 2.586411 9.013134 24 C 6.911542 9.155970 4.228662 3.501481 8.109354 25 C 6.047892 8.245626 2.849227 4.820530 7.316967 26 C 3.619718 4.165592 4.409663 11.309558 4.257387 27 C 3.999041 4.543958 5.166956 11.523266 4.468953 28 C 4.960933 4.962655 6.509669 12.847503 5.122915 29 C 5.548091 5.067738 7.178359 13.907604 5.570609 30 C 5.277854 4.721640 6.658255 13.739231 5.396385 31 C 4.364521 4.257593 5.336226 12.502406 4.760023 32 H 2.094568 2.144718 6.883995 10.893673 1.077452 33 H 3.224338 2.147066 6.088770 12.467184 3.140598 34 H 3.498954 5.419226 1.960036 8.142843 4.746549 35 H 5.062976 5.866220 3.314876 10.914292 6.005418 36 H 7.352384 8.954731 3.340584 7.705765 8.583072 37 H 7.627512 9.513503 4.076027 5.620161 8.860603 38 H 8.843791 10.900975 5.825753 3.483337 10.020851 39 H 7.088643 9.347293 4.861747 3.484027 8.221198 40 H 5.504819 7.690537 2.492039 5.631846 6.768318 41 H 3.953462 4.920323 4.918827 10.748125 4.542338 42 H 6.459389 5.753508 8.246826 14.915404 6.336260 43 H 6.033133 5.189933 7.413491 14.629177 6.054665 44 H 3.283956 3.899513 3.763505 10.633274 4.107162 45 H 2.619192 4.195461 2.695979 8.930536 3.815041 46 H 5.622616 7.075336 2.924492 9.531887 6.711383 47 H 6.651651 7.841267 3.442855 10.486657 7.717980 48 H 5.879074 6.795461 4.132711 11.228071 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503746 1.499663 2.477768 17 C 7.053987 4.644563 4.772092 3.903874 4.682845 18 C 6.703057 4.263560 4.238169 3.656465 4.325926 19 C 10.730325 8.835642 8.880664 8.881277 9.192112 20 C 7.544535 5.242681 5.249535 4.912653 5.438129 21 C 8.531838 6.310351 6.508812 6.131025 6.724968 22 C 9.485882 7.381365 7.567698 7.321287 7.829313 23 C 9.564049 7.548435 7.584620 7.508220 7.869321 24 C 8.698119 6.686299 6.540812 6.558143 6.809200 25 C 7.652310 5.486151 5.286636 5.199986 5.509002 26 C 3.290234 2.527701 1.516850 2.516213 3.004205 27 C 4.024054 3.636015 2.525889 3.554998 3.567801 28 C 4.604450 4.771118 3.793533 4.696152 4.571910 29 C 4.615527 5.106205 4.334308 5.072641 5.081045 30 C 3.981935 4.383945 3.832050 4.406896 4.702365 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563237 33 H 1.077240 2.824274 3.703229 4.709220 5.898729 34 H 4.706205 2.637008 1.919494 2.478743 3.008484 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918459 5.584710 5.821819 4.936868 5.688534 37 H 8.708452 6.490273 6.815683 6.306889 7.008874 38 H 10.312383 8.254300 8.534743 8.253610 8.805088 39 H 9.001244 7.130251 6.869238 7.025202 7.145065 40 H 7.109537 4.979127 4.551652 4.566328 4.737916 41 H 4.533138 3.895092 2.722534 3.780234 3.653970 42 H 5.438912 6.153210 5.413662 6.115910 6.037270 43 H 4.436849 5.042088 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663771 4.134486 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686070 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964687 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195420 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191972 5.722552 10.257516 6.734456 27 C 4.827998 7.187675 6.529843 10.533347 7.362478 28 C 6.071488 8.466738 7.874487 11.876151 8.738686 29 C 6.522989 8.911737 8.507678 12.897963 9.517527 30 C 5.829316 8.135355 7.910533 12.681641 9.046930 31 C 4.500260 6.782286 6.560239 11.425891 7.714578 32 H 7.059794 8.502700 7.734114 10.106525 8.040414 33 H 5.473840 7.181826 7.017164 11.439855 8.010377 34 H 2.469332 4.213052 3.202400 7.087678 3.801854 35 H 2.117664 4.260011 4.326822 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825421 2.718322 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032816 2.677115 4.580162 2.144446 41 H 4.847725 7.102203 6.268088 9.800302 6.919754 42 H 7.580172 9.971499 9.579679 13.920240 10.585969 43 H 6.474827 8.685089 8.601755 13.554556 9.808966 44 H 3.044471 4.662452 4.599493 9.534992 5.743875 45 H 2.632090 3.930138 3.455479 7.854069 4.314698 46 H 2.745148 4.782149 4.140263 8.473054 5.014226 47 H 2.699054 4.526419 4.395800 9.382490 5.560955 48 H 3.427902 5.713563 5.374887 10.150471 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015421 9.053630 8.998999 7.884258 6.673728 27 C 8.706273 9.618470 9.368539 8.137980 7.045790 28 C 10.083269 10.999941 10.732041 9.483131 8.411865 29 C 10.820282 11.833694 11.693542 10.504172 9.355620 30 C 10.279729 11.387006 11.407196 10.315792 9.085076 31 C 8.923787 10.050469 10.126110 9.084362 7.825473 32 H 8.968586 9.532320 9.245850 8.346921 7.705953 33 H 8.977986 10.028280 10.214279 9.379855 8.252114 34 H 5.148610 6.027079 5.843524 4.702645 3.516915 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909717 4.235070 5.267346 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285868 9.086421 8.704384 7.417408 6.422627 42 H 11.894828 12.899574 12.733646 11.524867 10.396044 43 H 10.990771 12.148254 12.253186 11.211726 9.951178 44 H 6.708158 7.877770 8.206340 7.444976 6.197165 45 H 5.311041 6.356358 6.568015 5.796257 4.630531 46 H 6.362421 7.338234 7.212559 6.061852 4.842136 47 H 6.749072 7.894654 8.044980 7.085638 5.785038 48 H 7.780548 8.868214 8.852696 7.736779 6.467240 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137115 5.136022 5.710453 6.256641 6.252323 33 H 3.395664 4.310107 4.740008 4.451039 3.559718 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256362 9.528701 9.938637 9.113829 37 H 8.326446 9.154170 10.513558 11.135994 10.473260 38 H 10.034361 10.646031 12.028418 12.830123 12.335301 39 H 8.099996 8.171441 9.468244 10.583398 10.535071 40 H 5.844688 6.096458 7.444658 8.443686 8.269346 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360042 3.611568 4.716428 5.485158 5.324315 47 H 3.995880 4.610892 5.522439 5.912922 5.448104 48 H 2.664137 3.038786 3.795162 4.214834 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715406 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390226 5.247607 0.000000 35 H 2.804532 7.004062 4.398962 3.488094 0.000000 36 H 7.763938 9.350266 8.015629 5.249463 5.199872 37 H 9.099210 9.417997 9.050786 5.696289 6.829032 38 H 10.984205 10.354145 10.832726 7.057163 8.936678 39 H 9.376432 8.350517 9.752225 4.963190 8.037913 40 H 7.066507 7.169808 7.724126 2.689797 5.584951 41 H 3.358345 5.063926 5.009574 3.154516 4.414018 42 H 3.376745 6.939973 5.224834 6.904382 5.947381 43 H 2.129402 6.930863 3.786202 6.532395 4.530778 44 H 2.972311 5.153516 2.540639 3.533885 2.451021 45 H 4.130950 4.682949 3.704675 2.395970 3.255693 46 H 4.353310 7.438582 6.392973 2.552149 3.054041 47 H 4.500932 8.579364 6.691774 3.836272 2.508405 48 H 3.199535 7.594385 5.775812 3.651982 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263296 0.000000 38 H 4.685995 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465913 0.000000 41 H 8.175458 8.844509 10.137676 7.346914 5.421284 42 H 10.993847 12.213989 13.900779 11.565370 9.465194 43 H 9.610821 11.099764 13.062883 11.484742 9.181684 44 H 5.522399 6.720047 8.685342 7.982338 5.776442 45 H 4.826683 5.504134 7.207106 6.317751 4.271533 46 H 5.799777 6.801716 8.358186 6.287577 3.971224 47 H 5.429609 6.936234 8.818150 7.500428 5.133885 48 H 6.718163 8.072207 9.856828 7.990602 5.625308 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478448 7.181602 6.118474 1.767023 0.000000 46 H 3.371172 6.436795 6.187904 4.651743 4.332314 47 H 4.719874 6.816332 6.074717 4.766471 4.906617 48 H 3.315582 5.103893 4.705190 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842594853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444064024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000003 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2826 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 -0.000000001 0.000005951 0.000002317 2 9 0.000002962 0.000004410 0.000002069 3 9 -0.000002899 -0.000002572 -0.000001331 4 8 -0.000001113 -0.000001402 -0.000000668 5 7 0.000004995 -0.000001269 0.000000035 6 7 0.000004688 -0.000003812 -0.000000959 7 7 0.000007614 -0.000003068 -0.000000438 8 7 -0.000001567 0.000001295 0.000000471 9 7 -0.000003633 -0.000007673 -0.000003345 10 6 0.000006457 -0.000005038 -0.000001103 11 6 0.000006550 -0.000001092 0.000000412 12 6 0.000003276 0.000000625 0.000000608 13 6 0.000000256 0.000000819 0.000000358 14 6 -0.000001172 0.000003274 0.000001083 15 6 -0.000004197 0.000003451 0.000000857 16 6 -0.000000790 0.000003199 0.000001277 17 6 -0.000000155 0.000004173 0.000001644 18 6 -0.000001047 0.000001832 0.000000389 19 6 -0.000003507 -0.000005846 -0.000002966 20 6 -0.000001684 -0.000000182 -0.000000331 21 6 -0.000000824 0.000000019 -0.000000048 22 6 -0.000001212 -0.000001934 -0.000000920 23 6 -0.000002649 -0.000004101 -0.000001835 24 6 -0.000003566 -0.000004335 -0.000001935 25 6 -0.000002962 -0.000002428 -0.000001262 26 6 0.000000144 0.000000832 0.000000358 27 6 -0.000001337 -0.000000930 -0.000000529 28 6 -0.000001475 -0.000000805 -0.000000509 29 6 -0.000000107 0.000000971 0.000000385 30 6 0.000001377 0.000002769 0.000001223 31 6 0.000001452 0.000002675 0.000001197 32 1 0.000006833 -0.000006911 -0.000001928 33 1 0.000007090 0.000000914 0.000001159 34 1 -0.000001382 -0.000001220 -0.000000635 35 1 -0.000000156 0.000004919 0.000001896 36 1 0.000000141 0.000005075 0.000002014 37 1 0.000000194 0.000001710 0.000000691 38 1 -0.000000760 -0.000001652 -0.000000770 39 1 -0.000004589 -0.000005998 -0.000002881 40 1 -0.000003628 -0.000002597 -0.000001420 41 1 -0.000002408 -0.000002379 -0.000001208 42 1 -0.000000260 0.000001002 0.000000373 43 1 0.000002452 0.000004232 0.000001937 44 1 0.000004214 0.000002409 0.000001432 45 1 0.000003241 0.000000089 0.000000390 46 1 -0.000005248 0.000001816 0.000000108 47 1 -0.000005193 0.000005194 0.000001439 48 1 -0.000004417 0.000003590 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007673 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000038 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 2.00D-11 DEPred=-3.21D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.90386070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91850 -0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 -0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A42 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 0.00000 0.00000 -0.00000 -0.00000 2.09202 A50 2.07559 -0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 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=-7.518359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902669 8.103459 6.707373 2 9 0 -1.697017 11.031319 3.033295 3 9 0 2.321715 9.168314 -0.073656 4 8 0 1.177112 8.315105 4.493247 5 7 0 1.079471 11.286970 4.980483 6 7 0 2.365741 11.070387 5.323397 7 7 0 2.157492 13.025875 4.211457 8 7 0 -0.480709 7.326344 6.511793 9 7 0 3.577529 4.015254 12.028134 10 6 0 2.968044 12.140490 4.842017 11 6 0 0.976215 12.449076 4.316278 12 6 0 0.046912 10.313930 5.241096 13 6 0 0.063433 9.133618 4.239872 14 6 0 -1.258347 8.319577 4.396127 15 6 0 -1.263052 7.089953 3.487270 16 6 0 -1.428183 7.895644 5.824561 17 6 0 -2.170564 7.374918 8.072499 18 6 0 -0.877299 7.027789 7.795511 19 6 0 2.820974 4.525256 11.312722 20 6 0 0.069026 6.385150 8.712400 21 6 0 -0.209736 6.269806 10.078405 22 6 0 0.686090 5.658959 10.933824 23 6 0 1.889901 5.153149 10.432318 24 6 0 2.181744 5.265446 9.070234 25 6 0 1.275974 5.876040 8.223161 26 6 0 0.193146 9.629453 2.812232 27 6 0 1.221588 9.170881 1.995456 28 6 0 1.318272 9.627106 0.694066 29 6 0 0.425119 10.532907 0.153627 30 6 0 -0.603145 11.000345 0.960297 31 6 0 -0.697124 10.542537 2.259194 32 1 0 4.028899 12.289749 4.956958 33 1 0 0.035983 12.825302 3.949040 34 1 0 0.990445 7.853052 5.328568 35 1 0 -2.085185 8.975583 4.125566 36 1 0 -2.727351 7.232396 8.982273 37 1 0 -1.128251 6.670865 10.482309 38 1 0 0.463929 5.576500 11.987655 39 1 0 3.111285 4.873487 8.683812 40 1 0 1.495390 5.957729 7.169206 41 1 0 1.937487 8.463551 2.382152 42 1 0 0.535764 10.864226 -0.867930 43 1 0 -1.327377 11.713784 0.596271 44 1 0 -0.907557 10.831620 5.209920 45 1 0 0.199383 9.921315 6.243553 46 1 0 -0.412906 6.452160 3.721848 47 1 0 -2.178802 6.518853 3.627763 48 1 0 -1.198147 7.387783 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850238 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646693 4.215436 4.784840 0.000000 5 N 5.382781 3.400851 5.619270 3.013123 0.000000 6 N 6.202757 4.663914 5.722588 3.113449 1.348698 7 N 7.487656 4.497061 5.768010 4.819948 2.185708 8 N 2.551088 5.225533 7.390167 2.792945 4.523895 9 N 9.328284 12.567941 13.213040 9.001402 10.430126 10 C 7.364947 5.124893 5.780607 4.238237 2.077108 11 C 6.296623 3.286678 5.643163 4.142631 1.342506 12 C 3.966885 2.903502 5.893536 2.414939 1.442534 13 C 3.993438 2.855921 4.869042 1.405148 2.493544 14 C 2.844708 3.066478 5.789314 2.437398 3.822601 15 C 3.752946 3.991089 5.463546 2.909878 5.033096 16 C 1.731084 4.206649 7.104252 2.955657 4.301383 17 C 1.711817 6.243964 9.474000 4.990183 5.952095 18 C 2.538353 6.275261 8.760099 4.096673 5.467536 19 C 8.171467 11.458185 12.306781 7.973109 9.426073 20 C 3.975386 7.547054 9.487644 4.770098 6.243079 21 C 4.688073 8.632357 10.856977 6.107421 7.267929 22 C 6.059510 9.846817 11.668567 6.984070 8.201921 23 C 6.748946 10.107641 11.255377 6.765988 8.246397 24 C 6.284003 9.205146 9.942972 5.590931 7.362052 25 C 4.971928 7.896220 8.987203 4.457698 6.311239 26 C 5.204311 2.363644 3.615496 2.349790 2.869537 27 C 6.352247 3.613391 2.343398 2.640699 3.661750 28 C 7.503180 4.066421 1.344167 4.021822 4.602776 29 C 7.741317 3.611699 2.347519 4.931171 4.929029 30 C 6.834372 2.344107 3.602805 4.781377 4.367522 31 C 5.531711 1.355701 4.055129 3.669497 3.334049 32 H 8.284661 6.170108 6.161568 4.913808 3.115324 33 H 6.208049 2.657113 5.897475 4.684038 2.125843 34 H 4.137650 4.753116 5.717186 0.972676 3.452663 35 H 2.845102 2.360038 6.090270 3.348732 4.011040 36 H 2.442265 7.133284 10.547545 6.047185 6.851700 37 H 4.410332 8.650137 11.382791 6.624733 7.513491 38 H 6.752843 10.705387 12.721153 8.010914 9.060288 39 H 7.106804 9.641940 9.785817 5.757308 7.679562 40 H 4.915320 7.282756 7.965533 3.580402 5.776184 41 H 6.501101 4.497448 2.583663 2.248762 3.931820 42 H 8.765265 4.498087 2.587781 5.970893 5.888825 43 H 7.270596 2.557632 4.499343 5.745425 5.019602 44 H 3.696715 2.323967 6.411783 3.345492 2.051406 45 H 3.625253 3.890270 6.706596 2.568937 2.057890 46 H 4.223632 4.805387 5.409389 2.567835 5.214090 47 H 3.538214 4.576883 6.401156 3.903555 5.931368 48 H 4.648486 3.724715 4.678650 3.272332 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851022 6.688519 0.000000 9 N 9.807998 12.012836 7.606749 0.000000 10 C 1.318946 1.355915 6.152890 10.864217 0.000000 11 C 2.201330 1.318749 5.760668 11.720449 2.083028 12 C 2.440485 3.587388 3.289182 9.909715 3.468227 13 C 3.197768 4.419904 2.953634 9.960097 4.223816 14 C 4.643360 5.818186 2.463184 10.008018 5.714943 15 C 5.690638 6.889103 3.132999 10.287437 6.726474 16 C 4.972325 6.463624 1.301575 8.865602 6.189583 17 C 6.464682 8.097717 2.300820 7.744350 7.716993 18 C 5.742060 7.617902 1.376354 6.843680 7.046240 19 C 8.883580 11.096337 6.464992 1.159436 9.994171 20 C 6.221871 8.289716 2.455754 5.377740 7.517188 21 C 7.231097 9.255772 3.729668 4.819526 8.484279 22 C 7.973811 10.081006 4.867848 3.501386 9.183010 23 C 7.832063 10.037456 5.070807 2.586411 9.013146 24 C 6.911583 9.156012 4.228662 3.501481 8.109397 25 C 6.047930 8.245664 2.849227 4.820529 7.317006 26 C 3.619725 4.165593 4.409664 11.309559 4.257393 27 C 3.999050 4.543957 5.166955 11.523262 4.468959 28 C 4.960943 4.962656 6.509668 12.847499 5.122923 29 C 5.548101 5.067740 7.178360 13.907602 5.570619 30 C 5.277863 4.721645 6.658257 13.739234 5.396394 31 C 4.364528 4.257596 5.336228 12.502411 4.760030 32 H 2.094568 2.144718 6.884000 10.893692 1.077452 33 H 3.224338 2.147066 6.088777 12.467207 3.140598 34 H 3.498958 5.419228 1.960035 8.142842 4.746552 35 H 5.062978 5.866221 3.314877 10.914292 6.005419 36 H 7.352355 8.954707 3.340584 7.705764 8.583044 37 H 7.627460 9.513455 4.076023 5.620161 8.860549 38 H 8.843756 10.900945 5.825750 3.483337 10.020814 39 H 7.088709 9.347358 4.861748 3.484026 8.221268 40 H 5.504888 7.690601 2.492040 5.631846 6.768387 41 H 3.953469 4.920321 4.918825 10.748118 4.542342 42 H 6.459400 5.753511 8.246826 14.915402 6.336270 43 H 6.033142 5.189939 7.413493 14.629182 6.054674 44 H 3.283956 3.899513 3.763513 10.633292 4.107162 45 H 2.619190 4.195461 2.695988 8.930555 3.815039 46 H 5.622620 7.075336 2.924481 9.531866 6.711386 47 H 6.651654 7.841267 3.442846 10.486638 7.717982 48 H 5.879079 6.795461 4.132704 11.228054 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528856 1.560186 0.000000 15 C 5.867007 3.896914 2.550008 1.529058 0.000000 16 C 5.365613 2.892135 2.503745 1.499663 2.477768 17 C 7.053970 4.644548 4.772085 3.903874 4.682852 18 C 6.703054 4.263558 4.238167 3.656464 4.325924 19 C 10.730344 8.835656 8.880666 8.881274 9.192097 20 C 7.544540 5.242685 5.249534 4.912651 5.438121 21 C 8.531821 6.310338 6.508802 6.131022 6.724967 22 C 9.485872 7.381358 7.567690 7.321284 7.829308 23 C 9.564064 7.548447 7.584623 7.508218 7.869308 24 C 8.698157 6.686329 6.540825 6.558141 6.809180 25 C 7.652346 5.486180 5.286649 5.199985 5.508984 26 C 3.290231 2.527701 1.516850 2.516213 3.004206 27 C 4.024050 3.636015 2.525889 3.554999 3.567802 28 C 4.604447 4.771118 3.793533 4.696153 4.571911 29 C 4.615525 5.106206 4.334308 5.072642 5.081047 30 C 3.981935 4.383946 3.832051 4.406896 4.702365 31 C 3.265968 3.081816 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118622 6.635643 7.563241 33 H 1.077240 2.824273 3.703224 4.709218 5.898725 34 H 4.706206 2.637011 1.919494 2.478741 3.008480 35 H 4.633972 2.753437 2.157453 1.089591 2.153817 36 H 7.918438 5.584692 5.821812 4.936869 5.688543 37 H 8.708412 6.490242 6.815665 6.306885 7.008879 38 H 10.312360 8.254284 8.534731 8.253606 8.805087 39 H 9.001301 7.130294 6.869258 7.025202 7.145040 40 H 7.109594 4.979175 4.551677 4.566329 4.737888 41 H 4.533133 3.895092 2.722534 3.780235 3.653971 42 H 5.438911 6.153211 5.413663 6.115911 6.037271 43 H 4.436851 5.042089 4.676264 5.095519 5.453607 44 H 2.638817 1.086271 2.183352 2.663770 4.134486 45 H 3.272221 1.087342 2.157241 2.846669 4.213363 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498470 2.163383 1.088343 48 H 5.818618 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222901 1.367390 0.000000 19 C 7.715877 6.598111 5.684247 0.000000 20 C 3.586480 2.530786 1.466015 4.218305 0.000000 21 C 4.714144 3.014926 2.496354 3.708396 1.398922 22 C 5.964685 4.392285 3.763892 2.446748 2.417197 23 C 6.305742 5.195419 4.257278 1.426975 2.791331 24 C 5.521223 4.938414 3.753467 2.446477 2.417718 25 C 4.140597 3.761377 2.479111 3.709047 1.398310 26 C 3.835222 6.191967 5.722550 10.257516 6.734456 27 C 4.827998 7.187672 6.529840 10.533343 7.362475 28 C 6.071488 8.466735 7.874484 11.876146 8.738683 29 C 6.522989 8.911734 8.507676 12.897961 9.517525 30 C 5.829316 8.135351 7.910532 12.681643 9.046930 31 C 4.500259 6.782282 6.560238 11.425894 7.714578 32 H 7.059790 8.502676 7.734105 10.106541 8.040412 33 H 5.473837 7.181814 7.017163 11.439876 8.010384 34 H 2.469330 4.213045 3.202395 7.087677 3.801851 35 H 2.117665 4.260011 4.326822 9.773997 5.691223 36 H 3.478344 1.076111 2.207479 6.598751 2.934346 37 H 4.825418 2.718326 2.721995 4.570515 2.155849 38 H 6.851441 5.050080 4.634566 2.667642 3.396639 39 H 6.157558 5.876120 4.619404 2.667717 3.397246 40 H 3.756443 4.032813 2.677114 4.580161 2.144446 41 H 4.847725 7.102200 6.268085 9.800296 6.919750 42 H 7.580172 9.971497 9.579677 13.920237 10.585967 43 H 6.474827 8.685086 8.601755 13.554559 9.808967 44 H 3.044470 4.662439 4.599493 9.535008 5.743882 45 H 2.632085 3.930119 3.455476 7.854086 4.314703 46 H 2.745148 4.782155 4.140259 8.473034 5.014216 47 H 2.699055 4.526432 4.395799 9.382472 5.560948 48 H 3.427902 5.713569 5.374885 10.150455 6.474962 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015411 9.053622 8.998999 7.884267 6.673738 27 C 8.706262 9.618460 9.368535 8.137985 7.045796 28 C 10.083258 10.999931 10.732036 9.483135 8.411870 29 C 10.820273 11.833686 11.693540 10.504178 9.355626 30 C 10.279721 11.387000 11.407198 10.315801 9.085086 31 C 8.923779 10.050463 10.126113 9.084373 7.825485 32 H 8.968554 9.532295 9.245861 8.346966 7.705994 33 H 8.977974 10.028276 10.214296 9.379890 8.252147 34 H 5.148598 6.027070 5.843523 4.702655 3.516926 35 H 6.802560 8.064262 8.377794 7.511427 6.139612 36 H 2.909720 4.235072 5.267344 5.289220 4.294481 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136410 1.079647 41 H 8.285855 9.086408 8.704378 7.417410 6.422631 42 H 11.894819 12.899565 12.733644 11.524872 10.396049 43 H 10.990764 12.148249 12.253189 11.211737 9.951188 44 H 6.708148 7.877767 8.206355 7.445005 6.197194 45 H 5.311025 6.356351 6.568030 5.796292 4.630567 46 H 6.362417 7.338226 7.212542 6.061826 4.842112 47 H 6.749076 7.894653 8.044964 7.085611 5.785012 48 H 7.780546 8.868208 8.852682 7.736760 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137122 5.136032 5.710465 6.256654 6.252335 33 H 3.395656 4.310097 4.739997 4.451030 3.559710 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039187 36 H 7.234956 8.256359 9.528698 9.938634 9.113824 37 H 8.326429 9.154152 10.513541 11.135978 10.473245 38 H 10.034348 10.646016 12.028403 12.830109 12.335290 39 H 8.100012 8.171453 9.468254 10.583410 10.535087 40 H 5.844709 6.096474 7.444672 8.443701 8.269364 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443717 4.433326 5.668798 6.124721 5.451711 46 H 3.360043 3.611571 4.716431 5.485160 5.324316 47 H 3.995880 4.610893 5.522440 5.912923 5.448104 48 H 2.664137 3.038787 3.795163 4.214835 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715415 0.000000 33 H 2.933264 4.152841 0.000000 34 H 4.416138 5.390229 5.247606 0.000000 35 H 2.804532 7.004065 4.398960 3.488093 0.000000 36 H 7.763932 9.350235 8.015613 5.249456 5.199873 37 H 9.099194 9.417937 9.050754 5.696270 6.829028 38 H 10.984194 10.354102 10.832710 7.057149 8.936677 39 H 9.376450 8.350592 9.752277 4.963207 8.037916 40 H 7.066527 7.169880 7.724176 2.689826 5.584953 41 H 3.358345 5.063934 5.009564 3.154515 4.414018 42 H 3.376745 6.939987 5.224825 6.904382 5.947382 43 H 2.129402 6.930874 3.786196 6.532395 4.530778 44 H 2.972311 5.153515 2.540640 3.533888 2.451021 45 H 4.130951 4.682947 3.704677 2.395974 3.255692 46 H 4.353311 7.438586 6.392969 2.552144 3.054042 47 H 4.500931 8.579367 6.691770 3.836268 2.508405 48 H 3.199535 7.594390 5.775807 3.651977 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263305 0.000000 38 H 4.685999 2.449232 0.000000 39 H 6.304221 4.943564 4.291632 0.000000 40 H 4.769018 4.285873 4.942338 2.465913 0.000000 41 H 8.175454 8.844491 10.137659 7.346923 5.421298 42 H 10.993844 12.213974 13.900765 11.565381 9.465207 43 H 9.610817 11.099750 13.062874 11.484759 9.181702 44 H 5.522383 6.720021 8.685330 7.982379 5.776484 45 H 4.826660 5.504098 7.207088 6.317801 4.271590 46 H 5.799784 6.801720 8.358181 6.287544 3.971188 47 H 5.429625 6.936250 8.818155 7.500392 5.133845 48 H 6.718172 8.072210 9.856825 7.990577 5.625283 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246959 4.715954 0.000000 45 H 4.478448 7.181603 6.118475 1.767023 0.000000 46 H 3.371175 6.436797 6.187905 4.651742 4.332312 47 H 4.719876 6.816333 6.074716 4.766471 4.906615 48 H 3.315583 5.103895 4.705190 4.427659 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704163 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6843305566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6444774723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000003 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1364 31. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000168 0.000005866 0.000002348 2 9 0.000003001 0.000004367 0.000002058 3 9 -0.000002884 -0.000002588 -0.000001349 4 8 -0.000001041 -0.000001407 -0.000000718 5 7 0.000004878 -0.000001386 0.000000181 6 7 0.000004697 -0.000003845 -0.000001081 7 7 0.000007869 -0.000003235 -0.000000290 8 7 -0.000001524 0.000001386 0.000000232 9 7 -0.000003775 -0.000007550 -0.000003483 10 6 0.000006380 -0.000004722 -0.000001225 11 6 0.000006642 -0.000001080 0.000000363 12 6 0.000003300 0.000000650 0.000000600 13 6 0.000000100 0.000000741 0.000000322 14 6 -0.000001167 0.000003316 0.000001131 15 6 -0.000004212 0.000003486 0.000000893 16 6 -0.000000871 0.000003283 0.000001139 17 6 -0.000000340 0.000004179 0.000001600 18 6 -0.000001113 0.000001817 0.000000686 19 6 -0.000002958 -0.000006238 -0.000002439 20 6 -0.000001615 -0.000000247 -0.000000215 21 6 -0.000000909 0.000000044 -0.000000140 22 6 -0.000001613 -0.000001794 -0.000000848 23 6 -0.000002724 -0.000004038 -0.000001959 24 6 -0.000003455 -0.000004271 -0.000002269 25 6 -0.000003056 -0.000002337 -0.000001320 26 6 0.000000175 0.000000834 0.000000368 27 6 -0.000001335 -0.000000948 -0.000000514 28 6 -0.000001447 -0.000000832 -0.000000471 29 6 -0.000000117 0.000000980 0.000000357 30 6 0.000001353 0.000002786 0.000001258 31 6 0.000001382 0.000002755 0.000001240 32 1 0.000006764 -0.000006949 -0.000001936 33 1 0.000007023 0.000000953 0.000001154 34 1 -0.000001374 -0.000001252 -0.000000592 35 1 -0.000000129 0.000004903 0.000001907 36 1 0.000000175 0.000005070 0.000001972 37 1 0.000000236 0.000001631 0.000000677 38 1 -0.000000755 -0.000001711 -0.000000697 39 1 -0.000004510 -0.000005989 -0.000002862 40 1 -0.000003595 -0.000002567 -0.000001419 41 1 -0.000002412 -0.000002388 -0.000001214 42 1 -0.000000258 0.000001008 0.000000352 43 1 0.000002465 0.000004231 0.000001941 44 1 0.000004187 0.000002433 0.000001416 45 1 0.000003236 0.000000076 0.000000423 46 1 -0.000005234 0.000001801 0.000000103 47 1 -0.000005188 0.000005189 0.000001434 48 1 -0.000004419 0.000003589 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007869 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000060 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= -3.50D-11 DEPred=-7.52D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-7.52645521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.623645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103412 6.707358 2 9 0 -1.697003 11.031341 3.033317 3 9 0 2.321680 9.168300 -0.073676 4 8 0 1.177103 8.315083 4.493231 5 7 0 1.079503 11.286947 4.980479 6 7 0 2.365775 11.070341 5.323368 7 7 0 2.157537 13.025844 4.211454 8 7 0 -0.480711 7.326357 6.511797 9 7 0 3.577548 4.015324 12.028162 10 6 0 2.968086 12.140441 4.841990 11 6 0 0.976254 12.449062 4.316288 12 6 0 0.046934 10.313920 5.241099 13 6 0 0.063432 9.133611 4.239869 14 6 0 -1.258356 8.319586 4.396129 15 6 0 -1.263084 7.089968 3.487263 16 6 0 -1.428190 7.895642 5.824561 17 6 0 -2.170586 7.374869 8.072482 18 6 0 -0.877309 7.027776 7.795508 19 6 0 2.820988 4.525310 11.312745 20 6 0 0.069021 6.385151 8.712402 21 6 0 -0.209781 6.269736 10.078393 22 6 0 0.686051 5.658906 10.933818 23 6 0 1.889908 5.153184 10.432334 24 6 0 2.181791 5.265553 9.070264 25 6 0 1.276014 5.876128 8.223184 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221570 9.170871 1.995445 28 6 0 1.318250 9.627102 0.694057 29 6 0 0.425104 10.532917 0.153629 30 6 0 -0.603147 11.000365 0.960310 31 6 0 -0.697123 10.542552 2.259206 32 1 0 4.028945 12.289682 4.956914 33 1 0 0.036021 12.825308 3.949071 34 1 0 0.990441 7.853038 5.328557 35 1 0 -2.085189 8.975604 4.125580 36 1 0 -2.727382 7.232328 8.982249 37 1 0 -1.128333 6.670723 10.482283 38 1 0 0.463857 5.576391 11.987639 39 1 0 3.111367 4.873662 8.683857 40 1 0 1.495462 5.957871 7.169241 41 1 0 1.937462 8.463529 2.382131 42 1 0 0.535745 10.864241 -0.867927 43 1 0 -1.327373 11.713815 0.596293 44 1 0 -0.907529 10.831622 5.209932 45 1 0 0.199409 9.921299 6.243553 46 1 0 -0.412942 6.452165 3.721828 47 1 0 -2.178838 6.518877 3.627762 48 1 0 -1.198187 7.387805 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850261 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646707 4.215435 4.784839 0.000000 5 N 5.382832 3.400847 5.619267 3.013124 0.000000 6 N 6.202809 4.663907 5.722569 3.113442 1.348698 7 N 7.487709 4.497058 5.768009 4.819951 2.185708 8 N 2.551088 5.225524 7.390170 2.792944 4.523879 9 N 9.328286 12.567921 13.213057 9.001403 10.430080 10 C 7.365001 5.124887 5.780591 4.238233 2.077108 11 C 6.296674 3.286678 5.643169 4.142636 1.342506 12 C 3.966932 2.903500 5.893535 2.414941 1.442534 13 C 3.993457 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789312 2.437397 3.822601 15 C 3.752918 3.991087 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301389 17 C 1.711817 6.243977 9.474004 4.990197 5.952135 18 C 2.538354 6.275261 8.760105 4.096681 5.467544 19 C 8.171469 11.458168 12.306797 7.973112 9.426033 20 C 3.975386 7.547048 9.487653 4.770103 6.243070 21 C 4.688071 8.632370 10.857002 6.107449 7.267970 22 C 6.059509 9.846823 11.668593 6.984094 8.201944 23 C 6.748948 10.107626 11.255391 6.765991 8.246364 24 C 6.284006 9.205112 9.942970 5.590909 7.361968 25 C 4.971931 7.896187 8.987197 4.457672 6.311158 26 C 5.204324 2.363643 3.615496 2.349790 2.869535 27 C 6.352254 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741323 3.611699 2.347519 4.931170 4.929025 30 C 6.834384 2.344107 3.602805 4.781377 4.367517 31 C 5.531726 1.355701 4.055130 3.669497 3.334045 32 H 8.284714 6.170100 6.161544 4.913802 3.115324 33 H 6.208098 2.657122 5.897494 4.684048 2.125844 34 H 4.137664 4.753114 5.717188 0.972676 3.452655 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442263 7.133300 10.547549 6.047201 6.851749 37 H 4.410329 8.650172 11.382828 6.624779 7.513582 38 H 6.752840 10.705404 12.721189 8.010949 9.060340 39 H 7.106809 9.641890 9.785802 5.757265 7.679434 40 H 4.915327 7.282706 7.965509 3.580339 5.776050 41 H 6.501104 4.497448 2.583663 2.248761 3.931819 42 H 8.765270 4.498088 2.587781 5.970892 5.888821 43 H 7.270609 2.557633 4.499343 5.745425 5.019597 44 H 3.696767 2.323965 6.411782 3.345493 2.051405 45 H 3.625307 3.890268 6.706596 2.568938 2.057891 46 H 4.223608 4.805384 5.409380 2.567833 5.214088 47 H 3.538167 4.576883 6.401153 3.903554 5.931368 48 H 4.648459 3.724711 4.678648 3.272335 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688504 0.000000 9 N 9.807952 12.012778 7.606753 0.000000 10 C 1.318946 1.355915 6.152875 10.864164 0.000000 11 C 2.201330 1.318749 5.760653 11.720396 2.083028 12 C 2.440485 3.587388 3.289166 9.909681 3.468228 13 C 3.197761 4.419905 2.953628 9.960090 4.223813 14 C 4.643355 5.818186 2.463186 10.008025 5.714940 15 C 5.690630 6.889102 3.133017 10.287474 6.726468 16 C 4.972331 6.463631 1.301575 8.865605 6.189589 17 C 6.464729 8.097760 2.300819 7.744352 7.717041 18 C 5.742073 7.617910 1.376355 6.843682 7.046253 19 C 8.883540 11.096287 6.464996 1.159436 9.994125 20 C 6.221867 8.289707 2.455755 5.377742 7.517183 21 C 7.231153 9.255819 3.729673 4.819526 8.484335 22 C 7.973848 10.081033 4.867853 3.501387 9.183047 23 C 7.832032 10.037418 5.070810 2.586412 9.013111 24 C 6.911487 9.155913 4.228662 3.501482 8.109294 25 C 6.047840 8.245575 2.849226 4.820530 7.316912 26 C 3.619712 4.165592 4.409662 11.309556 4.257383 27 C 3.999033 4.543957 5.166956 11.523269 4.468946 28 C 4.960925 4.962654 6.509670 12.847507 5.122908 29 C 5.548084 5.067737 7.178359 13.907605 5.570603 30 C 5.277848 4.721640 6.658254 13.739228 5.396381 31 C 4.364516 4.257593 5.336223 12.502401 4.760019 32 H 2.094568 2.144718 6.883985 10.893636 1.077452 33 H 3.224338 2.147066 6.088764 12.467155 3.140598 34 H 3.498944 5.419221 1.960035 8.142842 4.746541 35 H 5.062974 5.866221 3.314876 10.914292 6.005417 36 H 7.352414 8.954761 3.340584 7.705767 8.583104 37 H 7.627571 9.513559 4.076031 5.620160 8.860665 38 H 8.843827 10.901007 5.825755 3.483338 10.020889 39 H 7.088556 9.347206 4.861746 3.484027 8.221104 40 H 5.504729 7.690455 2.492037 5.631846 6.768227 41 H 3.953454 4.920323 4.918828 10.748132 4.542331 42 H 6.459382 5.753507 8.246826 14.915406 6.336254 43 H 6.033129 5.189933 7.413489 14.629171 6.054661 44 H 3.283957 3.899513 3.763497 10.633254 4.107162 45 H 2.619195 4.195461 2.695968 8.930514 3.815042 46 H 5.622610 7.075334 2.924506 9.531915 6.711378 47 H 6.651648 7.841267 3.442865 10.486681 7.717977 48 H 5.879070 6.795460 4.132721 11.228094 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439665 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550007 1.529059 0.000000 16 C 5.365619 2.892142 2.503747 1.499663 2.477767 17 C 7.054008 4.644582 4.772099 3.903873 4.682837 18 C 6.703060 4.263563 4.238172 3.656466 4.325929 19 C 10.730298 8.835625 8.880660 8.881281 9.192131 20 C 7.544528 5.242676 5.249534 4.912655 5.438138 21 C 8.531859 6.310368 6.508824 6.131029 6.724970 22 C 9.485892 7.381373 7.567706 7.321291 7.829319 23 C 9.564027 7.548421 7.584618 7.508224 7.869339 24 C 8.698070 6.686264 6.540797 6.558145 6.809226 25 C 7.652265 5.486116 5.286620 5.199987 5.509026 26 C 3.290235 2.527700 1.516850 2.516212 3.004204 27 C 4.024056 3.636014 2.525888 3.554997 3.567799 28 C 4.604452 4.771117 3.793533 4.696151 4.571908 29 C 4.615529 5.106205 4.334308 5.072641 5.081043 30 C 3.981937 4.383944 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118616 6.635638 7.563232 33 H 1.077241 2.824275 3.703234 4.709225 5.898734 34 H 4.706201 2.637005 1.919493 2.478745 3.008490 35 H 4.633974 2.753437 2.157452 1.089591 2.153816 36 H 7.918486 5.584732 5.821828 4.936867 5.688523 37 H 8.708501 6.490312 6.815706 6.306895 7.008868 38 H 10.312409 8.254320 8.534757 8.253614 8.805091 39 H 9.001170 7.130199 6.869214 7.025203 7.145098 40 H 7.109464 4.979069 4.551621 4.566329 4.737951 41 H 4.533140 3.895092 2.722534 3.780233 3.653968 42 H 5.438914 6.153209 5.413662 6.115910 6.037268 43 H 4.436851 5.042088 4.676263 5.095519 5.453605 44 H 2.638816 1.086271 2.183353 2.663772 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184336 4.175262 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714147 3.014922 2.496354 3.708397 1.398922 22 C 5.964689 4.392283 3.763893 2.446749 2.417198 23 C 6.305745 5.195421 4.257280 1.426976 2.791332 24 C 5.521224 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257514 6.734457 27 C 4.827998 7.187679 6.529845 10.533350 7.362480 28 C 6.071488 8.466741 7.874490 11.876155 8.738689 29 C 6.522989 8.911741 8.507680 12.897964 9.517529 30 C 5.829317 8.135360 7.910535 12.681638 9.046930 31 C 4.500261 6.782293 6.560241 11.425886 7.714577 32 H 7.059796 8.502725 7.734119 10.106494 8.040408 33 H 5.473845 7.181847 7.017167 11.439830 8.010370 34 H 2.469334 4.213059 3.202404 7.087678 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598755 2.934347 37 H 4.825424 2.718318 2.721996 4.570514 2.155850 38 H 6.851445 5.050076 4.634566 2.667642 3.396640 39 H 6.157557 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102207 6.268092 9.800309 6.919759 42 H 7.580172 9.971502 9.579681 13.920242 10.585971 43 H 6.474828 8.685095 8.601757 13.554551 9.808965 44 H 3.044476 4.662472 4.599496 9.534974 5.743871 45 H 2.632094 3.930161 3.455483 7.854049 4.314691 46 H 2.745149 4.782143 4.140270 8.473081 5.014241 47 H 2.699052 4.526404 4.395800 9.382512 5.560964 48 H 3.427902 5.713555 5.374891 10.150492 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.998998 7.884246 6.673715 27 C 8.706286 9.618482 9.368542 8.137973 7.045781 28 C 10.083282 10.999953 10.732044 9.483126 8.411858 29 C 10.820293 11.833704 11.693543 10.504164 9.355611 30 C 10.279739 11.387014 11.407194 10.315780 9.085065 31 C 8.923797 10.050476 10.126106 9.084348 7.825460 32 H 8.968617 9.532340 9.245826 8.346856 7.705895 33 H 8.978003 10.028287 10.214259 9.379811 8.252074 34 H 5.148623 6.027090 5.843525 4.702634 3.516901 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909713 4.235068 5.267347 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285882 9.086435 8.704390 7.417403 6.422621 42 H 11.894839 12.899584 12.733649 11.524860 10.396036 43 H 10.990780 12.148260 12.253182 11.211713 9.951165 44 H 6.708172 7.877776 8.206326 7.444944 6.197134 45 H 5.311060 6.356367 6.567998 5.796215 4.630489 46 H 6.362427 7.338246 7.212583 6.061886 4.842169 47 H 6.749067 7.894656 8.044999 7.085671 5.785070 48 H 7.780552 8.868223 8.852714 7.736805 6.467263 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137109 5.136013 5.710443 6.256632 6.252317 33 H 3.395671 4.310114 4.740016 4.451047 3.559725 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234969 8.256367 9.528704 9.938641 9.113835 37 H 8.326468 9.154191 10.513578 11.136014 10.473280 38 H 10.034376 10.646049 12.028435 12.830138 12.335314 39 H 8.099974 8.171426 9.468230 10.583382 10.535050 40 H 5.844663 6.096437 7.444640 8.443668 8.269325 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176687 5.237494 4.263850 45 H 3.443716 4.433326 5.668798 6.124720 5.451710 46 H 3.360038 3.611563 4.716423 5.485153 5.324310 47 H 3.995879 4.610890 5.522438 5.912921 5.448104 48 H 2.664137 3.038787 3.795161 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715402 0.000000 33 H 2.933278 4.152841 0.000000 34 H 4.416138 5.390217 5.247606 0.000000 35 H 2.804533 7.004061 4.398967 3.488095 0.000000 36 H 7.763945 9.350299 8.015653 5.249471 5.199871 37 H 9.099231 9.418063 9.050829 5.696312 6.829035 38 H 10.984218 10.354188 10.832747 7.057179 8.936680 39 H 9.376409 8.350413 9.752160 4.963169 8.037911 40 H 7.066482 7.169711 7.724063 2.689762 5.584948 41 H 3.358345 5.063917 5.009580 3.154517 4.414018 42 H 3.376745 6.939964 5.224842 6.904383 5.947382 43 H 2.129402 6.930857 3.786209 6.532395 4.530778 44 H 2.972309 5.153516 2.540638 3.533883 2.451022 45 H 4.130950 4.682950 3.704674 2.395966 3.255693 46 H 4.353307 7.438575 6.392977 2.552157 3.054041 47 H 4.500932 8.579359 6.691779 3.836277 2.508405 48 H 3.199533 7.594380 5.775818 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685990 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175462 8.844530 10.137695 7.346901 5.421264 42 H 10.993850 12.214009 13.900794 11.565355 9.465177 43 H 9.610828 11.099784 13.062895 11.484720 9.181663 44 H 5.522423 6.720083 8.685359 7.982291 5.776392 45 H 4.826709 5.504178 7.207127 6.317691 4.271466 46 H 5.799769 6.801714 8.358193 6.287620 3.971270 47 H 5.429589 6.936215 8.818143 7.500473 5.133934 48 H 6.718153 8.072203 9.856833 7.990635 5.625340 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246957 4.715952 0.000000 45 H 4.478449 7.181602 6.118474 1.767023 0.000000 46 H 3.371167 6.436789 6.187900 4.651743 4.332316 47 H 4.719873 6.816331 6.074717 4.766473 4.906618 48 H 3.315584 5.103891 4.705186 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841907385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443376587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 -0.000021 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000075 0.000005896 0.000002326 2 9 0.000002946 0.000004476 0.000002065 3 9 -0.000002966 -0.000002538 -0.000001292 4 8 -0.000001234 -0.000001378 -0.000000597 5 7 0.000005015 -0.000001413 -0.000000063 6 7 0.000004811 -0.000003793 -0.000000774 7 7 0.000007520 -0.000003263 -0.000000428 8 7 -0.000001437 0.000001297 0.000000470 9 7 -0.000003725 -0.000007619 -0.000003424 10 6 0.000006389 -0.000005003 -0.000001205 11 6 0.000006640 -0.000000688 0.000000429 12 6 0.000003223 0.000000554 0.000000604 13 6 0.000000449 0.000000787 0.000000422 14 6 -0.000001204 0.000003200 0.000001165 15 6 -0.000004177 0.000003479 0.000000877 16 6 -0.000000957 0.000003258 0.000001232 17 6 -0.000000175 0.000004258 0.000001664 18 6 -0.000001144 0.000001759 0.000000367 19 6 -0.000003217 -0.000006035 -0.000002699 20 6 -0.000001657 -0.000000194 -0.000000247 21 6 -0.000000838 0.000000020 -0.000000101 22 6 -0.000001356 -0.000001856 -0.000000893 23 6 -0.000002794 -0.000004008 -0.000001936 24 6 -0.000003572 -0.000004304 -0.000002135 25 6 -0.000002940 -0.000002435 -0.000001258 26 6 0.000000127 0.000000837 0.000000338 27 6 -0.000001296 -0.000000940 -0.000000594 28 6 -0.000001420 -0.000000846 -0.000000568 29 6 -0.000000135 0.000001004 0.000000422 30 6 0.000001421 0.000002760 0.000001164 31 6 0.000001435 0.000002642 0.000001146 32 1 0.000006819 -0.000006927 -0.000001921 33 1 0.000007048 0.000000843 0.000001152 34 1 -0.000001395 -0.000001169 -0.000000700 35 1 -0.000000138 0.000004914 0.000001897 36 1 0.000000166 0.000005049 0.000002016 37 1 0.000000203 0.000001722 0.000000690 38 1 -0.000000743 -0.000001678 -0.000000741 39 1 -0.000004548 -0.000006011 -0.000002862 40 1 -0.000003629 -0.000002599 -0.000001411 41 1 -0.000002418 -0.000002370 -0.000001190 42 1 -0.000000255 0.000000997 0.000000383 43 1 0.000002447 0.000004236 0.000001945 44 1 0.000004224 0.000002402 0.000001449 45 1 0.000003268 0.000000092 0.000000400 46 1 -0.000005259 0.000001810 0.000000100 47 1 -0.000005189 0.000005196 0.000001436 48 1 -0.000004407 0.000003580 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007619 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000041 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= 2.18D-11 DEPred=-3.62D-11 R=-6.02D-01 Trust test=-6.02D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.53046931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Quartic linear search produced a step of -0.74985. Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 -0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 -0.00000 0.00000 -0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 -0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 -0.00000 0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 0.00000 -0.00000 2.05673 R27 2.05667 0.00000 -0.00000 0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 0.00000 -0.00000 2.77037 R32 2.69659 0.00000 -0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 0.00000 2.04200 R37 2.64326 -0.00000 -0.00000 0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 -0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 -0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 -0.00000 0.00000 -0.00000 2.61219 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 -0.00000 0.00000 0.00000 2.62676 R45 2.61241 0.00000 -0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 -0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 0.00000 2.61184 R48 2.62294 -0.00000 -0.00000 0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 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-0.00000 -0.00000 0.00537 D101 3.13377 0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.00894 0.00000 -0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 -0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 -0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 -0.00000 -0.00000 -0.00000 0.00432 D116 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 -0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 -0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 -0.00000 0.00000 -0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 -0.00000 0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.924675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902673 8.103452 6.707371 2 9 0 -1.697016 11.031326 3.033299 3 9 0 2.321703 9.168308 -0.073663 4 8 0 1.177110 8.315104 4.493244 5 7 0 1.079479 11.286966 4.980483 6 7 0 2.365747 11.070378 5.323398 7 7 0 2.157508 13.025865 4.211455 8 7 0 -0.480709 7.326348 6.511794 9 7 0 3.577534 4.015268 12.028140 10 6 0 2.968056 12.140478 4.842017 11 6 0 0.976229 12.449071 4.316275 12 6 0 0.046915 10.313931 5.241096 13 6 0 0.063432 9.133619 4.239872 14 6 0 -1.258348 8.319580 4.396128 15 6 0 -1.263055 7.089956 3.487271 16 6 0 -1.428184 7.895645 5.824562 17 6 0 -2.170569 7.374908 8.072495 18 6 0 -0.877301 7.027786 7.795511 19 6 0 2.820978 4.525267 11.312727 20 6 0 0.069025 6.385149 8.712400 21 6 0 -0.209748 6.269787 10.078402 22 6 0 0.686079 5.658943 10.933822 23 6 0 1.889902 5.153155 10.432321 24 6 0 2.181756 5.265472 9.070241 25 6 0 1.275984 5.876061 8.223166 26 6 0 0.193143 9.629455 2.812232 27 6 0 1.221582 9.170879 1.995453 28 6 0 1.318264 9.627104 0.694063 29 6 0 0.425112 10.532907 0.153625 30 6 0 -0.603149 11.000349 0.960298 31 6 0 -0.697126 10.542542 2.259196 32 1 0 4.028911 12.289732 4.956959 33 1 0 0.035999 12.825302 3.949036 34 1 0 0.990444 7.853051 5.328565 35 1 0 -2.085187 8.975586 4.125568 36 1 0 -2.727358 7.232382 8.982268 37 1 0 -1.128272 6.670828 10.482303 38 1 0 0.463910 5.576469 11.987650 39 1 0 3.111306 4.873531 8.683822 40 1 0 1.495408 5.957765 7.169214 41 1 0 1.937479 8.463546 2.382147 42 1 0 0.535755 10.864226 -0.867931 43 1 0 -1.327379 11.713790 0.596274 44 1 0 -0.907552 10.831625 5.209920 45 1 0 0.199386 9.921315 6.243553 46 1 0 -0.412910 6.452162 3.721849 47 1 0 -2.178806 6.518858 3.627763 48 1 0 -1.198148 7.387786 2.442303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850243 0.000000 3 F 8.626148 5.410559 0.000000 4 O 4.646696 4.215436 4.784839 0.000000 5 N 5.382791 3.400853 5.619272 3.013120 0.000000 6 N 6.202764 4.663917 5.722594 3.113446 1.348698 7 N 7.487668 4.497065 5.768010 4.819943 2.185708 8 N 2.551088 5.225532 7.390167 2.792946 4.523892 9 N 9.328285 12.567939 13.213045 9.001404 10.430117 10 C 7.364956 5.124897 5.780612 4.238232 2.077108 11 C 6.296636 3.286681 5.643161 4.142627 1.342506 12 C 3.966894 2.903501 5.893537 2.414939 1.442534 13 C 3.993442 2.855921 4.869042 1.405149 2.493544 14 C 2.844707 3.066479 5.789312 2.437398 3.822602 15 C 3.752941 3.991091 5.463541 2.909876 5.033095 16 C 1.731084 4.206651 7.104250 2.955658 4.301384 17 C 1.711817 6.243968 9.474000 4.990187 5.952105 18 C 2.538353 6.275262 8.760100 4.096676 5.467539 19 C 8.171468 11.458184 12.306786 7.973112 9.426065 20 C 3.975386 7.547055 9.487646 4.770100 6.243079 21 C 4.688073 8.632363 10.856983 6.107429 7.267941 22 C 6.059509 9.846821 11.668574 6.984078 8.201929 23 C 6.748947 10.107640 11.255381 6.765990 8.246391 24 C 6.284004 9.205140 9.942971 5.590927 7.362032 25 C 4.971929 7.896214 8.987201 4.457693 6.311220 26 C 5.204313 2.363644 3.615496 2.349790 2.869538 27 C 6.352247 3.613391 2.343398 2.640699 3.661751 28 C 7.503179 4.066421 1.344167 4.021822 4.602777 29 C 7.741317 3.611699 2.347519 4.931171 4.929032 30 C 6.834374 2.344107 3.602805 4.781377 4.367525 31 C 5.531713 1.355701 4.055130 3.669497 3.334051 32 H 8.284669 6.170112 6.161574 4.913803 3.115324 33 H 6.208065 2.657116 5.897470 4.684034 2.125844 34 H 4.137652 4.753116 5.717186 0.972676 3.452660 35 H 2.845102 2.360041 6.090267 3.348732 4.011043 36 H 2.442264 7.133289 10.547545 6.047189 6.851711 37 H 4.410331 8.650148 11.382800 6.624745 7.513516 38 H 6.752842 10.705394 12.721162 8.010924 9.060304 39 H 7.106806 9.641929 9.785812 5.757298 7.679531 40 H 4.915322 7.282745 7.965526 3.580388 5.776151 41 H 6.501100 4.497448 2.583663 2.248762 3.931821 42 H 8.765265 4.498087 2.587781 5.970893 5.888828 43 H 7.270598 2.557632 4.499343 5.745425 5.019605 44 H 3.696728 2.323965 6.411783 3.345492 2.051406 45 H 3.625262 3.890268 6.706598 2.568937 2.057890 46 H 4.223627 4.805390 5.409386 2.567833 5.214088 47 H 3.538207 4.576885 6.401150 3.903554 5.931368 48 H 4.648482 3.724718 4.678642 3.272328 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851017 6.688516 0.000000 9 N 9.807984 12.012822 7.606750 0.000000 10 C 1.318946 1.355915 6.152885 10.864201 0.000000 11 C 2.201330 1.318749 5.760666 11.720439 2.083028 12 C 2.440485 3.587388 3.289181 9.909711 3.468228 13 C 3.197768 4.419903 2.953634 9.960098 4.223816 14 C 4.643359 5.818186 2.463184 10.008020 5.714942 15 C 5.690636 6.889101 3.133000 10.287441 6.726471 16 C 4.972325 6.463626 1.301575 8.865603 6.189582 17 C 6.464689 8.097728 2.300820 7.744352 7.717002 18 C 5.742060 7.617905 1.376355 6.843681 7.046241 19 C 8.883568 11.096325 6.464994 1.159436 9.994157 20 C 6.221868 8.289715 2.455754 5.377741 7.517184 21 C 7.231107 9.255785 3.729669 4.819526 8.484290 22 C 7.973817 10.081014 4.867850 3.501386 9.183017 23 C 7.832052 10.037447 5.070808 2.586412 9.013135 24 C 6.911557 9.155986 4.228661 3.501481 8.109368 25 C 6.047906 8.245642 2.849227 4.820530 7.316980 26 C 3.619728 4.165592 4.409665 11.309560 4.257394 27 C 3.999054 4.543956 5.166955 11.523265 4.468961 28 C 4.960949 4.962656 6.509668 12.847502 5.122927 29 C 5.548107 5.067743 7.178360 13.907605 5.570625 30 C 5.277868 4.721648 6.658257 13.739235 5.396400 31 C 4.364532 4.257599 5.336228 12.502411 4.760034 32 H 2.094568 2.144718 6.883994 10.893672 1.077452 33 H 3.224338 2.147066 6.088778 12.467200 3.140598 34 H 3.498954 5.419223 1.960036 8.142844 4.746547 35 H 5.062980 5.866225 3.314877 10.914293 6.005422 36 H 7.352365 8.954721 3.340584 7.705765 8.583055 37 H 7.627484 9.513484 4.076025 5.620161 8.860576 38 H 8.843771 10.900963 5.825752 3.483337 10.020831 39 H 7.088669 9.347318 4.861747 3.484027 8.221223 40 H 5.504847 7.690562 2.492039 5.631847 6.768344 41 H 3.953473 4.920318 4.918825 10.748123 4.542342 42 H 6.459407 5.753514 8.246826 14.915404 6.336277 43 H 6.033147 5.189944 7.413493 14.629182 6.054681 44 H 3.283956 3.899514 3.763514 10.633289 4.107162 45 H 2.619189 4.195461 2.695986 8.930550 3.815039 46 H 5.622616 7.075332 2.924481 9.531870 6.711381 47 H 6.651652 7.841266 3.442848 10.486645 7.717980 48 H 5.879077 6.795459 4.132705 11.228058 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867006 3.896915 2.550007 1.529059 0.000000 16 C 5.365615 2.892137 2.503746 1.499663 2.477768 17 C 7.053982 4.644557 4.772089 3.903874 4.682848 18 C 6.703058 4.263561 4.238169 3.656464 4.325922 19 C 10.730336 8.835652 8.880667 8.881275 9.192101 20 C 7.544540 5.242687 5.249536 4.912652 5.438122 21 C 8.531835 6.310349 6.508809 6.131024 6.724964 22 C 9.485882 7.381366 7.567696 7.321286 7.829307 23 C 9.564058 7.548445 7.584623 7.508219 7.869311 24 C 8.698137 6.686316 6.540820 6.558142 6.809186 25 C 7.652327 5.486168 5.286643 5.199985 5.508989 26 C 3.290229 2.527701 1.516850 2.516212 3.004205 27 C 4.024047 3.636016 2.525889 3.554997 3.567798 28 C 4.604445 4.771119 3.793533 4.696151 4.571908 29 C 4.615525 5.106207 4.334308 5.072641 5.081045 30 C 3.981936 4.383946 3.832051 4.406896 4.702366 31 C 3.265968 3.081816 2.546878 3.134167 3.707936 32 H 3.123256 4.454303 5.118621 6.635642 7.563237 33 H 1.077241 2.824274 3.703223 4.709220 5.898726 34 H 4.706202 2.637011 1.919494 2.478740 3.008477 35 H 4.633976 2.753439 2.157453 1.089591 2.153817 36 H 7.918453 5.584702 5.821816 4.936868 5.688538 37 H 8.708440 6.490263 6.815677 6.306887 7.008874 38 H 10.312378 8.254297 8.534739 8.253608 8.805084 39 H 9.001269 7.130274 6.869249 7.025201 7.145049 40 H 7.109562 4.979152 4.551665 4.566328 4.737899 41 H 4.533129 3.895093 2.722534 3.780232 3.653966 42 H 5.438911 6.153211 5.413662 6.115910 6.037269 43 H 4.436853 5.042089 4.676264 5.095519 5.453608 44 H 2.638819 1.086271 2.183353 2.663773 4.134489 45 H 3.272222 1.087342 2.157241 2.846669 4.213362 46 H 6.184333 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163383 1.088343 48 H 5.818617 4.236242 2.805489 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014925 2.496354 3.708397 1.398922 22 C 5.964686 4.392284 3.763892 2.446749 2.417198 23 C 6.305743 5.195420 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140597 3.761378 2.479111 3.709048 1.398310 26 C 3.835222 6.191970 5.722552 10.257518 6.734457 27 C 4.827997 7.187673 6.529841 10.533346 7.362476 28 C 6.071486 8.466735 7.874486 11.876149 8.738685 29 C 6.522989 8.911735 8.507677 12.897963 9.517527 30 C 5.829316 8.135354 7.910534 12.681644 9.046932 31 C 4.500260 6.782285 6.560240 11.425895 7.714580 32 H 7.059789 8.502683 7.734104 10.106523 8.040406 33 H 5.473842 7.181828 7.017170 11.439870 8.010387 34 H 2.469330 4.213048 3.202398 7.087679 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825420 2.718324 2.721995 4.570515 2.155849 38 H 6.851442 5.050079 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032815 2.677114 4.580162 2.144446 41 H 4.847723 7.102201 6.268086 9.800300 6.919752 42 H 7.580171 9.971497 9.579678 13.920240 10.585968 43 H 6.474827 8.685088 8.601756 13.554560 9.808968 44 H 3.044474 4.662451 4.599498 9.535006 5.743885 45 H 2.632086 3.930128 3.455479 7.854082 4.314704 46 H 2.745146 4.782149 4.140256 8.473038 5.014215 47 H 2.699055 4.526426 4.395798 9.382478 5.560949 48 H 3.427902 5.713566 5.374884 10.150459 6.474962 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015418 9.053628 8.999001 7.884263 6.673734 27 C 8.706268 9.618466 9.368538 8.137983 7.045793 28 C 10.083265 10.999937 10.732039 9.483133 8.411867 29 C 10.820279 11.833692 11.693542 10.504175 9.355623 30 C 10.279728 11.387005 11.407199 10.315797 9.085082 31 C 8.923786 10.050469 10.126113 9.084369 7.825480 32 H 8.968564 9.532301 9.245846 8.346933 7.705964 33 H 8.977990 10.028287 10.214293 9.379874 8.252133 34 H 5.148605 6.027076 5.843525 4.702651 3.516922 35 H 6.802562 8.064264 8.377795 7.511427 6.139612 36 H 2.909719 4.235071 5.267346 5.289223 4.294483 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285862 9.086415 8.704382 7.417409 6.422629 42 H 11.894825 12.899571 12.733646 11.524870 10.396046 43 H 10.990770 12.148254 12.253189 11.211732 9.951184 44 H 6.708160 7.877775 8.206354 7.444995 6.197184 45 H 5.311038 6.356360 6.568027 5.796277 4.630552 46 H 6.362413 7.338223 7.212544 6.061833 4.842118 47 H 6.749071 7.894651 8.044969 7.085622 5.785022 48 H 7.780544 8.868207 8.852684 7.736765 6.467226 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137124 5.136034 5.710471 6.256661 6.252342 33 H 3.395652 4.310092 4.739992 4.451025 3.559707 34 H 3.181703 3.591620 4.973263 5.855017 5.614871 35 H 2.709831 3.938305 4.876800 4.950068 4.039187 36 H 7.234959 8.256360 9.528699 9.938635 9.113827 37 H 8.326440 9.154162 10.513551 11.135988 10.473255 38 H 10.034357 10.646026 12.028412 12.830118 12.335298 39 H 8.100004 8.171447 9.468248 10.583404 10.535079 40 H 5.844698 6.096465 7.444664 8.443693 8.269355 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263850 45 H 3.443717 4.433327 5.668800 6.124722 5.451711 46 H 3.360044 3.611569 4.716430 5.485160 5.324318 47 H 3.995879 4.610888 5.522435 5.912919 5.448103 48 H 2.664135 3.038781 3.795157 4.214832 3.949807 31 32 33 34 35 31 C 0.000000 32 H 5.715420 0.000000 33 H 2.933262 4.152841 0.000000 34 H 4.416138 5.390223 5.247604 0.000000 35 H 2.804533 7.004067 4.398966 3.488093 0.000000 36 H 7.763935 9.350245 8.015630 5.249460 5.199873 37 H 9.099205 9.417964 9.050782 5.696281 6.829032 38 H 10.984203 10.354118 10.832729 7.057158 8.936679 39 H 9.376442 8.350542 9.752250 4.963199 8.037915 40 H 7.066517 7.169833 7.724149 2.689812 5.584952 41 H 3.358345 5.063935 5.009559 3.154514 4.414016 42 H 3.376745 6.939996 5.224820 6.904381 5.947380 43 H 2.129402 6.930882 3.786195 6.532395 4.530778 44 H 2.972309 5.153516 2.540642 3.533889 2.451026 45 H 4.130951 4.682946 3.704678 2.395974 3.255693 46 H 4.353313 7.438581 6.392968 2.552141 3.054042 47 H 4.500931 8.579364 6.691772 3.836267 2.508404 48 H 3.199536 7.594387 5.775806 3.651974 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263300 0.000000 38 H 4.685997 2.449232 0.000000 39 H 6.304224 4.943564 4.291632 0.000000 40 H 4.769022 4.285873 4.942338 2.465913 0.000000 41 H 8.175455 8.844501 10.137668 7.346917 5.421290 42 H 10.993845 12.213983 13.900774 11.565374 9.465200 43 H 9.610820 11.099760 13.062882 11.484751 9.181693 44 H 5.522396 6.720043 8.685344 7.982362 5.776466 45 H 4.826671 5.504121 7.207102 6.317778 4.271563 46 H 5.799777 6.801712 8.358177 6.287555 3.971200 47 H 5.429617 6.936240 8.818149 7.500407 5.133863 48 H 6.718167 8.072206 9.856823 7.990584 5.625291 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478450 7.181604 6.118475 1.767023 0.000000 46 H 3.371171 6.436797 6.187908 4.651744 4.332311 47 H 4.719870 6.816329 6.074716 4.766474 4.906615 48 H 3.315575 5.103891 4.705192 4.427661 4.777172 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704163 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841658289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443127480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-100285.chk" B after Tr= -0.000005 0.000019 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000006 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2891. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3128 2663. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2891. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1363 9. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000068 0.000005812 0.000002277 2 9 0.000002991 0.000004393 0.000002052 3 9 -0.000002897 -0.000002570 -0.000001338 4 8 -0.000001146 -0.000001417 -0.000000657 5 7 0.000004974 -0.000001236 0.000000050 6 7 0.000004757 -0.000003902 -0.000000986 7 7 0.000007536 -0.000003189 -0.000000371 8 7 -0.000001471 0.000001349 0.000000405 9 7 -0.000003674 -0.000007627 -0.000003382 10 6 0.000006460 -0.000004932 -0.000001157 11 6 0.000006584 -0.000000936 0.000000380 12 6 0.000003275 0.000000601 0.000000613 13 6 0.000000305 0.000000709 0.000000310 14 6 -0.000001180 0.000003305 0.000001136 15 6 -0.000004275 0.000003432 0.000000841 16 6 -0.000000946 0.000003289 0.000001167 17 6 -0.000000177 0.000004242 0.000001643 18 6 -0.000001095 0.000001749 0.000000550 19 6 -0.000003305 -0.000005994 -0.000002773 20 6 -0.000001663 -0.000000176 -0.000000296 21 6 -0.000000874 -0.000000054 -0.000000126 22 6 -0.000001359 -0.000001879 -0.000000879 23 6 -0.000002725 -0.000004051 -0.000001911 24 6 -0.000003512 -0.000004318 -0.000002062 25 6 -0.000002987 -0.000002303 -0.000001250 26 6 0.000000116 0.000000897 0.000000306 27 6 -0.000001394 -0.000000912 -0.000000480 28 6 -0.000001413 -0.000000850 -0.000000513 29 6 -0.000000157 0.000001012 0.000000381 30 6 0.000001357 0.000002766 0.000001280 31 6 0.000001501 0.000002628 0.000001215 32 1 0.000006816 -0.000006929 -0.000001918 33 1 0.000007106 0.000000889 0.000001190 34 1 -0.000001340 -0.000001184 -0.000000627 35 1 -0.000000087 0.000004948 0.000001932 36 1 0.000000160 0.000005076 0.000002011 37 1 0.000000196 0.000001670 0.000000685 38 1 -0.000000751 -0.000001692 -0.000000754 39 1 -0.000004551 -0.000005986 -0.000002863 40 1 -0.000003611 -0.000002587 -0.000001433 41 1 -0.000002401 -0.000002387 -0.000001205 42 1 -0.000000251 0.000001007 0.000000357 43 1 0.000002462 0.000004239 0.000001933 44 1 0.000004202 0.000002411 0.000001416 45 1 0.000003229 0.000000103 0.000000417 46 1 -0.000005244 0.000001811 0.000000093 47 1 -0.000005183 0.000005191 0.000001441 48 1 -0.000004425 0.000003584 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007627 RMS 0.000002881 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 0.000000032 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= 4.09D-12 DEPred=-3.92D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.94833696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 -0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 -0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 -0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 -0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 -0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.962152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103405 6.707355 2 9 0 -1.696999 11.031344 3.033322 3 9 0 2.321676 9.168300 -0.073680 4 8 0 1.177103 8.315077 4.493227 5 7 0 1.079507 11.286944 4.980478 6 7 0 2.365782 11.070335 5.323356 7 7 0 2.157536 13.025844 4.211453 8 7 0 -0.480711 7.326357 6.511798 9 7 0 3.577548 4.015334 12.028169 10 6 0 2.968090 12.140437 4.841978 11 6 0 0.976254 12.449062 4.316293 12 6 0 0.046939 10.313915 5.241100 13 6 0 0.063434 9.133608 4.239869 14 6 0 -1.258356 8.319586 4.396129 15 6 0 -1.263088 7.089969 3.487262 16 6 0 -1.428190 7.895641 5.824560 17 6 0 -2.170589 7.374863 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820987 4.525318 11.312750 20 6 0 0.069020 6.385151 8.712402 21 6 0 -0.209787 6.269729 10.078392 22 6 0 0.686045 5.658902 10.933818 23 6 0 1.889907 5.153189 10.432337 24 6 0 2.181795 5.265564 9.070269 25 6 0 1.276018 5.876137 8.223188 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221568 9.170870 1.995443 28 6 0 1.318247 9.627103 0.694055 29 6 0 0.425103 10.532921 0.153630 30 6 0 -0.603146 11.000370 0.960313 31 6 0 -0.697121 10.542554 2.259209 32 1 0 4.028950 12.289676 4.956896 33 1 0 0.036018 12.825311 3.949085 34 1 0 0.990442 7.853033 5.328554 35 1 0 -2.085188 8.975606 4.125581 36 1 0 -2.727385 7.232320 8.982245 37 1 0 -1.128343 6.670710 10.482280 38 1 0 0.463848 5.576382 11.987638 39 1 0 3.111375 4.873680 8.683865 40 1 0 1.495470 5.957884 7.169245 41 1 0 1.937459 8.463525 2.382126 42 1 0 0.535744 10.864246 -0.867925 43 1 0 -1.327370 11.713822 0.596299 44 1 0 -0.907523 10.831618 5.209938 45 1 0 0.199418 9.921293 6.243553 46 1 0 -0.412947 6.452163 3.721825 47 1 0 -2.178844 6.518881 3.627760 48 1 0 -1.198190 7.387808 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850262 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382838 3.400843 5.619266 3.013126 0.000000 6 N 6.202819 4.663900 5.722559 3.113441 1.348698 7 N 7.487714 4.497051 5.768012 4.819956 2.185708 8 N 2.551088 5.225522 7.390172 2.792944 4.523878 9 N 9.328286 12.567916 13.213063 9.001404 10.430075 10 C 7.365009 5.124878 5.780584 4.238236 2.077108 11 C 6.296677 3.286673 5.643175 4.142641 1.342506 12 C 3.966937 2.903499 5.893535 2.414941 1.442534 13 C 3.993459 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789312 2.437397 3.822601 15 C 3.752914 3.991088 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955660 4.301391 17 C 1.711817 6.243977 9.474006 4.990199 5.952140 18 C 2.538354 6.275259 8.760107 4.096683 5.467546 19 C 8.171469 11.458163 12.306803 7.973112 9.426028 20 C 3.975386 7.547045 9.487656 4.770105 6.243069 21 C 4.688071 8.632369 10.857007 6.107453 7.267974 22 C 6.059508 9.846820 11.668598 6.984097 8.201947 23 C 6.748947 10.107622 11.255396 6.765992 8.246361 24 C 6.284006 9.205107 9.942974 5.590907 7.361959 25 C 4.971932 7.896182 8.987200 4.457670 6.311150 26 C 5.204325 2.363643 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640698 3.661746 28 C 7.503184 4.066421 1.344167 4.021821 4.602770 29 C 7.741323 3.611699 2.347519 4.931170 4.929022 30 C 6.834384 2.344107 3.602805 4.781377 4.367513 31 C 5.531727 1.355701 4.055130 3.669497 3.334041 32 H 8.284725 6.170091 6.161531 4.913803 3.115324 33 H 6.208097 2.657120 5.897508 4.684055 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452656 35 H 2.845102 2.360038 6.090269 3.348731 4.011038 36 H 2.442263 7.133300 10.547551 6.047203 6.851755 37 H 4.410328 8.650172 11.382833 6.624785 7.513591 38 H 6.752839 10.705402 12.721195 8.010953 9.060345 39 H 7.106809 9.641883 9.785805 5.757261 7.679421 40 H 4.915328 7.282700 7.965510 3.580333 5.776037 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498088 2.587781 5.970893 5.888817 43 H 7.270609 2.557633 4.499343 5.745425 5.019593 44 H 3.696770 2.323966 6.411784 3.345492 2.051405 45 H 3.625318 3.890269 6.706595 2.568937 2.057891 46 H 4.223604 4.805385 5.409383 2.567833 5.214090 47 H 3.538161 4.576883 6.401153 3.903554 5.931368 48 H 4.648456 3.724713 4.678648 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851009 6.688504 0.000000 9 N 9.807953 12.012775 7.606753 0.000000 10 C 1.318946 1.355915 6.152877 10.864165 0.000000 11 C 2.201330 1.318749 5.760650 11.720390 2.083028 12 C 2.440485 3.587388 3.289163 9.909673 3.468228 13 C 3.197759 4.419906 2.953627 9.960088 4.223811 14 C 4.643354 5.818186 2.463187 10.008026 5.714939 15 C 5.690628 6.889103 3.133020 10.287479 6.726467 16 C 4.972335 6.463632 1.301575 8.865605 6.189592 17 C 6.464739 8.097764 2.300819 7.744352 7.717050 18 C 5.742080 7.617912 1.376355 6.843681 7.046259 19 C 8.883541 11.096284 6.464996 1.159436 9.994127 20 C 6.221873 8.289707 2.455755 5.377742 7.517187 21 C 7.231165 9.255824 3.729673 4.819526 8.484347 22 C 7.973858 10.081037 4.867853 3.501386 9.183057 23 C 7.832034 10.037416 5.070810 2.586411 9.013114 24 C 6.911481 9.155907 4.228662 3.501482 8.109290 25 C 6.047835 8.245569 2.849226 4.820530 7.316908 26 C 3.619704 4.165591 4.409662 11.309556 4.257377 27 C 3.999024 4.543959 5.166957 11.523272 4.468940 28 C 4.960915 4.962654 6.509671 12.847511 5.122899 29 C 5.548073 5.067733 7.178359 13.907606 5.570592 30 C 5.277837 4.721634 6.658253 13.739227 5.396369 31 C 4.364507 4.257588 5.336222 12.502399 4.760010 32 H 2.094568 2.144718 6.883989 10.893641 1.077452 33 H 3.224338 2.147066 6.088760 12.467145 3.140598 34 H 3.498945 5.419225 1.960036 8.142843 4.746544 35 H 5.062972 5.866218 3.314875 10.914292 6.005414 36 H 7.352427 8.954766 3.340584 7.705766 8.583115 37 H 7.627589 9.513569 4.076031 5.620160 8.860682 38 H 8.843841 10.901014 5.825756 3.483337 10.020903 39 H 7.088544 9.347194 4.861746 3.484027 8.221093 40 H 5.504716 7.690443 2.492036 5.631846 6.768215 41 H 3.953447 4.920328 4.918829 10.748136 4.542329 42 H 6.459371 5.753503 8.246826 14.915408 6.336242 43 H 6.033118 5.189925 7.413488 14.629169 6.054649 44 H 3.283957 3.899512 3.763491 10.633243 4.107162 45 H 2.619197 4.195461 2.695965 8.930504 3.815043 46 H 5.622610 7.075337 2.924509 9.531922 6.711379 47 H 6.651647 7.841267 3.442869 10.486690 7.717976 48 H 5.879066 6.795460 4.132723 11.228099 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054009 4.644585 4.772101 3.903873 4.682836 18 C 6.703059 4.263562 4.238172 3.656466 4.325930 19 C 10.730292 8.835617 8.880659 8.881281 9.192137 20 C 7.544525 5.242673 5.249534 4.912655 5.438141 21 C 8.531860 6.310368 6.508826 6.131030 6.724971 22 C 9.485891 7.381372 7.567707 7.321292 7.829322 23 C 9.564022 7.548415 7.584617 7.508225 7.869344 24 C 8.698061 6.686254 6.540794 6.558145 6.809232 25 C 7.652257 5.486106 5.286616 5.199988 5.509033 26 C 3.290238 2.527700 1.516850 2.516212 3.004204 27 C 4.024061 3.636014 2.525888 3.554997 3.567799 28 C 4.604457 4.771117 3.793533 4.696151 4.571908 29 C 4.615531 5.106204 4.334308 5.072641 5.081044 30 C 3.981936 4.383944 3.832050 4.406896 4.702364 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824275 3.703238 4.709225 5.898737 34 H 4.706204 2.637003 1.919493 2.478745 3.008492 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918488 5.584736 5.821830 4.936867 5.688521 37 H 8.708506 6.490316 6.815710 6.306895 7.008867 38 H 10.312411 8.254320 8.534759 8.253615 8.805092 39 H 9.001157 7.130186 6.869209 7.025204 7.145106 40 H 7.109452 4.979055 4.551615 4.566330 4.737960 41 H 4.533147 3.895092 2.722534 3.780233 3.653968 42 H 5.438916 6.153209 5.413662 6.115910 6.037269 43 H 4.436848 5.042087 4.676263 5.095519 5.453606 44 H 2.638814 1.086271 2.183353 2.663770 4.134487 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818623 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586481 2.530786 1.466015 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964688 4.392282 3.763892 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257514 6.734457 27 C 4.827999 7.187681 6.529847 10.533352 7.362482 28 C 6.071488 8.466742 7.874491 11.876158 8.738691 29 C 6.522990 8.911741 8.507680 12.897965 9.517530 30 C 5.829317 8.135360 7.910535 12.681638 9.046930 31 C 4.500261 6.782293 6.560240 11.425884 7.714576 32 H 7.059800 8.502737 7.734127 10.106499 8.040416 33 H 5.473843 7.181843 7.017162 11.439820 8.010364 34 H 2.469336 4.213062 3.202406 7.087678 3.801858 35 H 2.117664 4.260009 4.326820 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718317 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102209 6.268094 9.800313 6.919762 42 H 7.580172 9.971503 9.579681 13.920244 10.585972 43 H 6.474828 8.685094 8.601756 13.554549 9.808964 44 H 3.044473 4.662471 4.599491 9.534963 5.743863 45 H 2.632097 3.930167 3.455483 7.854040 4.314687 46 H 2.745149 4.782141 4.140271 8.473087 5.014244 47 H 2.699052 4.526401 4.395802 9.382520 5.560968 48 H 3.427902 5.713554 5.374892 10.150497 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015434 9.053640 8.998998 7.884244 6.673713 27 C 8.706289 9.618486 9.368544 8.137974 7.045782 28 C 10.083285 10.999957 10.732047 9.483127 8.411859 29 C 10.820295 11.833706 11.693544 10.504164 9.355611 30 C 10.279740 11.387014 11.407194 10.315778 9.085063 31 C 8.923797 10.050476 10.126105 9.084345 7.825457 32 H 8.968633 9.532355 9.245832 8.346854 7.705893 33 H 8.977999 10.028282 10.214250 9.379800 8.252064 34 H 5.148627 6.027093 5.843526 4.702632 3.516899 35 H 6.802562 8.064264 8.377793 7.511424 6.139608 36 H 2.909711 4.235067 5.267347 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704394 7.417406 6.422623 42 H 11.894842 12.899587 12.733650 11.524861 10.396036 43 H 10.990779 12.148259 12.253180 11.211710 9.951162 44 H 6.708167 7.877770 8.206316 7.444931 6.197122 45 H 5.311060 6.356365 6.567990 5.796202 4.630477 46 H 6.362429 7.338249 7.212589 6.061894 4.842177 47 H 6.749068 7.894659 8.045006 7.085681 5.785079 48 H 7.780553 8.868225 8.852719 7.736811 6.467269 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137102 5.136005 5.710431 6.256617 6.252303 33 H 3.395679 4.310126 4.740028 4.451058 3.559733 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234970 8.256368 9.528705 9.938641 9.113835 37 H 8.326471 9.154195 10.513582 11.136017 10.473282 38 H 10.034378 10.646053 12.028439 12.830141 12.335315 39 H 8.099971 8.171425 9.468231 10.583381 10.535048 40 H 5.844660 6.096436 7.444640 8.443666 8.269322 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360040 3.611565 4.716425 5.485155 5.324312 47 H 3.995879 4.610890 5.522438 5.912921 5.448104 48 H 2.664137 3.038786 3.795161 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715391 0.000000 33 H 2.933284 4.152841 0.000000 34 H 4.416138 5.390219 5.247609 0.000000 35 H 2.804533 7.004058 4.398965 3.488096 0.000000 36 H 7.763945 9.350313 8.015650 5.249474 5.199870 37 H 9.099233 9.418085 9.050828 5.696317 6.829035 38 H 10.984218 10.354207 10.832744 7.057183 8.936680 39 H 9.376405 8.350403 9.752147 4.963165 8.037910 40 H 7.066478 7.169700 7.724051 2.689756 5.584948 41 H 3.358345 5.063912 5.009592 3.154517 4.414017 42 H 3.376744 6.939948 5.224853 6.904383 5.947381 43 H 2.129402 6.930842 3.786213 6.532395 4.530778 44 H 2.972311 5.153517 2.540636 3.533880 2.451022 45 H 4.130950 4.682952 3.704672 2.395964 3.255696 46 H 4.353309 7.438576 6.392982 2.552159 3.054041 47 H 4.500931 8.579358 6.691780 3.836279 2.508405 48 H 3.199534 7.594375 5.775822 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844536 10.137701 7.346902 5.421263 42 H 10.993850 12.214012 13.900797 11.565355 9.465176 43 H 9.610827 11.099784 13.062895 11.484717 9.181659 44 H 5.522422 6.720082 8.685354 7.982276 5.776378 45 H 4.826717 5.504185 7.207128 6.317674 4.271448 46 H 5.799766 6.801713 8.358195 6.287630 3.971281 47 H 5.429586 6.936213 8.818145 7.500486 5.133948 48 H 6.718151 8.072203 9.856835 7.990643 5.625348 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371169 6.436792 6.187902 4.651743 4.332316 47 H 4.719873 6.816331 6.074716 4.766471 4.906620 48 H 3.315582 5.103892 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842523316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443992500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000008 -0.000020 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3092 1660. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000127 0.000005885 0.000002325 2 9 0.000002928 0.000004466 0.000002076 3 9 -0.000002948 -0.000002548 -0.000001306 4 8 -0.000001225 -0.000001412 -0.000000655 5 7 0.000004870 -0.000001479 -0.000000022 6 7 0.000004752 -0.000003737 -0.000000841 7 7 0.000007655 -0.000003233 -0.000000470 8 7 -0.000001477 0.000001281 0.000000392 9 7 -0.000003703 -0.000007638 -0.000003410 10 6 0.000006418 -0.000004915 -0.000001163 11 6 0.000006692 -0.000000819 0.000000482 12 6 0.000003204 0.000000572 0.000000610 13 6 0.000000391 0.000000823 0.000000428 14 6 -0.000001196 0.000003135 0.000001134 15 6 -0.000004169 0.000003519 0.000000887 16 6 -0.000000934 0.000003344 0.000001206 17 6 -0.000000227 0.000004256 0.000001676 18 6 -0.000001149 0.000001783 0.000000437 19 6 -0.000003286 -0.000005986 -0.000002759 20 6 -0.000001657 -0.000000206 -0.000000230 21 6 -0.000000844 0.000000026 -0.000000060 22 6 -0.000001342 -0.000001866 -0.000000900 23 6 -0.000002732 -0.000004050 -0.000001882 24 6 -0.000003561 -0.000004309 -0.000002109 25 6 -0.000002912 -0.000002457 -0.000001274 26 6 0.000000142 0.000000796 0.000000354 27 6 -0.000001312 -0.000000941 -0.000000578 28 6 -0.000001430 -0.000000838 -0.000000535 29 6 -0.000000115 0.000000989 0.000000399 30 6 0.000001386 0.000002777 0.000001180 31 6 0.000001468 0.000002640 0.000001170 32 1 0.000006796 -0.000006927 -0.000001938 33 1 0.000007035 0.000000866 0.000001142 34 1 -0.000001408 -0.000001168 -0.000000687 35 1 -0.000000121 0.000004926 0.000001890 36 1 0.000000169 0.000005044 0.000002003 37 1 0.000000211 0.000001718 0.000000683 38 1 -0.000000750 -0.000001665 -0.000000747 39 1 -0.000004560 -0.000006011 -0.000002869 40 1 -0.000003632 -0.000002598 -0.000001417 41 1 -0.000002419 -0.000002365 -0.000001198 42 1 -0.000000254 0.000000998 0.000000375 43 1 0.000002444 0.000004235 0.000001941 44 1 0.000004252 0.000002413 0.000001449 45 1 0.000003262 0.000000089 0.000000392 46 1 -0.000005249 0.000001810 0.000000100 47 1 -0.000005187 0.000005194 0.000001439 48 1 -0.000004406 0.000003576 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007655 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000036 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= 9.09D-12 DEPred=-2.96D-11 R=-3.07D-01 Trust test=-3.07D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.03549872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 -0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 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 0.000035 0.000004 NO Predicted change in Energy=-1.469981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103437 6.707367 2 9 0 -1.697010 11.031331 3.033305 3 9 0 2.321696 9.168303 -0.073667 4 8 0 1.177108 8.315096 4.493241 5 7 0 1.079487 11.286961 4.980481 6 7 0 2.365757 11.070369 5.323385 7 7 0 2.157513 13.025861 4.211451 8 7 0 -0.480709 7.326352 6.511796 9 7 0 3.577536 4.015282 12.028148 10 6 0 2.968064 12.140470 4.842003 11 6 0 0.976234 12.449070 4.316279 12 6 0 0.046923 10.313927 5.241098 13 6 0 0.063433 9.133616 4.239871 14 6 0 -1.258350 8.319583 4.396129 15 6 0 -1.263067 7.089961 3.487268 16 6 0 -1.428186 7.895645 5.824562 17 6 0 -2.170574 7.374894 8.072492 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820979 4.525278 11.312733 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209759 6.269769 10.078399 22 6 0 0.686069 5.658929 10.933821 23 6 0 1.889903 5.153163 10.432326 24 6 0 2.181767 5.265498 9.070249 25 6 0 1.275994 5.876084 8.223173 26 6 0 0.193143 9.629454 2.812232 27 6 0 1.221579 9.170876 1.995451 28 6 0 1.318260 9.627102 0.694061 29 6 0 0.425111 10.532909 0.153626 30 6 0 -0.603146 11.000353 0.960302 31 6 0 -0.697123 10.542544 2.259199 32 1 0 4.028920 12.289721 4.956937 33 1 0 0.036001 12.825304 3.949049 34 1 0 0.990444 7.853047 5.328564 35 1 0 -2.085186 8.975594 4.125574 36 1 0 -2.727366 7.232363 8.982262 37 1 0 -1.128293 6.670792 10.482296 38 1 0 0.463891 5.576440 11.987647 39 1 0 3.111326 4.873573 8.683835 40 1 0 1.495427 5.957801 7.169224 41 1 0 1.937474 8.463539 2.382142 42 1 0 0.535754 10.864229 -0.867930 43 1 0 -1.327375 11.713797 0.596280 44 1 0 -0.907543 10.831623 5.209926 45 1 0 0.199397 9.921310 6.243553 46 1 0 -0.412922 6.452164 3.721840 47 1 0 -2.178818 6.518866 3.627765 48 1 0 -1.198165 7.387795 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850251 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784839 0.000000 5 N 5.382806 3.400848 5.619271 3.013124 0.000000 6 N 6.202783 4.663911 5.722584 3.113447 1.348698 7 N 7.487683 4.497057 5.768011 4.819949 2.185708 8 N 2.551088 5.225530 7.390168 2.792945 4.523888 9 N 9.328285 12.567934 13.213049 9.001404 10.430109 10 C 7.364974 5.124889 5.780603 4.238236 2.077108 11 C 6.296649 3.286675 5.643166 4.142633 1.342506 12 C 3.966908 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789312 2.437398 3.822601 15 C 3.752932 3.991088 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955658 4.301386 17 C 1.711817 6.243973 9.474002 4.990190 5.952117 18 C 2.538353 6.275262 8.760101 4.096678 5.467542 19 C 8.171468 11.458180 12.306790 7.973112 9.426059 20 C 3.975386 7.547053 9.487649 4.770101 6.243078 21 C 4.688072 8.632366 10.856990 6.107435 7.267954 22 C 6.059509 9.846823 11.668580 6.984083 8.201938 23 C 6.748946 10.107636 11.255384 6.765991 8.246385 24 C 6.284004 9.205131 9.942971 5.590921 7.362014 25 C 4.971929 7.896205 8.987200 4.457685 6.311202 26 C 5.204317 2.363644 3.615496 2.349790 2.869537 27 C 6.352250 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602776 29 C 7.741320 3.611699 2.347519 4.931171 4.929029 30 C 6.834379 2.344107 3.602805 4.781377 4.367521 31 C 5.531719 1.355701 4.055129 3.669497 3.334047 32 H 8.284688 6.170103 6.161561 4.913806 3.115324 33 H 6.208074 2.657113 5.897482 4.684041 2.125844 34 H 4.137656 4.753115 5.717187 0.972676 3.452659 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133294 10.547547 6.047193 6.851726 37 H 4.410330 8.650157 11.382809 6.624757 7.513540 38 H 6.752841 10.705399 12.721172 8.010932 9.060319 39 H 7.106807 9.641917 9.785809 5.757287 7.679502 40 H 4.915324 7.282732 7.965520 3.580371 5.776119 41 H 6.501102 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888824 43 H 7.270603 2.557632 4.499343 5.745425 5.019600 44 H 3.696741 2.323967 6.411784 3.345492 2.051406 45 H 3.625281 3.890269 6.706597 2.568937 2.057890 46 H 4.223620 4.805386 5.409383 2.567834 5.214089 47 H 3.538190 4.576884 6.401152 3.903554 5.931368 48 H 4.648473 3.724713 4.678646 3.272333 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688513 0.000000 9 N 9.807982 12.012816 7.606751 0.000000 10 C 1.318946 1.355915 6.152884 10.864199 0.000000 11 C 2.201330 1.318749 5.760661 11.720430 2.083028 12 C 2.440485 3.587388 3.289176 9.909702 3.468227 13 C 3.197766 4.419904 2.953631 9.960095 4.223815 14 C 4.643359 5.818185 2.463185 10.008022 5.714941 15 C 5.690636 6.889101 3.133007 10.287454 6.726471 16 C 4.972329 6.463628 1.301575 8.865604 6.189586 17 C 6.464706 8.097740 2.300820 7.744351 7.717018 18 C 5.742068 7.617909 1.376355 6.843681 7.046249 19 C 8.883566 11.096320 6.464994 1.159436 9.994155 20 C 6.221873 8.289716 2.455755 5.377741 7.517189 21 C 7.231128 9.255801 3.729670 4.819526 8.484312 22 C 7.973834 10.081026 4.867851 3.501386 9.183035 23 C 7.832053 10.037444 5.070809 2.586411 9.013135 24 C 6.911539 9.155968 4.228662 3.501481 8.109351 25 C 6.047889 8.245624 2.849227 4.820530 7.316963 26 C 3.619721 4.165591 4.409663 11.309560 4.257389 27 C 3.999046 4.543957 5.166955 11.523267 4.468955 28 C 4.960939 4.962655 6.509669 12.847504 5.122919 29 C 5.548096 5.067738 7.178359 13.907606 5.570613 30 C 5.277858 4.721641 6.658256 13.739233 5.396389 31 C 4.364524 4.257593 5.336226 12.502408 4.760025 32 H 2.094568 2.144718 6.883994 10.893673 1.077452 33 H 3.224338 2.147066 6.088771 12.467188 3.140598 34 H 3.498954 5.419225 1.960035 8.142844 4.746548 35 H 5.062976 5.866220 3.314876 10.914293 6.005418 36 H 7.352386 8.954736 3.340584 7.705764 8.583076 37 H 7.627518 9.513513 4.076027 5.620161 8.860611 38 H 8.843797 10.900984 5.825753 3.483337 10.020858 39 H 7.088637 9.347287 4.861747 3.484027 8.221192 40 H 5.504812 7.690530 2.492039 5.631846 6.768310 41 H 3.953466 4.920322 4.918826 10.748126 4.542340 42 H 6.459395 5.753509 8.246825 14.915406 6.336265 43 H 6.033137 5.189934 7.413492 14.629179 6.054668 44 H 3.283956 3.899513 3.763506 10.633277 4.107162 45 H 2.619191 4.195461 2.695980 8.930539 3.815040 46 H 5.622617 7.075334 2.924492 9.531888 6.711383 47 H 6.651652 7.841266 3.442855 10.486657 7.717979 48 H 5.879076 6.795459 4.132712 11.228072 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439662 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867007 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892139 2.503746 1.499663 2.477768 17 C 7.053991 4.644566 4.772093 3.903874 4.682844 18 C 6.703059 4.263562 4.238170 3.656465 4.325925 19 C 10.730328 8.835644 8.880665 8.881277 9.192112 20 C 7.544538 5.242683 5.249536 4.912653 5.438129 21 C 8.531845 6.310356 6.508814 6.131026 6.724967 22 C 9.485888 7.381369 7.567700 7.321288 7.829312 23 C 9.564051 7.548438 7.584622 7.508221 7.869322 24 C 8.698118 6.686299 6.540812 6.558143 6.809201 25 C 7.652309 5.486150 5.286635 5.199986 5.509004 26 C 3.290232 2.527701 1.516850 2.516212 3.004204 27 C 4.024052 3.636015 2.525889 3.554997 3.567799 28 C 4.604449 4.771119 3.793533 4.696151 4.571908 29 C 4.615527 5.106206 4.334308 5.072641 5.081043 30 C 3.981935 4.383946 3.832051 4.406896 4.702363 31 C 3.265967 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703227 4.709219 5.898726 34 H 4.706203 2.637008 1.919494 2.478742 3.008484 35 H 4.633971 2.753437 2.157452 1.089591 2.153817 36 H 7.918465 5.584714 5.821820 4.936868 5.688533 37 H 8.708461 6.490280 6.815687 6.306890 7.008872 38 H 10.312391 8.254306 8.534746 8.253610 8.805087 39 H 9.001240 7.130249 6.869237 7.025202 7.145067 40 H 7.109531 4.979124 4.551650 4.566329 4.737919 41 H 4.533136 3.895093 2.722534 3.780233 3.653968 42 H 5.438912 6.153211 5.413663 6.115910 6.037268 43 H 4.436849 5.042089 4.676264 5.095519 5.453605 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686070 3.498469 2.163384 1.088343 48 H 5.818618 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187675 6.529843 10.533348 7.362478 28 C 6.071487 8.466738 7.874487 11.876152 8.738686 29 C 6.522989 8.911737 8.507678 12.897964 9.517528 30 C 5.829317 8.135357 7.910534 12.681643 9.046931 31 C 4.500261 6.782288 6.560240 11.425892 7.714579 32 H 7.059794 8.502702 7.734114 10.106525 8.040414 33 H 5.473841 7.181832 7.017167 11.439859 8.010381 34 H 2.469331 4.213052 3.202400 7.087679 3.801854 35 H 2.117665 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847724 7.102203 6.268088 9.800303 6.919754 42 H 7.580172 9.971500 9.579679 13.920241 10.585969 43 H 6.474828 8.685091 8.601757 13.554557 9.808968 44 H 3.044473 4.662456 4.599495 9.534994 5.743878 45 H 2.632090 3.930142 3.455482 7.854072 4.314700 46 H 2.745148 4.782148 4.140263 8.473055 5.014227 47 H 2.699054 4.526417 4.395799 9.382490 5.560954 48 H 3.427902 5.713562 5.374887 10.150472 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884258 6.673727 27 C 8.706274 9.618472 9.368539 8.137980 7.045789 28 C 10.083270 10.999943 10.732041 9.483131 8.411864 29 C 10.820284 11.833696 11.693543 10.504172 9.355619 30 C 10.279732 11.387009 11.407198 10.315792 9.085076 31 C 8.923790 10.050472 10.126111 9.084362 7.825473 32 H 8.968590 9.532324 9.245850 8.346917 7.705949 33 H 8.977994 10.028287 10.214283 9.379854 8.252114 34 H 5.148611 6.027081 5.843525 4.702645 3.516914 35 H 6.802562 8.064264 8.377794 7.511426 6.139611 36 H 2.909716 4.235069 5.267345 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086422 8.704385 7.417407 6.422626 42 H 11.894830 12.899576 12.733647 11.524867 10.396043 43 H 10.990774 12.148257 12.253187 11.211726 9.951177 44 H 6.708163 7.877774 8.206343 7.444977 6.197165 45 H 5.311046 6.356363 6.568018 5.796257 4.630531 46 H 6.362420 7.338233 7.212560 6.061854 4.842138 47 H 6.749069 7.894652 8.044979 7.085639 5.785039 48 H 7.780548 8.868214 8.852696 7.736781 6.467241 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136026 5.710458 6.256646 6.252328 33 H 3.395660 4.310103 4.740004 4.451035 3.559714 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234963 8.256363 9.528701 9.938638 9.113830 37 H 8.326450 9.154172 10.513560 11.135997 10.473264 38 H 10.034364 10.646034 12.028420 12.830125 12.335304 39 H 8.099995 8.171440 9.468242 10.583397 10.535070 40 H 5.844686 6.096456 7.444656 8.443684 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443717 4.433326 5.668799 6.124721 5.451711 46 H 3.360040 3.611566 4.716425 5.485155 5.324313 47 H 3.995879 4.610890 5.522437 5.912920 5.448103 48 H 2.664136 3.038785 3.795160 4.214831 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715409 0.000000 33 H 2.933267 4.152841 0.000000 34 H 4.416138 5.390225 5.247605 0.000000 35 H 2.804533 7.004063 4.398961 3.488093 0.000000 36 H 7.763940 9.350268 8.015636 5.249463 5.199872 37 H 9.099214 9.418005 9.050796 5.696291 6.829032 38 H 10.984208 10.354152 10.832736 7.057165 8.936679 39 H 9.376431 8.350509 9.752222 4.963190 8.037914 40 H 7.066505 7.169799 7.724121 2.689795 5.584951 41 H 3.358345 5.063929 5.009569 3.154516 4.414017 42 H 3.376745 6.939979 5.224830 6.904382 5.947381 43 H 2.129402 6.930867 3.786199 6.532395 4.530778 44 H 2.972311 5.153516 2.540640 3.533885 2.451021 45 H 4.130951 4.682948 3.704676 2.395970 3.255692 46 H 4.353309 7.438582 6.392970 2.552150 3.054041 47 H 4.500931 8.579364 6.691771 3.836272 2.508405 48 H 3.199533 7.594386 5.775808 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844511 10.137678 7.346912 5.421281 42 H 10.993847 12.213992 13.900781 11.565368 9.465192 43 H 9.610823 11.099769 13.062887 11.484741 9.181683 44 H 5.522404 6.720054 8.685348 7.982337 5.776439 45 H 4.826687 5.504142 7.207112 6.317749 4.271530 46 H 5.799776 6.801715 8.358185 6.287580 3.971227 47 H 5.429606 6.936231 8.818147 7.500431 5.133888 48 H 6.718162 8.072205 9.856828 7.990605 5.625311 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246960 4.715954 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371170 6.436792 6.187903 4.651743 4.332314 47 H 4.719872 6.816330 6.074715 4.766471 4.906616 48 H 3.315581 5.103891 4.705188 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6840945073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442414270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000005 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2940 2488. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2811 1483. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000150 0.000005892 0.000002319 2 9 0.000002988 0.000004368 0.000002061 3 9 -0.000002863 -0.000002591 -0.000001366 4 8 -0.000001051 -0.000001370 -0.000000707 5 7 0.000004962 -0.000001223 0.000000130 6 7 0.000004723 -0.000003875 -0.000001075 7 7 0.000007682 -0.000003178 -0.000000279 8 7 -0.000001521 0.000001357 0.000000295 9 7 -0.000003721 -0.000007583 -0.000003429 10 6 0.000006455 -0.000004883 -0.000001164 11 6 0.000006581 -0.000001082 0.000000308 12 6 0.000003279 0.000000622 0.000000600 13 6 0.000000187 0.000000730 0.000000272 14 6 -0.000001208 0.000003315 0.000001146 15 6 -0.000004234 0.000003499 0.000000903 16 6 -0.000000918 0.000003245 0.000001161 17 6 -0.000000329 0.000004184 0.000001576 18 6 -0.000001056 0.000001821 0.000000624 19 6 -0.000003201 -0.000006078 -0.000002670 20 6 -0.000001641 -0.000000222 -0.000000253 21 6 -0.000000889 0.000000029 -0.000000097 22 6 -0.000001410 -0.000001880 -0.000000891 23 6 -0.000002700 -0.000004059 -0.000001914 24 6 -0.000003486 -0.000004306 -0.000002079 25 6 -0.000003004 -0.000002370 -0.000001306 26 6 0.000000143 0.000000869 0.000000353 27 6 -0.000001353 -0.000000939 -0.000000497 28 6 -0.000001450 -0.000000845 -0.000000428 29 6 -0.000000135 0.000001001 0.000000343 30 6 0.000001350 0.000002782 0.000001268 31 6 0.000001436 0.000002712 0.000001241 32 1 0.000006806 -0.000006927 -0.000001931 33 1 0.000007069 0.000000927 0.000001176 34 1 -0.000001354 -0.000001266 -0.000000587 35 1 -0.000000136 0.000004903 0.000001907 36 1 0.000000166 0.000005072 0.000001997 37 1 0.000000217 0.000001661 0.000000683 38 1 -0.000000759 -0.000001687 -0.000000726 39 1 -0.000004545 -0.000005984 -0.000002868 40 1 -0.000003606 -0.000002570 -0.000001433 41 1 -0.000002411 -0.000002384 -0.000001216 42 1 -0.000000255 0.000001008 0.000000349 43 1 0.000002463 0.000004229 0.000001943 44 1 0.000004165 0.000002437 0.000001412 45 1 0.000003240 0.000000078 0.000000423 46 1 -0.000005226 0.000001793 0.000000106 47 1 -0.000005184 0.000005183 0.000001428 48 1 -0.000004418 0.000003585 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007682 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000033 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= -3.64D-11 DEPred=-1.47D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.92791655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 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A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24526 0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 -0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79844 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75155 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70919 0.00000 0.00000 0.00001 0.00001 1.70920 D18 -0.42943 0.00000 0.00000 0.00001 0.00001 -0.42942 D19 -2.47632 -0.00000 0.00000 0.00001 0.00001 -2.47631 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13419 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D30 1.25082 -0.00000 0.00000 0.00000 0.00000 1.25082 D31 -2.92126 -0.00000 0.00000 0.00000 0.00000 -2.92126 D32 -0.80998 -0.00000 0.00000 0.00000 0.00000 -0.80998 D33 -2.92477 -0.00000 0.00000 0.00000 0.00000 -2.92477 D34 -0.81366 -0.00000 0.00000 0.00000 0.00000 -0.81366 D35 1.29762 0.00000 0.00000 0.00000 0.00000 1.29762 D36 -0.84095 -0.00000 0.00000 0.00000 0.00000 -0.84095 D37 1.27016 0.00000 0.00000 0.00000 0.00000 1.27016 D38 -2.90175 0.00000 0.00000 0.00000 0.00000 -2.90174 D39 -0.98112 0.00000 0.00000 0.00000 0.00000 -0.98112 D40 1.14379 -0.00000 0.00000 0.00000 0.00000 1.14380 D41 -3.07619 0.00000 0.00000 0.00000 0.00000 -3.07619 D42 -3.08343 0.00000 0.00000 -0.00000 -0.00000 -3.08343 D43 -0.95851 0.00000 0.00000 -0.00000 -0.00000 -0.95851 D44 1.10469 0.00000 0.00000 -0.00000 -0.00000 1.10469 D45 1.07339 0.00000 0.00000 -0.00000 -0.00000 1.07339 D46 -3.08488 -0.00000 0.00000 0.00000 0.00000 -3.08488 D47 -1.02168 0.00000 0.00000 0.00000 0.00000 -1.02168 D48 0.08583 0.00000 0.00000 -0.00000 -0.00000 0.08583 D49 -3.06251 0.00000 0.00000 0.00000 0.00000 -3.06251 D50 2.17425 -0.00000 0.00000 -0.00000 -0.00000 2.17425 D51 -0.97409 -0.00000 0.00000 0.00000 0.00000 -0.97409 D52 -2.00592 0.00000 0.00000 0.00000 0.00000 -2.00592 D53 1.12893 0.00000 0.00000 0.00000 0.00000 1.12893 D54 1.02075 -0.00000 0.00000 -0.00000 -0.00000 1.02075 D55 3.11477 -0.00000 0.00000 -0.00000 -0.00000 3.11477 D56 -1.07336 -0.00000 0.00000 -0.00000 -0.00000 -1.07336 D57 -1.10439 -0.00000 0.00000 -0.00000 -0.00000 -1.10439 D58 0.98964 -0.00000 0.00000 -0.00000 -0.00000 0.98964 D59 3.08469 -0.00000 0.00000 -0.00000 -0.00000 3.08468 D60 3.09676 0.00000 0.00000 -0.00000 -0.00000 3.09676 D61 -1.09240 0.00000 0.00000 -0.00000 -0.00000 -1.09240 D62 1.00265 0.00000 0.00000 -0.00000 -0.00000 1.00265 D63 2.30008 0.00000 0.00000 0.00003 0.00003 2.30011 D64 -0.85165 0.00000 0.00000 0.00002 0.00002 -0.85163 D65 -1.84283 0.00000 0.00000 0.00003 0.00003 -1.84280 D66 1.28862 0.00000 0.00000 0.00002 0.00002 1.28865 D67 0.24792 0.00000 0.00000 0.00003 0.00003 0.24795 D68 -2.90381 0.00000 0.00000 0.00002 0.00002 -2.90379 D69 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D71 3.11482 0.00000 0.00000 0.00000 0.00000 3.11482 D72 -0.01882 0.00000 0.00000 0.00000 0.00000 -0.01882 D73 2.95087 0.00000 0.00000 0.00003 0.00003 2.95090 D74 -0.18951 0.00000 0.00000 0.00003 0.00003 -0.18948 D75 -0.19907 0.00000 0.00000 0.00003 0.00003 -0.19904 D76 2.94374 0.00000 0.00000 0.00003 0.00003 2.94377 D77 3.13799 0.00000 0.00000 0.00000 0.00000 3.13800 D78 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D79 -0.00480 -0.00000 0.00000 0.00000 0.00000 -0.00480 D80 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D81 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D82 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D83 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D84 3.13676 0.00000 0.00000 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-0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.527678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902694 8.103405 6.707355 2 9 0 -1.696999 11.031345 3.033322 3 9 0 2.321675 9.168299 -0.073681 4 8 0 1.177102 8.315077 4.493227 5 7 0 1.079508 11.286944 4.980478 6 7 0 2.365782 11.070335 5.323356 7 7 0 2.157537 13.025844 4.211453 8 7 0 -0.480711 7.326357 6.511798 9 7 0 3.577548 4.015334 12.028169 10 6 0 2.968091 12.140436 4.841978 11 6 0 0.976254 12.449062 4.316293 12 6 0 0.046939 10.313916 5.241100 13 6 0 0.063433 9.133609 4.239869 14 6 0 -1.258356 8.319587 4.396129 15 6 0 -1.263088 7.089969 3.487262 16 6 0 -1.428190 7.895641 5.824561 17 6 0 -2.170589 7.374862 8.072480 18 6 0 -0.877310 7.027773 7.795507 19 6 0 2.820988 4.525318 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209788 6.269727 10.078392 22 6 0 0.686044 5.658900 10.933818 23 6 0 1.889907 5.153189 10.432337 24 6 0 2.181796 5.265566 9.070270 25 6 0 1.276019 5.876138 8.223188 26 6 0 0.193140 9.629452 2.812231 27 6 0 1.221568 9.170869 1.995442 28 6 0 1.318247 9.627102 0.694055 29 6 0 0.425103 10.532921 0.153630 30 6 0 -0.603146 11.000370 0.960313 31 6 0 -0.697121 10.542555 2.259209 32 1 0 4.028951 12.289675 4.956895 33 1 0 0.036019 12.825310 3.949085 34 1 0 0.990441 7.853033 5.328554 35 1 0 -2.085188 8.975606 4.125581 36 1 0 -2.727386 7.232319 8.982245 37 1 0 -1.128345 6.670706 10.482279 38 1 0 0.463847 5.576379 11.987637 39 1 0 3.111377 4.873684 8.683866 40 1 0 1.495472 5.957887 7.169246 41 1 0 1.937458 8.463525 2.382126 42 1 0 0.535743 10.864246 -0.867925 43 1 0 -1.327370 11.713823 0.596299 44 1 0 -0.907523 10.831619 5.209938 45 1 0 0.199418 9.921294 6.243553 46 1 0 -0.412947 6.452164 3.721825 47 1 0 -2.178844 6.518881 3.627760 48 1 0 -1.198191 7.387808 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850263 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382839 3.400843 5.619267 3.013126 0.000000 6 N 6.202820 4.663900 5.722560 3.113442 1.348698 7 N 7.487715 4.497051 5.768012 4.819956 2.185708 8 N 2.551088 5.225522 7.390172 2.792944 4.523877 9 N 9.328286 12.567916 13.213063 9.001404 10.430075 10 C 7.365010 5.124878 5.780584 4.238236 2.077108 11 C 6.296678 3.286672 5.643176 4.142641 1.342506 12 C 3.966938 2.903499 5.893535 2.414941 1.442534 13 C 3.993460 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752913 3.991088 5.463542 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243978 9.474005 4.990199 5.952141 18 C 2.538354 6.275260 8.760107 4.096683 5.467546 19 C 8.171469 11.458164 12.306803 7.973113 9.426028 20 C 3.975386 7.547046 9.487656 4.770105 6.243070 21 C 4.688071 8.632370 10.857007 6.107453 7.267976 22 C 6.059508 9.846821 11.668599 6.984098 8.201948 23 C 6.748948 10.107623 11.255396 6.765992 8.246361 24 C 6.284006 9.205107 9.942973 5.590907 7.361958 25 C 4.971932 7.896182 8.987199 4.457669 6.311149 26 C 5.204325 2.363643 3.615496 2.349790 2.869533 27 C 6.352254 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602770 29 C 7.741324 3.611699 2.347519 4.931170 4.929022 30 C 6.834385 2.344107 3.602805 4.781377 4.367513 31 C 5.531728 1.355701 4.055130 3.669497 3.334041 32 H 8.284725 6.170091 6.161532 4.913803 3.115324 33 H 6.208098 2.657119 5.897508 4.684055 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452656 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133301 10.547550 6.047204 6.851756 37 H 4.410328 8.650173 11.382833 6.624786 7.513593 38 H 6.752839 10.705404 12.721195 8.010954 9.060346 39 H 7.106809 9.641883 9.785804 5.757261 7.679419 40 H 4.915328 7.282699 7.965509 3.580332 5.776034 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765270 4.498088 2.587781 5.970893 5.888818 43 H 7.270610 2.557633 4.499343 5.745425 5.019593 44 H 3.696771 2.323966 6.411784 3.345492 2.051405 45 H 3.625318 3.890269 6.706595 2.568937 2.057891 46 H 4.223603 4.805385 5.409381 2.567833 5.214089 47 H 3.538160 4.576884 6.401152 3.903553 5.931368 48 H 4.648456 3.724713 4.678647 3.272333 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688504 0.000000 9 N 9.807952 12.012775 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864164 0.000000 11 C 2.201330 1.318749 5.760650 11.720389 2.083028 12 C 2.440485 3.587388 3.289163 9.909674 3.468228 13 C 3.197759 4.419906 2.953627 9.960088 4.223811 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690628 6.889103 3.133020 10.287480 6.726466 16 C 4.972335 6.463632 1.301575 8.865605 6.189592 17 C 6.464740 8.097765 2.300819 7.744352 7.717051 18 C 5.742080 7.617913 1.376355 6.843682 7.046259 19 C 8.883541 11.096284 6.464996 1.159436 9.994126 20 C 6.221873 8.289708 2.455755 5.377742 7.517187 21 C 7.231166 9.255826 3.729673 4.819526 8.484348 22 C 7.973859 10.081039 4.867853 3.501386 9.183058 23 C 7.832034 10.037416 5.070811 2.586411 9.013114 24 C 6.911480 9.155905 4.228662 3.501481 8.109288 25 C 6.047833 8.245567 2.849226 4.820530 7.316906 26 C 3.619705 4.165591 4.409662 11.309556 4.257378 27 C 3.999025 4.543959 5.166957 11.523272 4.468941 28 C 4.960915 4.962655 6.509670 12.847511 5.122900 29 C 5.548073 5.067733 7.178359 13.907607 5.570593 30 C 5.277838 4.721634 6.658253 13.739227 5.396370 31 C 4.364508 4.257588 5.336223 12.502399 4.760011 32 H 2.094568 2.144718 6.883988 10.893640 1.077452 33 H 3.224338 2.147066 6.088760 12.467145 3.140598 34 H 3.498945 5.419225 1.960036 8.142843 4.746544 35 H 5.062972 5.866218 3.314875 10.914292 6.005414 36 H 7.352428 8.954768 3.340584 7.705766 8.583116 37 H 7.627591 9.513572 4.076031 5.620160 8.860684 38 H 8.843843 10.901016 5.825756 3.483337 10.020905 39 H 7.088541 9.347192 4.861746 3.484027 8.221090 40 H 5.504713 7.690441 2.492036 5.631846 6.768212 41 H 3.953448 4.920328 4.918829 10.748136 4.542329 42 H 6.459371 5.753503 8.246826 14.915408 6.336243 43 H 6.033118 5.189924 7.413488 14.629170 6.054649 44 H 3.283957 3.899512 3.763491 10.633244 4.107162 45 H 2.619197 4.195461 2.695965 8.930504 3.815043 46 H 5.622610 7.075337 2.924509 9.531923 6.711379 47 H 6.651647 7.841267 3.442869 10.486690 7.717976 48 H 5.879066 6.795460 4.132723 11.228100 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439668 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550008 1.529059 0.000000 16 C 5.365619 2.892142 2.503748 1.499663 2.477767 17 C 7.054011 4.644586 4.772101 3.903873 4.682835 18 C 6.703059 4.263562 4.238172 3.656466 4.325930 19 C 10.730292 8.835618 8.880659 8.881282 9.192137 20 C 7.544526 5.242673 5.249534 4.912655 5.438141 21 C 8.531861 6.310369 6.508826 6.131030 6.724971 22 C 9.485893 7.381373 7.567708 7.321292 7.829322 23 C 9.564022 7.548415 7.584617 7.508225 7.869344 24 C 8.698059 6.686253 6.540794 6.558146 6.809233 25 C 7.652255 5.486105 5.286616 5.199988 5.509033 26 C 3.290238 2.527701 1.516850 2.516212 3.004204 27 C 4.024061 3.636014 2.525889 3.554997 3.567798 28 C 4.604457 4.771117 3.793533 4.696151 4.571908 29 C 4.615531 5.106205 4.334308 5.072641 5.081044 30 C 3.981936 4.383944 3.832050 4.406896 4.702364 31 C 3.265968 3.081814 2.546878 3.134167 3.707934 32 H 3.123257 4.454303 5.118614 6.635637 7.563230 33 H 1.077240 2.824275 3.703238 4.709225 5.898737 34 H 4.706204 2.637003 1.919493 2.478745 3.008491 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918489 5.584737 5.821830 4.936867 5.688521 37 H 8.708508 6.490318 6.815711 6.306896 7.008867 38 H 10.312413 8.254322 8.534760 8.253615 8.805092 39 H 9.001155 7.130184 6.869208 7.025204 7.145107 40 H 7.109450 4.979054 4.551614 4.566330 4.737961 41 H 4.533147 3.895092 2.722534 3.780232 3.653968 42 H 5.438916 6.153209 5.413662 6.115910 6.037268 43 H 4.436847 5.042087 4.676263 5.095519 5.453606 44 H 2.638814 1.086272 2.183353 2.663770 4.134487 45 H 3.272219 1.087342 2.157241 2.846673 4.213367 46 H 6.184340 4.175263 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761382 2.479112 3.709048 1.398310 26 C 3.835224 6.191979 5.722555 10.257514 6.734458 27 C 4.827999 7.187681 6.529847 10.533353 7.362482 28 C 6.071488 8.466742 7.874491 11.876158 8.738691 29 C 6.522990 8.911741 8.507680 12.897966 9.517530 30 C 5.829317 8.135361 7.910535 12.681638 9.046930 31 C 4.500261 6.782294 6.560241 11.425885 7.714576 32 H 7.059800 8.502738 7.734128 10.106498 8.040416 33 H 5.473843 7.181845 7.017163 11.439820 8.010365 34 H 2.469335 4.213062 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756444 4.032822 2.677116 4.580161 2.144447 41 H 4.847725 7.102208 6.268094 9.800313 6.919761 42 H 7.580172 9.971503 9.579681 13.920244 10.585972 43 H 6.474828 8.685095 8.601756 13.554549 9.808965 44 H 3.044474 4.662472 4.599491 9.534964 5.743864 45 H 2.632097 3.930168 3.455484 7.854040 4.314688 46 H 2.745149 4.782141 4.140271 8.473088 5.014245 47 H 2.699052 4.526401 4.395802 9.382520 5.560968 48 H 3.427902 5.713554 5.374892 10.150498 6.474981 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015435 9.053641 8.998998 7.884244 6.673713 27 C 8.706290 9.618486 9.368544 8.137973 7.045781 28 C 10.083285 10.999957 10.732047 9.483127 8.411859 29 C 10.820296 11.833707 11.693545 10.504164 9.355610 30 C 10.279741 11.387015 11.407194 10.315778 9.085062 31 C 8.923798 10.050476 10.126105 9.084345 7.825457 32 H 8.968635 9.532356 9.245832 8.346852 7.705891 33 H 8.978001 10.028283 10.214250 9.379799 8.252064 34 H 5.148628 6.027094 5.843526 4.702632 3.516898 35 H 6.802563 8.064264 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294489 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151108 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704394 7.417405 6.422622 42 H 11.894842 12.899587 12.733650 11.524861 10.396036 43 H 10.990780 12.148260 12.253181 11.211710 9.951162 44 H 6.708169 7.877771 8.206316 7.444931 6.197122 45 H 5.311062 6.356366 6.567990 5.796201 4.630476 46 H 6.362429 7.338249 7.212590 6.061895 4.842178 47 H 6.749067 7.894658 8.045006 7.085682 5.785080 48 H 7.780553 8.868225 8.852719 7.736812 6.467269 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137102 5.136006 5.710431 6.256618 6.252303 33 H 3.395678 4.310126 4.740028 4.451058 3.559732 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234970 8.256369 9.528706 9.938642 9.113835 37 H 8.326472 9.154196 10.513583 11.136018 10.473283 38 H 10.034379 10.646054 12.028440 12.830142 12.335316 39 H 8.099971 8.171425 9.468230 10.583381 10.535047 40 H 5.844659 6.096435 7.444639 8.443665 8.269321 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237496 4.263852 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360039 3.611564 4.716424 5.485154 5.324312 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038786 3.795161 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715391 0.000000 33 H 2.933283 4.152841 0.000000 34 H 4.416138 5.390219 5.247609 0.000000 35 H 2.804533 7.004058 4.398965 3.488095 0.000000 36 H 7.763946 9.350315 8.015651 5.249474 5.199870 37 H 9.099234 9.418088 9.050830 5.696318 6.829035 38 H 10.984219 10.354209 10.832745 7.057184 8.936680 39 H 9.376405 8.350400 9.752145 4.963165 8.037910 40 H 7.066477 7.169697 7.724049 2.689754 5.584948 41 H 3.358345 5.063912 5.009592 3.154517 4.414017 42 H 3.376745 6.939948 5.224852 6.904383 5.947381 43 H 2.129402 6.930843 3.786213 6.532395 4.530778 44 H 2.972311 5.153517 2.540636 3.533880 2.451021 45 H 4.130950 4.682952 3.704672 2.395964 3.255695 46 H 4.353308 7.438575 6.392981 2.552159 3.054041 47 H 4.500932 8.579358 6.691780 3.836278 2.508405 48 H 3.199534 7.594375 5.775822 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263282 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769032 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844537 10.137701 7.346901 5.421262 42 H 10.993851 12.214013 13.900798 11.565354 9.465176 43 H 9.610828 11.099786 13.062897 11.484716 9.181659 44 H 5.522423 6.720085 8.685356 7.982275 5.776377 45 H 4.826718 5.504187 7.207129 6.317673 4.271446 46 H 5.799766 6.801713 8.358195 6.287631 3.971283 47 H 5.429585 6.936212 8.818144 7.500487 5.133949 48 H 6.718151 8.072202 9.856835 7.990644 5.625349 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715954 0.000000 45 H 4.478447 7.181601 6.118474 1.767023 0.000000 46 H 3.371167 6.436791 6.187902 4.651742 4.332316 47 H 4.719872 6.816331 6.074717 4.766471 4.906619 48 H 3.315582 5.103892 4.705188 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6842016004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443485196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 881. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3160 436. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000207 0.000005886 0.000002291 2 9 0.000002966 0.000004433 0.000002045 3 9 -0.000002870 -0.000002577 -0.000001362 4 8 -0.000001222 -0.000001400 -0.000000616 5 7 0.000004737 -0.000001289 -0.000000116 6 7 0.000004805 -0.000003865 -0.000000774 7 7 0.000007505 -0.000003270 -0.000000476 8 7 -0.000001469 0.000001296 0.000000344 9 7 -0.000003732 -0.000007623 -0.000003434 10 6 0.000006501 -0.000004821 -0.000001184 11 6 0.000006713 -0.000000875 0.000000474 12 6 0.000003208 0.000000514 0.000000610 13 6 0.000000353 0.000000900 0.000000297 14 6 -0.000001176 0.000003215 0.000001194 15 6 -0.000004193 0.000003479 0.000000856 16 6 -0.000001057 0.000003366 0.000001080 17 6 -0.000000132 0.000004230 0.000001650 18 6 -0.000001185 0.000001716 0.000000703 19 6 -0.000003000 -0.000006172 -0.000002501 20 6 -0.000001675 -0.000000176 -0.000000291 21 6 -0.000000803 0.000000036 -0.000000145 22 6 -0.000001529 -0.000001767 -0.000000836 23 6 -0.000002896 -0.000003961 -0.000001960 24 6 -0.000003518 -0.000004308 -0.000002327 25 6 -0.000003034 -0.000002404 -0.000001262 26 6 0.000000059 0.000000899 0.000000302 27 6 -0.000001444 -0.000000881 -0.000000441 28 6 -0.000001468 -0.000000814 -0.000000520 29 6 -0.000000129 0.000001007 0.000000362 30 6 0.000001344 0.000002755 0.000001304 31 6 0.000001641 0.000002484 0.000001212 32 1 0.000006804 -0.000006932 -0.000001914 33 1 0.000007135 0.000000838 0.000001175 34 1 -0.000001367 -0.000001183 -0.000000692 35 1 -0.000000107 0.000004874 0.000001918 36 1 0.000000174 0.000005056 0.000002003 37 1 0.000000225 0.000001726 0.000000692 38 1 -0.000000718 -0.000001666 -0.000000736 39 1 -0.000004531 -0.000006052 -0.000002863 40 1 -0.000003623 -0.000002622 -0.000001423 41 1 -0.000002390 -0.000002378 -0.000001208 42 1 -0.000000252 0.000000999 0.000000365 43 1 0.000002438 0.000004245 0.000001919 44 1 0.000004290 0.000002403 0.000001459 45 1 0.000003263 0.000000110 0.000000386 46 1 -0.000005261 0.000001811 0.000000093 47 1 -0.000005177 0.000005193 0.000001431 48 1 -0.000004409 0.000003565 0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007623 RMS 0.000002883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000064 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= 1.05D-11 DEPred=-1.53D-11 R=-6.85D-01 Trust test=-6.85D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.00236622D-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= 2.32587041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27127 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 -0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 -0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 -0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 -0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 -0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 -0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08968 A61 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 -0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 -0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 -0.00000 0.00000 0.00001 0.00001 -3.12112 D5 1.24525 -0.00000 0.00000 0.00002 0.00002 1.24526 D6 -0.84945 0.00000 0.00000 0.00002 0.00002 -0.84943 D7 -2.93283 -0.00000 0.00000 0.00002 0.00002 -2.93281 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.166015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902667 8.103464 6.707376 2 9 0 -1.697019 11.031318 3.033292 3 9 0 2.321715 9.168310 -0.073656 4 8 0 1.177113 8.315110 4.493250 5 7 0 1.079469 11.286974 4.980483 6 7 0 2.365737 11.070395 5.323407 7 7 0 2.157492 13.025876 4.211453 8 7 0 -0.480708 7.326346 6.511794 9 7 0 3.577527 4.015243 12.028131 10 6 0 2.968042 12.140497 4.842023 11 6 0 0.976216 12.449076 4.316271 12 6 0 0.046910 10.313934 5.241096 13 6 0 0.063434 9.133621 4.239873 14 6 0 -1.258345 8.319579 4.396128 15 6 0 -1.263049 7.089953 3.487272 16 6 0 -1.428182 7.895646 5.824562 17 6 0 -2.170562 7.374922 8.072501 18 6 0 -0.877297 7.027791 7.795513 19 6 0 2.820973 4.525248 11.312720 20 6 0 0.069027 6.385150 8.712400 21 6 0 -0.209735 6.269807 10.078406 22 6 0 0.686091 5.658957 10.933823 23 6 0 1.889900 5.153143 10.432316 24 6 0 2.181743 5.265441 9.070232 25 6 0 1.275973 5.876037 8.223160 26 6 0 0.193145 9.629454 2.812232 27 6 0 1.221589 9.170881 1.995457 28 6 0 1.318272 9.627104 0.694066 29 6 0 0.425118 10.532902 0.153624 30 6 0 -0.603147 11.000341 0.960294 31 6 0 -0.697126 10.542536 2.259192 32 1 0 4.028895 12.289757 4.956970 33 1 0 0.035985 12.825299 3.949025 34 1 0 0.990446 7.853056 5.328570 35 1 0 -2.085185 8.975583 4.125566 36 1 0 -2.727349 7.232401 8.982275 37 1 0 -1.128248 6.670868 10.482311 38 1 0 0.463930 5.576498 11.987655 39 1 0 3.111282 4.873479 8.683809 40 1 0 1.495388 5.957726 7.169205 41 1 0 1.937488 8.463552 2.382154 42 1 0 0.535763 10.864220 -0.867933 43 1 0 -1.327379 11.713778 0.596266 44 1 0 -0.907559 10.831624 5.209917 45 1 0 0.199380 9.921321 6.243553 46 1 0 -0.412902 6.452162 3.721851 47 1 0 -2.178798 6.518853 3.627766 48 1 0 -1.198144 7.387782 2.442304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850238 0.000000 3 F 8.626149 5.410559 0.000000 4 O 4.646692 4.215436 4.784840 0.000000 5 N 5.382778 3.400853 5.619273 3.013122 0.000000 6 N 6.202752 4.663919 5.722600 3.113452 1.348698 7 N 7.487655 4.497063 5.768010 4.819944 2.185708 8 N 2.551088 5.225534 7.390166 2.792946 4.523896 9 N 9.328285 12.567946 13.213039 9.001404 10.430134 10 C 7.364943 5.124897 5.780617 4.238237 2.077108 11 C 6.296623 3.286679 5.643159 4.142627 1.342506 12 C 3.966882 2.903502 5.893537 2.414939 1.442534 13 C 3.993438 2.855921 4.869042 1.405148 2.493544 14 C 2.844708 3.066478 5.789313 2.437398 3.822602 15 C 3.752947 3.991089 5.463544 2.909879 5.033096 16 C 1.731084 4.206650 7.104251 2.955657 4.301382 17 C 1.711817 6.243966 9.473999 4.990182 5.952094 18 C 2.538353 6.275262 8.760098 4.096673 5.467537 19 C 8.171467 11.458191 12.306780 7.973111 9.426081 20 C 3.975386 7.547057 9.487643 4.770098 6.243082 21 C 4.688073 8.632360 10.856975 6.107420 7.267931 22 C 6.059509 9.846820 11.668566 6.984070 8.201925 23 C 6.748946 10.107645 11.255376 6.765989 8.246403 24 C 6.284002 9.205149 9.942971 5.590932 7.362059 25 C 4.971927 7.896222 8.987201 4.457699 6.311244 26 C 5.204310 2.363644 3.615496 2.349790 2.869539 27 C 6.352247 3.613391 2.343398 2.640699 3.661752 28 C 7.503179 4.066421 1.344167 4.021822 4.602779 29 C 7.741316 3.611699 2.347519 4.931171 4.929033 30 C 6.834372 2.344107 3.602805 4.781377 4.367525 31 C 5.531710 1.355701 4.055129 3.669497 3.334052 32 H 8.284656 6.170113 6.161582 4.913809 3.115324 33 H 6.208051 2.657110 5.897464 4.684032 2.125843 34 H 4.137649 4.753117 5.717186 0.972676 3.452663 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442265 7.133285 10.547544 6.047184 6.851698 37 H 4.410332 8.650139 11.382789 6.624732 7.513491 38 H 6.752843 10.705390 12.721152 8.010914 9.060291 39 H 7.106804 9.641944 9.785815 5.757310 7.679570 40 H 4.915319 7.282759 7.965532 3.580404 5.776190 41 H 6.501100 4.497448 2.583664 2.248762 3.931821 42 H 8.765265 4.498087 2.587781 5.970893 5.888829 43 H 7.270596 2.557632 4.499343 5.745425 5.019606 44 H 3.696714 2.323967 6.411784 3.345491 2.051406 45 H 3.625249 3.890270 6.706598 2.568936 2.057890 46 H 4.223634 4.805387 5.409387 2.567836 5.214090 47 H 3.538216 4.576883 6.401154 3.903555 5.931368 48 H 4.648487 3.724714 4.678647 3.272332 5.180113 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851022 6.688520 0.000000 9 N 9.808003 12.012845 7.606750 0.000000 10 C 1.318946 1.355915 6.152890 10.864224 0.000000 11 C 2.201330 1.318749 5.760670 11.720458 2.083028 12 C 2.440485 3.587387 3.289185 9.909723 3.468227 13 C 3.197771 4.419903 2.953634 9.960101 4.223818 14 C 4.643362 5.818186 2.463183 10.008018 5.714944 15 C 5.690641 6.889101 3.132997 10.287433 6.726475 16 C 4.972325 6.463624 1.301575 8.865603 6.189582 17 C 6.464677 8.097717 2.300820 7.744351 7.716990 18 C 5.742058 7.617903 1.376355 6.843680 7.046239 19 C 8.883584 11.096345 6.464993 1.159436 9.994176 20 C 6.221871 8.289719 2.455754 5.377741 7.517188 21 C 7.231094 9.255774 3.729668 4.819527 8.484277 22 C 7.973810 10.081010 4.867848 3.501387 9.183010 23 C 7.832065 10.037462 5.070807 2.586412 9.013150 24 C 6.911588 9.156018 4.228661 3.501482 8.109402 25 C 6.047934 8.245669 2.849227 4.820530 7.317010 26 C 3.619732 4.165592 4.409665 11.309562 4.257398 27 C 3.999059 4.543956 5.166955 11.523263 4.468965 28 C 4.960954 4.962656 6.509668 12.847499 5.122932 29 C 5.548112 5.067742 7.178359 13.907604 5.570629 30 C 5.277872 4.721648 6.658257 13.739237 5.396403 31 C 4.364536 4.257598 5.336228 12.502414 4.760036 32 H 2.094568 2.144718 6.883999 10.893697 1.077452 33 H 3.224338 2.147066 6.088779 12.467219 3.140598 34 H 3.498960 5.419226 1.960035 8.142844 4.746552 35 H 5.062979 5.866221 3.314877 10.914293 6.005421 36 H 7.352350 8.954707 3.340584 7.705764 8.583040 37 H 7.627454 9.513457 4.076023 5.620162 8.860545 38 H 8.843754 10.900949 5.825750 3.483337 10.020814 39 H 7.088717 9.347366 4.861748 3.484027 8.221276 40 H 5.504894 7.690606 2.492040 5.631847 6.768392 41 H 3.953478 4.920318 4.918824 10.748118 4.542347 42 H 6.459411 5.753514 8.246825 14.915403 6.336281 43 H 6.033151 5.189943 7.413493 14.629186 6.054683 44 H 3.283955 3.899514 3.763517 10.633301 4.107161 45 H 2.619187 4.195461 2.695991 8.930564 3.815038 46 H 5.622623 7.075334 2.924479 9.531861 6.711387 47 H 6.651657 7.841266 3.442844 10.486633 7.717983 48 H 5.879084 6.795460 4.132703 11.228050 6.760477 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439659 1.547857 0.000000 14 C 4.695998 2.528856 1.560186 0.000000 15 C 5.867005 3.896914 2.550008 1.529058 0.000000 16 C 5.365613 2.892135 2.503745 1.499663 2.477768 17 C 7.053972 4.644548 4.772085 3.903874 4.682852 18 C 6.703057 4.263560 4.238168 3.656464 4.325922 19 C 10.730354 8.835663 8.880670 8.881274 9.192093 20 C 7.544544 5.242689 5.249536 4.912651 5.438119 21 C 8.531826 6.310341 6.508803 6.131022 6.724965 22 C 9.485878 7.381362 7.567692 7.321284 7.829305 23 C 9.564072 7.548453 7.584625 7.508217 7.869304 24 C 8.698164 6.686335 6.540827 6.558141 6.809176 25 C 7.652351 5.486186 5.286651 5.199984 5.508979 26 C 3.290228 2.527702 1.516850 2.516213 3.004205 27 C 4.024046 3.636016 2.525889 3.554998 3.567801 28 C 4.604444 4.771119 3.793533 4.696152 4.571910 29 C 4.615524 5.106207 4.334308 5.072641 5.081045 30 C 3.981935 4.383947 3.832051 4.406896 4.702364 31 C 3.265967 3.081817 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118624 6.635644 7.563244 33 H 1.077240 2.824273 3.703219 4.709215 5.898720 34 H 4.706204 2.637012 1.919494 2.478741 3.008479 35 H 4.633972 2.753437 2.157453 1.089591 2.153817 36 H 7.918440 5.584692 5.821811 4.936869 5.688543 37 H 8.708416 6.490243 6.815665 6.306884 7.008877 38 H 10.312367 8.254288 8.534732 8.253606 8.805084 39 H 9.001309 7.130301 6.869261 7.025201 7.145035 40 H 7.109599 4.979181 4.551679 4.566328 4.737883 41 H 4.533128 3.895092 2.722534 3.780234 3.653970 42 H 5.438909 6.153212 5.413663 6.115910 6.037270 43 H 4.436851 5.042090 4.676264 5.095518 5.453606 44 H 2.638819 1.086271 2.183353 2.663771 4.134487 45 H 3.272222 1.087342 2.157241 2.846668 4.213363 46 H 6.184332 4.175262 2.772267 2.157932 1.088373 47 H 6.752459 4.686070 3.498470 2.163383 1.088343 48 H 5.818616 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715878 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714144 3.014926 2.496354 3.708397 1.398922 22 C 5.964686 4.392285 3.763892 2.446749 2.417197 23 C 6.305742 5.195419 4.257278 1.426976 2.791331 24 C 5.521223 4.938414 3.753467 2.446478 2.417718 25 C 4.140597 3.761377 2.479111 3.709048 1.398310 26 C 3.835222 6.191967 5.722551 10.257519 6.734456 27 C 4.827997 7.187671 6.529839 10.533344 7.362474 28 C 6.071487 8.466734 7.874484 11.876147 8.738682 29 C 6.522989 8.911734 8.507676 12.897963 9.517526 30 C 5.829316 8.135352 7.910533 12.681646 9.046931 31 C 4.500259 6.782282 6.560239 11.425898 7.714580 32 H 7.059789 8.502671 7.734102 10.106544 8.040410 33 H 5.473838 7.181818 7.017168 11.439887 8.010390 34 H 2.469329 4.213044 3.202395 7.087679 3.801851 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478345 1.076111 2.207479 6.598752 2.934346 37 H 4.825418 2.718325 2.721994 4.570516 2.155849 38 H 6.851441 5.050080 4.634566 2.667642 3.396640 39 H 6.157558 5.876120 4.619404 2.667718 3.397246 40 H 3.756442 4.032812 2.677113 4.580162 2.144446 41 H 4.847724 7.102199 6.268084 9.800296 6.919748 42 H 7.580171 9.971497 9.579677 13.920239 10.585966 43 H 6.474826 8.685086 8.601756 13.554563 9.808969 44 H 3.044471 4.662440 4.599496 9.535016 5.743887 45 H 2.632085 3.930118 3.455478 7.854095 4.314708 46 H 2.745147 4.782155 4.140257 8.473030 5.014212 47 H 2.699055 4.526432 4.395797 9.382467 5.560944 48 H 3.427902 5.713569 5.374884 10.150452 6.474959 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421736 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015412 9.053623 8.999001 7.884269 6.673739 27 C 8.706261 9.618459 9.368535 8.137985 7.045796 28 C 10.083258 10.999931 10.732036 9.483134 8.411869 29 C 10.820273 11.833686 11.693541 10.504178 9.355626 30 C 10.279722 11.387002 11.407200 10.315802 9.085087 31 C 8.923781 10.050465 10.126115 9.084375 7.825486 32 H 8.968550 9.532293 9.245862 8.346970 7.705996 33 H 8.977982 10.028284 10.214305 9.379898 8.252153 34 H 5.148597 6.027070 5.843524 4.702656 3.516928 35 H 6.802561 8.064263 8.377794 7.511427 6.139612 36 H 2.909720 4.235072 5.267344 5.289220 4.294481 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140032 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400161 2.151108 1.080278 2.141420 40 H 3.386486 3.862199 3.383916 2.136410 1.079647 41 H 8.285854 9.086407 8.704377 7.417409 6.422631 42 H 11.894819 12.899566 12.733644 11.524872 10.396049 43 H 10.990765 12.148251 12.253191 11.211739 9.951189 44 H 6.708153 7.877772 8.206361 7.445012 6.197200 45 H 5.311029 6.356356 6.568037 5.796300 4.630574 46 H 6.362414 7.338222 7.212537 6.061820 4.842106 47 H 6.749073 7.894649 8.044959 7.085605 5.785006 48 H 7.780544 8.868206 8.852678 7.736756 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710989 2.385988 1.380418 32 H 5.137129 5.136041 5.710478 6.256667 6.252346 33 H 3.395647 4.310087 4.739986 4.451019 3.559702 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950069 4.039187 36 H 7.234956 8.256358 9.528697 9.938634 9.113825 37 H 8.326429 9.154151 10.513540 11.135978 10.473245 38 H 10.034349 10.646016 12.028403 12.830110 12.335292 39 H 8.100014 8.171454 9.468253 10.583411 10.535089 40 H 5.844710 6.096474 7.444671 8.443701 8.269364 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237496 4.263852 45 H 3.443717 4.433327 5.668800 6.124722 5.451712 46 H 3.360043 3.611569 4.716429 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912921 5.448103 48 H 2.664137 3.038786 3.795161 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715423 0.000000 33 H 2.933256 4.152841 0.000000 34 H 4.416138 5.390229 5.247603 0.000000 35 H 2.804532 7.004067 4.398958 3.488092 0.000000 36 H 7.763933 9.350229 8.015618 5.249455 5.199873 37 H 9.099195 9.417931 9.050761 5.696269 6.829029 38 H 10.984197 10.354098 10.832720 7.057149 8.936678 39 H 9.376453 8.350600 9.752285 4.963210 8.037916 40 H 7.066528 7.169886 7.724181 2.689829 5.584952 41 H 3.358345 5.063942 5.009554 3.154514 4.414018 42 H 3.376745 6.940002 5.224815 6.904382 5.947381 43 H 2.129402 6.930885 3.786190 6.532395 4.530777 44 H 2.972311 5.153515 2.540642 3.533888 2.451021 45 H 4.130952 4.682945 3.704679 2.395975 3.255691 46 H 4.353311 7.438589 6.392963 2.552143 3.054042 47 H 4.500930 8.579370 6.691766 3.836267 2.508405 48 H 3.199534 7.594395 5.775800 3.651977 2.478170 36 37 38 39 40 36 H 0.000000 37 H 2.263305 0.000000 38 H 4.685999 2.449232 0.000000 39 H 6.304221 4.943564 4.291632 0.000000 40 H 4.769017 4.285873 4.942338 2.465914 0.000000 41 H 8.175453 8.844489 10.137658 7.346922 5.421298 42 H 10.993844 12.213973 13.900766 11.565381 9.465207 43 H 9.610818 11.099751 13.062876 11.484762 9.181703 44 H 5.522384 6.720024 8.685336 7.982386 5.776490 45 H 4.826659 5.504099 7.207092 6.317810 4.271598 46 H 5.799784 6.801718 8.358178 6.287538 3.971181 47 H 5.429625 6.936249 8.818151 7.500385 5.133838 48 H 6.718172 8.072209 9.856823 7.990572 5.625279 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246959 4.715954 0.000000 45 H 4.478449 7.181604 6.118476 1.767023 0.000000 46 H 3.371174 6.436795 6.187904 4.651743 4.332312 47 H 4.719875 6.816330 6.074715 4.766471 4.906614 48 H 3.315582 5.103892 4.705189 4.427659 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704163 0.0657474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841071914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442541106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000003 0.000026 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2561 2449. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000005923 0.000002330 2 9 0.000002967 0.000004349 0.000002087 3 9 -0.000002860 -0.000002600 -0.000001355 4 8 -0.000000969 -0.000001407 -0.000000779 5 7 0.000004929 -0.000001218 0.000000189 6 7 0.000004743 -0.000003890 -0.000001142 7 7 0.000007779 -0.000003107 -0.000000223 8 7 -0.000001559 0.000001326 0.000000310 9 7 -0.000003649 -0.000007626 -0.000003368 10 6 0.000006422 -0.000004867 -0.000001174 11 6 0.000006557 -0.000001216 0.000000255 12 6 0.000003254 0.000000640 0.000000605 13 6 0.000000099 0.000000735 0.000000330 14 6 -0.000001165 0.000003342 0.000001096 15 6 -0.000004218 0.000003466 0.000000883 16 6 -0.000000810 0.000003222 0.000001251 17 6 -0.000000303 0.000004124 0.000001522 18 6 -0.000001043 0.000001899 0.000000624 19 6 -0.000003501 -0.000005882 -0.000002945 20 6 -0.000001630 -0.000000224 -0.000000305 21 6 -0.000000849 0.000000001 -0.000000054 22 6 -0.000001240 -0.000001965 -0.000000931 23 6 -0.000002612 -0.000004107 -0.000001868 24 6 -0.000003495 -0.000004329 -0.000001863 25 6 -0.000002991 -0.000002383 -0.000001265 26 6 0.000000181 0.000000828 0.000000414 27 6 -0.000001299 -0.000000964 -0.000000543 28 6 -0.000001495 -0.000000801 -0.000000417 29 6 -0.000000100 0.000000956 0.000000346 30 6 0.000001365 0.000002788 0.000001227 31 6 0.000001377 0.000002809 0.000001250 32 1 0.000006802 -0.000006934 -0.000001938 33 1 0.000007057 0.000000972 0.000001169 34 1 -0.000001378 -0.000001269 -0.000000556 35 1 -0.000000166 0.000004929 0.000001890 36 1 0.000000148 0.000005088 0.000001985 37 1 0.000000198 0.000001645 0.000000686 38 1 -0.000000767 -0.000001683 -0.000000762 39 1 -0.000004581 -0.000005957 -0.000002867 40 1 -0.000003598 -0.000002562 -0.000001437 41 1 -0.000002410 -0.000002390 -0.000001225 42 1 -0.000000264 0.000001007 0.000000364 43 1 0.000002468 0.000004224 0.000001946 44 1 0.000004155 0.000002443 0.000001398 45 1 0.000003225 0.000000073 0.000000420 46 1 -0.000005228 0.000001808 0.000000114 47 1 -0.000005193 0.000005187 0.000001435 48 1 -0.000004425 0.000003598 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007779 RMS 0.000002881 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 0.000000057 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= -5.00D-12 DEPred=-5.17D-11 R= 9.68D-02 Trust test= 9.68D-02 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-7.48315117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54761 0.45239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 -0.00000 0.00000 3.27127 R2 3.23487 -0.00000 -0.00000 0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 -0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 -0.00000 0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 -0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 -0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 -0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.859681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103437 6.707366 2 9 0 -1.697010 11.031330 3.033306 3 9 0 2.321697 9.168306 -0.073667 4 8 0 1.177108 8.315095 4.493239 5 7 0 1.079487 11.286960 4.980481 6 7 0 2.365757 11.070367 5.323385 7 7 0 2.157514 13.025860 4.211454 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577537 4.015285 12.028148 10 6 0 2.968065 12.140468 4.842004 11 6 0 0.976234 12.449069 4.316281 12 6 0 0.046923 10.313926 5.241097 13 6 0 0.063433 9.133615 4.239871 14 6 0 -1.258350 8.319582 4.396128 15 6 0 -1.263067 7.089960 3.487267 16 6 0 -1.428186 7.895644 5.824561 17 6 0 -2.170574 7.374895 8.072491 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820980 4.525280 11.312733 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209759 6.269771 10.078399 22 6 0 0.686070 5.658932 10.933821 23 6 0 1.889904 5.153165 10.432326 24 6 0 2.181767 5.265498 9.070249 25 6 0 1.275994 5.876083 8.223172 26 6 0 0.193143 9.629453 2.812231 27 6 0 1.221579 9.170876 1.995450 28 6 0 1.318260 9.627103 0.694061 29 6 0 0.425111 10.532910 0.153627 30 6 0 -0.603147 11.000354 0.960302 31 6 0 -0.697124 10.542544 2.259200 32 1 0 4.028921 12.289718 4.956939 33 1 0 0.036002 12.825304 3.949052 34 1 0 0.990444 7.853046 5.328563 35 1 0 -2.085186 8.975593 4.125573 36 1 0 -2.727366 7.232363 8.982261 37 1 0 -1.128291 6.670795 10.482297 38 1 0 0.463893 5.576444 11.987647 39 1 0 3.111325 4.873573 8.683834 40 1 0 1.495426 5.957799 7.169223 41 1 0 1.937475 8.463540 2.382141 42 1 0 0.535754 10.864231 -0.867929 43 1 0 -1.327376 11.713798 0.596281 44 1 0 -0.907543 10.831622 5.209926 45 1 0 0.199396 9.921309 6.243553 46 1 0 -0.412922 6.452163 3.721839 47 1 0 -2.178819 6.518865 3.627764 48 1 0 -1.198165 7.387794 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850249 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215435 4.784839 0.000000 5 N 5.382806 3.400849 5.619270 3.013124 0.000000 6 N 6.202782 4.663911 5.722582 3.113446 1.348698 7 N 7.487682 4.497059 5.768011 4.819949 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523887 9 N 9.328285 12.567932 13.213049 9.001404 10.430106 10 C 7.364973 5.124890 5.780602 4.238235 2.077108 11 C 6.296648 3.286677 5.643166 4.142633 1.342506 12 C 3.966908 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405149 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752932 3.991088 5.463544 2.909878 5.033096 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243971 9.474002 4.990190 5.952115 18 C 2.538353 6.275261 8.760102 4.096678 5.467541 19 C 8.171468 11.458178 12.306790 7.973112 9.426056 20 C 3.975386 7.547052 9.487649 4.770101 6.243076 21 C 4.688072 8.632364 10.856990 6.107435 7.267951 22 C 6.059509 9.846821 11.668580 6.984083 8.201934 23 C 6.748947 10.107634 11.255385 6.765990 8.246383 24 C 6.284004 9.205130 9.942971 5.590921 7.362012 25 C 4.971929 7.896204 8.987200 4.457685 6.311200 26 C 5.204317 2.363644 3.615496 2.349790 2.869537 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503181 4.066421 1.344167 4.021821 4.602775 29 C 7.741320 3.611699 2.347519 4.931170 4.929028 30 C 6.834378 2.344107 3.602805 4.781377 4.367520 31 C 5.531718 1.355701 4.055129 3.669497 3.334048 32 H 8.284687 6.170105 6.161560 4.913806 3.115324 33 H 6.208073 2.657116 5.897483 4.684042 2.125843 34 H 4.137657 4.753115 5.717187 0.972676 3.452659 35 H 2.845102 2.360039 6.090269 3.348731 4.011040 36 H 2.442264 7.133292 10.547547 6.047193 6.851724 37 H 4.410331 8.650155 11.382809 6.624756 7.513537 38 H 6.752841 10.705396 12.721171 8.010932 9.060315 39 H 7.106807 9.641916 9.785810 5.757287 7.679500 40 H 4.915323 7.282731 7.965521 3.580371 5.776119 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888824 43 H 7.270602 2.557632 4.499343 5.745425 5.019601 44 H 3.696740 2.323966 6.411783 3.345492 2.051406 45 H 3.625280 3.890269 6.706597 2.568937 2.057890 46 H 4.223620 4.805386 5.409385 2.567834 5.214089 47 H 3.538191 4.576883 6.401154 3.903554 5.931368 48 H 4.648473 3.724713 4.678648 3.272333 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851015 6.688512 0.000000 9 N 9.807978 12.012811 7.606751 0.000000 10 C 1.318946 1.355915 6.152883 10.864194 0.000000 11 C 2.201330 1.318749 5.760661 11.720426 2.083028 12 C 2.440485 3.587388 3.289175 9.909701 3.468228 13 C 3.197766 4.419904 2.953631 9.960095 4.223815 14 C 4.643358 5.818186 2.463185 10.008022 5.714942 15 C 5.690635 6.889102 3.133007 10.287454 6.726471 16 C 4.972329 6.463628 1.301575 8.865604 6.189586 17 C 6.464705 8.097738 2.300820 7.744352 7.717017 18 C 5.742066 7.617907 1.376355 6.843681 7.046247 19 C 8.883562 11.096315 6.464995 1.159436 9.994151 20 C 6.221870 8.289713 2.455755 5.377741 7.517186 21 C 7.231125 9.255796 3.729670 4.819526 8.484308 22 C 7.973830 10.081021 4.867851 3.501387 9.183030 23 C 7.832049 10.037439 5.070809 2.586412 9.013131 24 C 6.911537 9.155965 4.228662 3.501482 8.109348 25 C 6.047887 8.245621 2.849227 4.820530 7.316961 26 C 3.619720 4.165592 4.409663 11.309559 4.257389 27 C 3.999044 4.543957 5.166956 11.523267 4.468955 28 C 4.960937 4.962656 6.509669 12.847504 5.122918 29 C 5.548095 5.067739 7.178359 13.907605 5.570614 30 C 5.277858 4.721643 6.658255 13.739232 5.396390 31 C 4.364524 4.257595 5.336226 12.502407 4.760026 32 H 2.094568 2.144718 6.883993 10.893667 1.077452 33 H 3.224338 2.147066 6.088771 12.467185 3.140598 34 H 3.498952 5.419224 1.960036 8.142843 4.746547 35 H 5.062976 5.866221 3.314876 10.914293 6.005418 36 H 7.352384 8.954734 3.340584 7.705765 8.583073 37 H 7.627515 9.513508 4.076027 5.620161 8.860607 38 H 8.843792 10.900978 5.825753 3.483337 10.020853 39 H 7.088635 9.347285 4.861747 3.484027 8.221189 40 H 5.504811 7.690529 2.492038 5.631847 6.768309 41 H 3.953465 4.920322 4.918827 10.748126 4.542339 42 H 6.459394 5.753510 8.246826 14.915405 6.336265 43 H 6.033137 5.189937 7.413491 14.629178 6.054669 44 H 3.283956 3.899513 3.763506 10.633275 4.107162 45 H 2.619191 4.195461 2.695979 8.930537 3.815040 46 H 5.622616 7.075335 2.924493 9.531889 6.711383 47 H 6.651652 7.841267 3.442855 10.486658 7.717980 48 H 5.879076 6.795461 4.132712 11.228073 6.760471 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892138 2.503746 1.499663 2.477768 17 C 7.053990 4.644565 4.772092 3.903874 4.682844 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730325 8.835642 8.880664 8.881277 9.192113 20 C 7.544535 5.242682 5.249535 4.912653 5.438129 21 C 8.531841 6.310354 6.508814 6.131026 6.724968 22 C 9.485884 7.381367 7.567699 7.321288 7.829313 23 C 9.564048 7.548436 7.584621 7.508221 7.869322 24 C 8.698115 6.686298 6.540812 6.558143 6.809201 25 C 7.652307 5.486149 5.286635 5.199986 5.509004 26 C 3.290233 2.527701 1.516850 2.516212 3.004205 27 C 4.024052 3.636015 2.525888 3.554997 3.567800 28 C 4.604449 4.771118 3.793533 4.696152 4.571909 29 C 4.615527 5.106206 4.334308 5.072641 5.081044 30 C 3.981936 4.383946 3.832050 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118620 6.635641 7.563237 33 H 1.077240 2.824274 3.703228 4.709220 5.898728 34 H 4.706203 2.637008 1.919494 2.478743 3.008485 35 H 4.633973 2.753437 2.157452 1.089591 2.153817 36 H 7.918463 5.584712 5.821820 4.936868 5.688533 37 H 8.708458 6.490277 6.815686 6.306890 7.008873 38 H 10.312387 8.254303 8.534745 8.253610 8.805088 39 H 9.001238 7.130248 6.869237 7.025202 7.145067 40 H 7.109530 4.979123 4.551650 4.566328 4.737918 41 H 4.533136 3.895092 2.722534 3.780233 3.653969 42 H 5.438912 6.153210 5.413662 6.115910 6.037269 43 H 4.436851 5.042089 4.676263 5.095518 5.453606 44 H 2.638817 1.086271 2.183353 2.663771 4.134487 45 H 3.272221 1.087342 2.157241 2.846670 4.213364 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686070 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598113 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708397 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195420 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446478 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257516 6.734457 27 C 4.827998 7.187675 6.529843 10.533347 7.362478 28 C 6.071487 8.466738 7.874487 11.876151 8.738686 29 C 6.522989 8.911737 8.507678 12.897964 9.517527 30 C 5.829316 8.135356 7.910534 12.681642 9.046930 31 C 4.500260 6.782287 6.560240 11.425891 7.714578 32 H 7.059793 8.502700 7.734112 10.106520 8.040411 33 H 5.473841 7.181831 7.017166 11.439856 8.010379 34 H 2.469332 4.213052 3.202400 7.087678 3.801854 35 H 2.117664 4.260011 4.326822 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825421 2.718322 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102203 6.268088 9.800303 6.919754 42 H 7.580172 9.971499 9.579679 13.920241 10.585969 43 H 6.474827 8.685090 8.601756 13.554556 9.808967 44 H 3.044473 4.662456 4.599495 9.534993 5.743877 45 H 2.632090 3.930140 3.455480 7.854070 4.314698 46 H 2.745148 4.782149 4.140264 8.473056 5.014227 47 H 2.699053 4.526418 4.395799 9.382491 5.560955 48 H 3.427902 5.713562 5.374887 10.150473 6.474969 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.998999 7.884257 6.673727 27 C 8.706274 9.618471 9.368539 8.137979 7.045789 28 C 10.083270 10.999943 10.732041 9.483131 8.411864 29 C 10.820283 11.833696 11.693542 10.504171 9.355619 30 C 10.279731 11.387007 11.407197 10.315791 9.085076 31 C 8.923789 10.050470 10.126110 9.084361 7.825473 32 H 8.968586 9.532319 9.245845 8.346914 7.705946 33 H 8.977991 10.028284 10.214280 9.379852 8.252112 34 H 5.148611 6.027080 5.843525 4.702645 3.516914 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909716 4.235070 5.267346 5.289224 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086422 8.704385 7.417407 6.422627 42 H 11.894829 12.899575 12.733647 11.524867 10.396043 43 H 10.990772 12.148255 12.253186 11.211725 9.951177 44 H 6.708161 7.877773 8.206342 7.444976 6.197165 45 H 5.311044 6.356361 6.568016 5.796255 4.630530 46 H 6.362421 7.338234 7.212561 6.061854 4.842139 47 H 6.749070 7.894653 8.044980 7.085639 5.785039 48 H 7.780548 8.868214 8.852697 7.736781 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137117 5.136025 5.710458 6.256647 6.252329 33 H 3.395661 4.310103 4.740004 4.451036 3.559716 34 H 3.181703 3.591620 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326449 9.154171 10.513560 11.135996 10.473263 38 H 10.034363 10.646033 12.028419 12.830124 12.335303 39 H 8.099994 8.171440 9.468242 10.583397 10.535070 40 H 5.844686 6.096456 7.444656 8.443684 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443717 4.433326 5.668798 6.124720 5.451710 46 H 3.360041 3.611567 4.716427 5.485156 5.324313 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038786 3.795161 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715410 0.000000 33 H 2.933269 4.152841 0.000000 34 H 4.416138 5.390224 5.247605 0.000000 35 H 2.804532 7.004063 4.398963 3.488094 0.000000 36 H 7.763938 9.350266 8.015634 5.249464 5.199872 37 H 9.099213 9.418000 9.050793 5.696291 6.829032 38 H 10.984207 10.354146 10.832732 7.057165 8.936679 39 H 9.376431 8.350506 9.752221 4.963189 8.037913 40 H 7.066505 7.169798 7.724121 2.689795 5.584950 41 H 3.358345 5.063928 5.009570 3.154516 4.414018 42 H 3.376745 6.939980 5.224831 6.904382 5.947381 43 H 2.129402 6.930868 3.786201 6.532395 4.530778 44 H 2.972310 5.153516 2.540639 3.533885 2.451022 45 H 4.130950 4.682948 3.704676 2.395970 3.255692 46 H 4.353309 7.438582 6.392972 2.552150 3.054041 47 H 4.500931 8.579364 6.691773 3.836272 2.508405 48 H 3.199534 7.594386 5.775810 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685994 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942338 2.465913 0.000000 41 H 8.175458 8.844511 10.137677 7.346913 5.421282 42 H 10.993847 12.213991 13.900780 11.565368 9.465192 43 H 9.610822 11.099767 13.062885 11.484741 9.181683 44 H 5.522403 6.720052 8.685346 7.982336 5.776439 45 H 4.826685 5.504139 7.207109 6.317748 4.271529 46 H 5.799776 6.801716 8.358186 6.287580 3.971227 47 H 5.429607 6.936232 8.818148 7.500431 5.133888 48 H 6.718162 8.072206 9.856828 7.990605 5.625310 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715953 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371171 6.436793 6.187903 4.651743 4.332314 47 H 4.719874 6.816331 6.074716 4.766472 4.906616 48 H 3.315583 5.103892 4.705188 4.427659 4.777174 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841783304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443252496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2727 373. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000017 0.000005936 0.000002339 2 9 0.000002927 0.000004422 0.000002096 3 9 -0.000002937 -0.000002558 -0.000001295 4 8 -0.000001095 -0.000001405 -0.000000685 5 7 0.000004994 -0.000001370 0.000000082 6 7 0.000004818 -0.000003804 -0.000000951 7 7 0.000007658 -0.000003160 -0.000000410 8 7 -0.000001528 0.000001275 0.000000493 9 7 -0.000003723 -0.000007612 -0.000003429 10 6 0.000006355 -0.000004995 -0.000001115 11 6 0.000006599 -0.000000902 0.000000336 12 6 0.000003216 0.000000582 0.000000610 13 6 0.000000291 0.000000765 0.000000442 14 6 -0.000001182 0.000003248 0.000001084 15 6 -0.000004196 0.000003453 0.000000865 16 6 -0.000000828 0.000003227 0.000001264 17 6 -0.000000147 0.000004172 0.000001624 18 6 -0.000001076 0.000001831 0.000000431 19 6 -0.000003103 -0.000006119 -0.000002583 20 6 -0.000001667 -0.000000196 -0.000000297 21 6 -0.000000850 0.000000049 -0.000000154 22 6 -0.000001488 -0.000001813 -0.000000837 23 6 -0.000002766 -0.000004022 -0.000001948 24 6 -0.000003518 -0.000004298 -0.000002239 25 6 -0.000003046 -0.000002383 -0.000001267 26 6 0.000000148 0.000000812 0.000000415 27 6 -0.000001238 -0.000000967 -0.000000630 28 6 -0.000001489 -0.000000780 -0.000000542 29 6 -0.000000098 0.000000948 0.000000424 30 6 0.000001435 0.000002760 0.000001141 31 6 0.000001375 0.000002763 0.000001149 32 1 0.000006809 -0.000006921 -0.000001928 33 1 0.000007046 0.000000910 0.000001148 34 1 -0.000001395 -0.000001213 -0.000000637 35 1 -0.000000166 0.000004939 0.000001888 36 1 0.000000157 0.000005077 0.000001989 37 1 0.000000223 0.000001690 0.000000693 38 1 -0.000000738 -0.000001677 -0.000000721 39 1 -0.000004542 -0.000006020 -0.000002860 40 1 -0.000003616 -0.000002602 -0.000001398 41 1 -0.000002412 -0.000002381 -0.000001192 42 1 -0.000000265 0.000000997 0.000000394 43 1 0.000002452 0.000004226 0.000001952 44 1 0.000004189 0.000002426 0.000001423 45 1 0.000003248 0.000000082 0.000000406 46 1 -0.000005242 0.000001815 0.000000111 47 1 -0.000005190 0.000005198 0.000001440 48 1 -0.000004415 0.000003595 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007658 RMS 0.000002882 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 0.000000035 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.32D-11 DEPred=-2.86D-11 R=-8.11D-01 Trust test=-8.11D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.44219995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 -0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 -0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 -0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13377 D102 -0.00894 0.00000 0.00000 -0.00000 -0.00000 -0.00894 D103 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 -0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.078364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902672 8.103454 6.707372 2 9 0 -1.697017 11.031322 3.033296 3 9 0 2.321710 9.168310 -0.073658 4 8 0 1.177111 8.315105 4.493247 5 7 0 1.079475 11.286968 4.980483 6 7 0 2.365743 11.070384 5.323400 7 7 0 2.157501 13.025869 4.211455 8 7 0 -0.480709 7.326347 6.511794 9 7 0 3.577532 4.015258 12.028136 10 6 0 2.968050 12.140485 4.842018 11 6 0 0.976223 12.449073 4.316274 12 6 0 0.046913 10.313931 5.241096 13 6 0 0.063433 9.133619 4.239872 14 6 0 -1.258348 8.319580 4.396128 15 6 0 -1.263056 7.089956 3.487270 16 6 0 -1.428184 7.895645 5.824562 17 6 0 -2.170566 7.374912 8.072497 18 6 0 -0.877299 7.027788 7.795512 19 6 0 2.820977 4.525260 11.312724 20 6 0 0.069026 6.385150 8.712400 21 6 0 -0.209742 6.269796 10.078404 22 6 0 0.686085 5.658950 10.933822 23 6 0 1.889902 5.153151 10.432319 24 6 0 2.181751 5.265460 9.070237 25 6 0 1.275979 5.876052 8.223163 26 6 0 0.193144 9.629454 2.812232 27 6 0 1.221586 9.170880 1.995455 28 6 0 1.318269 9.627104 0.694065 29 6 0 0.425116 10.532905 0.153625 30 6 0 -0.603146 11.000345 0.960296 31 6 0 -0.697125 10.542539 2.259194 32 1 0 4.028904 12.289742 4.956962 33 1 0 0.035992 12.825301 3.949034 34 1 0 0.990445 7.853053 5.328568 35 1 0 -2.085186 8.975587 4.125569 36 1 0 -2.727355 7.232388 8.982271 37 1 0 -1.128261 6.670845 10.482306 38 1 0 0.463919 5.576482 11.987653 39 1 0 3.111296 4.873510 8.683817 40 1 0 1.495400 5.957750 7.169210 41 1 0 1.937484 8.463549 2.382151 42 1 0 0.535761 10.864224 -0.867931 43 1 0 -1.327378 11.713785 0.596270 44 1 0 -0.907555 10.831624 5.209919 45 1 0 0.199383 9.921317 6.243553 46 1 0 -0.412909 6.452163 3.721846 47 1 0 -2.178806 6.518857 3.627765 48 1 0 -1.198152 7.387787 2.442303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850242 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646695 4.215436 4.784839 0.000000 5 N 5.382787 3.400853 5.619271 3.013122 0.000000 6 N 6.202761 4.663917 5.722593 3.113449 1.348698 7 N 7.487664 4.497064 5.768009 4.819945 2.185708 8 N 2.551088 5.225533 7.390167 2.792945 4.523893 9 N 9.328285 12.567942 13.213041 9.001403 10.430123 10 C 7.364953 5.124897 5.780611 4.238235 2.077108 11 C 6.296632 3.286680 5.643160 4.142628 1.342506 12 C 3.966891 2.903502 5.893536 2.414939 1.442534 13 C 3.993441 2.855921 4.869042 1.405148 2.493544 14 C 2.844708 3.066478 5.789313 2.437398 3.822601 15 C 3.752942 3.991088 5.463544 2.909879 5.033096 16 C 1.731084 4.206651 7.104251 2.955657 4.301383 17 C 1.711817 6.243968 9.474000 4.990184 5.952101 18 C 2.538353 6.275262 8.760099 4.096674 5.467538 19 C 8.171468 11.458187 12.306782 7.973111 9.426071 20 C 3.975386 7.547056 9.487644 4.770098 6.243079 21 C 4.688073 8.632361 10.856979 6.107424 7.267936 22 C 6.059509 9.846820 11.668569 6.984074 8.201926 23 C 6.748946 10.107642 11.255377 6.765989 8.246394 24 C 6.284003 9.205143 9.942970 5.590928 7.362042 25 C 4.971928 7.896217 8.987200 4.457694 6.311229 26 C 5.204313 2.363644 3.615496 2.349790 2.869538 27 C 6.352248 3.613391 2.343398 2.640699 3.661750 28 C 7.503180 4.066421 1.344167 4.021822 4.602777 29 C 7.741318 3.611699 2.347519 4.931171 4.929031 30 C 6.834375 2.344107 3.602805 4.781377 4.367524 31 C 5.531713 1.355701 4.055129 3.669497 3.334051 32 H 8.284665 6.170112 6.161573 4.913806 3.115324 33 H 6.208060 2.657114 5.897469 4.684035 2.125843 34 H 4.137651 4.753117 5.717186 0.972676 3.452661 35 H 2.845102 2.360039 6.090270 3.348732 4.011040 36 H 2.442264 7.133288 10.547545 6.047187 6.851706 37 H 4.410332 8.650144 11.382795 6.624739 7.513505 38 H 6.752842 10.705393 12.721157 8.010919 9.060298 39 H 7.106805 9.641935 9.785812 5.757302 7.679546 40 H 4.915320 7.282750 7.965528 3.580393 5.776166 41 H 6.501101 4.497448 2.583663 2.248762 3.931820 42 H 8.765266 4.498087 2.587781 5.970893 5.888827 43 H 7.270599 2.557632 4.499343 5.745425 5.019605 44 H 3.696724 2.323966 6.411782 3.345492 2.051406 45 H 3.625258 3.890269 6.706598 2.568937 2.057890 46 H 4.223630 4.805386 5.409386 2.567835 5.214089 47 H 3.538208 4.576883 6.401155 3.903555 5.931368 48 H 4.648482 3.724713 4.678649 3.272333 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688517 0.000000 9 N 9.807992 12.012831 7.606750 0.000000 10 C 1.318946 1.355915 6.152886 10.864210 0.000000 11 C 2.201330 1.318749 5.760667 11.720446 2.083028 12 C 2.440485 3.587388 3.289182 9.909715 3.468227 13 C 3.197769 4.419903 2.953633 9.960098 4.223816 14 C 4.643360 5.818186 2.463184 10.008020 5.714943 15 C 5.690638 6.889102 3.133001 10.287441 6.726473 16 C 4.972325 6.463625 1.301575 8.865603 6.189582 17 C 6.464685 8.097724 2.300820 7.744351 7.716998 18 C 5.742059 7.617903 1.376354 6.843681 7.046240 19 C 8.883574 11.096332 6.464994 1.159436 9.994164 20 C 6.221868 8.289716 2.455754 5.377741 7.517185 21 C 7.231102 9.255780 3.729668 4.819527 8.484285 22 C 7.973814 10.081011 4.867849 3.501387 9.183014 23 C 7.832057 10.037452 5.070808 2.586412 9.013140 24 C 6.911569 9.155998 4.228661 3.501482 8.109381 25 C 6.047917 8.245652 2.849227 4.820530 7.316991 26 C 3.619728 4.165592 4.409664 11.309560 4.257395 27 C 3.999053 4.543956 5.166955 11.523263 4.468961 28 C 4.960948 4.962655 6.509668 12.847500 5.122927 29 C 5.548106 5.067742 7.178359 13.907604 5.570624 30 C 5.277867 4.721647 6.658257 13.739235 5.396399 31 C 4.364532 4.257598 5.336228 12.502412 4.760034 32 H 2.094568 2.144718 6.883996 10.893683 1.077452 33 H 3.224338 2.147066 6.088777 12.467207 3.140598 34 H 3.498956 5.419224 1.960035 8.142843 4.746549 35 H 5.062978 5.866222 3.314877 10.914293 6.005420 36 H 7.352360 8.954715 3.340584 7.705765 8.583050 37 H 7.627472 9.513472 4.076024 5.620162 8.860563 38 H 8.843764 10.900956 5.825751 3.483338 10.020823 39 H 7.088688 9.347337 4.861748 3.484027 8.221244 40 H 5.504865 7.690579 2.492039 5.631847 6.768363 41 H 3.953472 4.920318 4.918825 10.748120 4.542343 42 H 6.459406 5.753513 8.246825 14.915403 6.336276 43 H 6.033147 5.189942 7.413493 14.629183 6.054680 44 H 3.283955 3.899514 3.763514 10.633293 4.107162 45 H 2.619189 4.195461 2.695987 8.930555 3.815039 46 H 5.622620 7.075333 2.924484 9.531871 6.711384 47 H 6.651654 7.841266 3.442848 10.486642 7.717981 48 H 5.879081 6.795460 4.132706 11.228059 6.760474 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439660 1.547857 0.000000 14 C 4.695998 2.528856 1.560186 0.000000 15 C 5.867006 3.896915 2.550008 1.529059 0.000000 16 C 5.365614 2.892136 2.503745 1.499663 2.477768 17 C 7.053978 4.644554 4.772087 3.903874 4.682850 18 C 6.703057 4.263560 4.238168 3.656464 4.325924 19 C 10.730342 8.835656 8.880667 8.881275 9.192101 20 C 7.544541 5.242687 5.249535 4.912652 5.438123 21 C 8.531830 6.310345 6.508806 6.131023 6.724966 22 C 9.485879 7.381363 7.567694 7.321285 7.829308 23 C 9.564062 7.548447 7.584623 7.508218 7.869311 24 C 8.698147 6.686323 6.540821 6.558141 6.809185 25 C 7.652336 5.486174 5.286645 5.199985 5.508988 26 C 3.290229 2.527701 1.516850 2.516213 3.004205 27 C 4.024047 3.636015 2.525889 3.554998 3.567801 28 C 4.604444 4.771118 3.793533 4.696152 4.571910 29 C 4.615524 5.106206 4.334308 5.072641 5.081045 30 C 3.981935 4.383947 3.832051 4.406896 4.702364 31 C 3.265968 3.081816 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118622 6.635643 7.563241 33 H 1.077240 2.824273 3.703222 4.709217 5.898723 34 H 4.706203 2.637011 1.919494 2.478741 3.008481 35 H 4.633973 2.753437 2.157453 1.089591 2.153817 36 H 7.918448 5.584699 5.821814 4.936869 5.688540 37 H 8.708428 6.490254 6.815671 6.306886 7.008876 38 H 10.312372 8.254293 8.534736 8.253607 8.805086 39 H 9.001285 7.130284 6.869253 7.025201 7.145046 40 H 7.109576 4.979162 4.551670 4.566328 4.737895 41 H 4.533130 3.895092 2.722534 3.780234 3.653971 42 H 5.438910 6.153211 5.413663 6.115910 6.037269 43 H 4.436852 5.042090 4.676264 5.095519 5.453605 44 H 2.638818 1.086271 2.183352 2.663771 4.134487 45 H 3.272222 1.087342 2.157241 2.846668 4.213363 46 H 6.184333 4.175262 2.772266 2.157932 1.088373 47 H 6.752460 4.686070 3.498469 2.163383 1.088343 48 H 5.818617 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222901 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586480 2.530786 1.466015 4.218306 0.000000 21 C 4.714144 3.014925 2.496354 3.708397 1.398922 22 C 5.964686 4.392284 3.763892 2.446750 2.417198 23 C 6.305742 5.195419 4.257278 1.426976 2.791331 24 C 5.521223 4.938414 3.753467 2.446478 2.417718 25 C 4.140597 3.761377 2.479111 3.709048 1.398310 26 C 3.835223 6.191969 5.722551 10.257518 6.734456 27 C 4.827998 7.187672 6.529840 10.533344 7.362475 28 C 6.071487 8.466735 7.874485 11.876147 8.738683 29 C 6.522989 8.911735 8.507676 12.897962 9.517526 30 C 5.829317 8.135353 7.910533 12.681645 9.046931 31 C 4.500260 6.782284 6.560239 11.425895 7.714579 32 H 7.059790 8.502679 7.734103 10.106532 8.040407 33 H 5.473840 7.181823 7.017168 11.439876 8.010386 34 H 2.469330 4.213046 3.202396 7.087678 3.801851 35 H 2.117665 4.260011 4.326822 9.773998 5.691223 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825419 2.718324 2.721995 4.570515 2.155849 38 H 6.851442 5.050080 4.634566 2.667642 3.396640 39 H 6.157557 5.876121 4.619404 2.667718 3.397246 40 H 3.756442 4.032813 2.677114 4.580162 2.144446 41 H 4.847724 7.102200 6.268085 9.800297 6.919750 42 H 7.580172 9.971498 9.579677 13.920238 10.585967 43 H 6.474827 8.685088 8.601756 13.554561 9.808968 44 H 3.044473 4.662447 4.599497 9.535009 5.743885 45 H 2.632086 3.930124 3.455478 7.854087 4.314704 46 H 2.745148 4.782153 4.140260 8.473039 5.014218 47 H 2.699055 4.526427 4.395798 9.382475 5.560948 48 H 3.427902 5.713567 5.374885 10.150460 6.474963 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015415 9.053625 8.999000 7.884264 6.673735 27 C 8.706264 9.618462 9.368536 8.137982 7.045793 28 C 10.083261 10.999934 10.732037 9.483132 8.411867 29 C 10.820276 11.833689 11.693540 10.504175 9.355623 30 C 10.279725 11.387003 11.407199 10.315798 9.085083 31 C 8.923783 10.050467 10.126113 9.084370 7.825482 32 H 8.968558 9.532298 9.245853 8.346948 7.705977 33 H 8.977984 10.028284 10.214296 9.379882 8.252140 34 H 5.148601 6.027072 5.843524 4.702652 3.516923 35 H 6.802561 8.064263 8.377794 7.511427 6.139611 36 H 2.909719 4.235071 5.267345 5.289221 4.294482 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140032 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400161 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285858 9.086411 8.704379 7.417408 6.422628 42 H 11.894822 12.899568 12.733644 11.524870 10.396046 43 H 10.990768 12.148252 12.253189 11.211734 9.951185 44 H 6.708156 7.877773 8.206356 7.445001 6.197189 45 H 5.311033 6.356357 6.568030 5.796285 4.630560 46 H 6.362417 7.338227 7.212546 6.061832 4.842118 47 H 6.749072 7.894651 8.044966 7.085616 5.785017 48 H 7.780546 8.868209 8.852685 7.736765 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137125 5.136035 5.710470 6.256660 6.252341 33 H 3.395652 4.310092 4.739991 4.451024 3.559706 34 H 3.181703 3.591620 4.973263 5.855018 5.614871 35 H 2.709831 3.938307 4.876802 4.950070 4.039188 36 H 7.234958 8.256359 9.528698 9.938635 9.113827 37 H 8.326435 9.154157 10.513546 11.135984 10.473251 38 H 10.034353 10.646021 12.028407 12.830114 12.335295 39 H 8.100007 8.171449 9.468249 10.583406 10.535082 40 H 5.844702 6.096468 7.444666 8.443695 8.269358 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899250 4.198105 5.176688 5.237494 4.263851 45 H 3.443717 4.433327 5.668799 6.124721 5.451711 46 H 3.360041 3.611568 4.716428 5.485157 5.324313 47 H 3.995880 4.610892 5.522439 5.912921 5.448103 48 H 2.664137 3.038787 3.795162 4.214833 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715420 0.000000 33 H 2.933261 4.152841 0.000000 34 H 4.416138 5.390226 5.247603 0.000000 35 H 2.804533 7.004066 4.398961 3.488093 0.000000 36 H 7.763935 9.350239 8.015624 5.249457 5.199873 37 H 9.099201 9.417950 9.050771 5.696275 6.829030 38 H 10.984200 10.354110 10.832723 7.057153 8.936678 39 H 9.376445 8.350566 9.752263 4.963203 8.037915 40 H 7.066521 7.169854 7.724161 2.689818 5.584952 41 H 3.358345 5.063936 5.009558 3.154515 4.414018 42 H 3.376744 6.939995 5.224820 6.904382 5.947382 43 H 2.129402 6.930881 3.786194 6.532395 4.530778 44 H 2.972310 5.153515 2.540641 3.533888 2.451021 45 H 4.130951 4.682946 3.704678 2.395974 3.255690 46 H 4.353310 7.438585 6.392966 2.552146 3.054042 47 H 4.500931 8.579367 6.691769 3.836269 2.508405 48 H 3.199534 7.594392 5.775804 3.651980 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263302 0.000000 38 H 4.685998 2.449232 0.000000 39 H 6.304223 4.943564 4.291632 0.000000 40 H 4.769019 4.285873 4.942338 2.465913 0.000000 41 H 8.175455 8.844495 10.137663 7.346918 5.421292 42 H 10.993845 12.213979 13.900770 11.565376 9.465201 43 H 9.610820 11.099756 13.062879 11.484754 9.181697 44 H 5.522392 6.720034 8.685340 7.982371 5.776475 45 H 4.826667 5.504111 7.207097 6.317791 4.271576 46 H 5.799782 6.801718 8.358181 6.287552 3.971197 47 H 5.429619 6.936244 8.818151 7.500400 5.133855 48 H 6.718169 8.072208 9.856826 7.990584 5.625290 41 42 43 44 45 41 H 0.000000 42 H 4.276809 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715953 0.000000 45 H 4.478449 7.181603 6.118475 1.767023 0.000000 46 H 3.371173 6.436794 6.187903 4.651743 4.332313 47 H 4.719875 6.816331 6.074715 4.766471 4.906614 48 H 3.315583 5.103892 4.705188 4.427658 4.777173 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704163 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841560868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443030055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1635 1379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 1520. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000199 0.000005866 0.000002323 2 9 0.000003046 0.000004359 0.000002026 3 9 -0.000002845 -0.000002598 -0.000001391 4 8 -0.000001086 -0.000001384 -0.000000703 5 7 0.000004888 -0.000001275 0.000000108 6 7 0.000004619 -0.000003851 -0.000001066 7 7 0.000007772 -0.000003199 -0.000000295 8 7 -0.000001536 0.000001416 0.000000157 9 7 -0.000003693 -0.000007604 -0.000003404 10 6 0.000006469 -0.000004766 -0.000001224 11 6 0.000006621 -0.000001161 0.000000418 12 6 0.000003312 0.000000655 0.000000596 13 6 0.000000120 0.000000765 0.000000234 14 6 -0.000001180 0.000003315 0.000001163 15 6 -0.000004211 0.000003500 0.000000898 16 6 -0.000000891 0.000003272 0.000001127 17 6 -0.000000409 0.000004208 0.000001604 18 6 -0.000001105 0.000001812 0.000000658 19 6 -0.000003455 -0.000005904 -0.000002906 20 6 -0.000001614 -0.000000244 -0.000000213 21 6 -0.000000873 -0.000000001 -0.000000007 22 6 -0.000001224 -0.000001961 -0.000000962 23 6 -0.000002622 -0.000004103 -0.000001864 24 6 -0.000003510 -0.000004331 -0.000001843 25 6 -0.000002917 -0.000002412 -0.000001299 26 6 0.000000170 0.000000869 0.000000287 27 6 -0.000001431 -0.000000911 -0.000000415 28 6 -0.000001406 -0.000000895 -0.000000399 29 6 -0.000000142 0.000001026 0.000000305 30 6 0.000001296 0.000002797 0.000001335 31 6 0.000001446 0.000002655 0.000001304 32 1 0.000006791 -0.000006936 -0.000001936 33 1 0.000007070 0.000000930 0.000001177 34 1 -0.000001356 -0.000001258 -0.000000591 35 1 -0.000000112 0.000004884 0.000001916 36 1 0.000000161 0.000005063 0.000002011 37 1 0.000000195 0.000001662 0.000000678 38 1 -0.000000776 -0.000001684 -0.000000757 39 1 -0.000004573 -0.000005959 -0.000002877 40 1 -0.000003606 -0.000002560 -0.000001460 41 1 -0.000002418 -0.000002375 -0.000001230 42 1 -0.000000250 0.000001017 0.000000319 43 1 0.000002463 0.000004236 0.000001931 44 1 0.000004211 0.000002421 0.000001418 45 1 0.000003238 0.000000084 0.000000422 46 1 -0.000005239 0.000001798 0.000000098 47 1 -0.000005188 0.000005181 0.000001429 48 1 -0.000004418 0.000003580 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007772 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000055 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.36D-11 DEPred=-5.08D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.83617049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 -0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 -0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 -0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 -0.00000 0.00000 -0.00000 -0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 -0.00000 0.00000 -0.00000 -0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 0.00000 0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 -0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 -0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 -0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08968 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 -0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 -0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 -0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12112 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24526 0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34613 0.00000 0.00000 0.00002 0.00002 -1.34611 D15 2.79843 0.00000 0.00000 0.00002 0.00002 2.79845 D16 0.75154 0.00000 0.00000 0.00002 0.00002 0.75156 D17 1.70919 0.00000 0.00000 0.00001 0.00001 1.70920 D18 -0.42944 0.00000 0.00000 0.00001 0.00001 -0.42942 D19 -2.47633 0.00000 0.00000 0.00001 0.00001 -2.47632 D20 -0.00290 0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13828 0.00000 0.00000 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-0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.775047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902691 8.103412 6.707357 2 9 0 -1.697002 11.031341 3.033318 3 9 0 2.321680 9.168301 -0.073677 4 8 0 1.177103 8.315082 4.493230 5 7 0 1.079503 11.286947 4.980479 6 7 0 2.365776 11.070341 5.323365 7 7 0 2.157535 13.025846 4.211454 8 7 0 -0.480711 7.326356 6.511797 9 7 0 3.577547 4.015324 12.028164 10 6 0 2.968086 12.140442 4.841987 11 6 0 0.976252 12.449063 4.316289 12 6 0 0.046935 10.313918 5.241099 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258355 8.319586 4.396129 15 6 0 -1.263084 7.089968 3.487263 16 6 0 -1.428190 7.895642 5.824561 17 6 0 -2.170586 7.374869 8.072482 18 6 0 -0.877309 7.027775 7.795508 19 6 0 2.820987 4.525310 11.312746 20 6 0 0.069021 6.385151 8.712402 21 6 0 -0.209781 6.269737 10.078394 22 6 0 0.686050 5.658907 10.933819 23 6 0 1.889907 5.153184 10.432334 24 6 0 2.181790 5.265552 9.070265 25 6 0 1.276013 5.876127 8.223184 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221570 9.170871 1.995444 28 6 0 1.318250 9.627103 0.694056 29 6 0 0.425104 10.532918 0.153629 30 6 0 -0.603147 11.000366 0.960310 31 6 0 -0.697122 10.542552 2.259206 32 1 0 4.028945 12.289683 4.956910 33 1 0 0.036018 12.825309 3.949075 34 1 0 0.990442 7.853037 5.328556 35 1 0 -2.085188 8.975603 4.125579 36 1 0 -2.727382 7.232328 8.982249 37 1 0 -1.128333 6.670725 10.482283 38 1 0 0.463857 5.576393 11.987639 39 1 0 3.111366 4.873661 8.683858 40 1 0 1.495462 5.957869 7.169241 41 1 0 1.937462 8.463529 2.382130 42 1 0 0.535745 10.864242 -0.867926 43 1 0 -1.327372 11.713816 0.596294 44 1 0 -0.907528 10.831621 5.209934 45 1 0 0.199411 9.921298 6.243553 46 1 0 -0.412942 6.452165 3.721827 47 1 0 -2.178838 6.518877 3.627761 48 1 0 -1.198186 7.387805 2.442297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850260 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646707 4.215435 4.784839 0.000000 5 N 5.382832 3.400846 5.619267 3.013125 0.000000 6 N 6.202810 4.663904 5.722567 3.113442 1.348698 7 N 7.487708 4.497056 5.768011 4.819953 2.185708 8 N 2.551088 5.225524 7.390171 2.792944 4.523879 9 N 9.328286 12.567920 13.213059 9.001404 10.430081 10 C 7.365001 5.124884 5.780590 4.238235 2.077108 11 C 6.296673 3.286676 5.643171 4.142638 1.342506 12 C 3.966931 2.903499 5.893535 2.414940 1.442534 13 C 3.993457 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066477 5.789312 2.437397 3.822601 15 C 3.752917 3.991087 5.463542 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955659 4.301389 17 C 1.711817 6.243977 9.474005 4.990197 5.952135 18 C 2.538354 6.275260 8.760105 4.096682 5.467544 19 C 8.171469 11.458167 12.306799 7.973112 9.426033 20 C 3.975386 7.547047 9.487654 4.770104 6.243070 21 C 4.688071 8.632369 10.857003 6.107449 7.267970 22 C 6.059508 9.846822 11.668594 6.984094 8.201944 23 C 6.748948 10.107625 11.255393 6.765992 8.246364 24 C 6.284006 9.205112 9.942972 5.590910 7.361969 25 C 4.971931 7.896187 8.987199 4.457672 6.311159 26 C 5.204323 2.363643 3.615496 2.349790 2.869534 27 C 6.352253 3.613391 2.343398 2.640698 3.661747 28 C 7.503184 4.066421 1.344167 4.021821 4.602772 29 C 7.741323 3.611699 2.347519 4.931170 4.929024 30 C 6.834383 2.344107 3.602805 4.781377 4.367516 31 C 5.531726 1.355701 4.055130 3.669497 3.334044 32 H 8.284716 6.170097 6.161541 4.913803 3.115324 33 H 6.208095 2.657120 5.897498 4.684050 2.125844 34 H 4.137664 4.753114 5.717188 0.972676 3.452656 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442263 7.133299 10.547550 6.047201 6.851749 37 H 4.410329 8.650170 11.382828 6.624779 7.513581 38 H 6.752840 10.705403 12.721189 8.010949 9.060339 39 H 7.106809 9.641890 9.785804 5.757266 7.679435 40 H 4.915327 7.282706 7.965511 3.580340 5.776052 41 H 6.501104 4.497448 2.583663 2.248761 3.931819 42 H 8.765270 4.498088 2.587781 5.970892 5.888820 43 H 7.270608 2.557632 4.499344 5.745425 5.019596 44 H 3.696766 2.323965 6.411783 3.345492 2.051405 45 H 3.625308 3.890268 6.706596 2.568938 2.057891 46 H 4.223608 4.805384 5.409381 2.567833 5.214088 47 H 3.538167 4.576884 6.401153 3.903554 5.931368 48 H 4.648459 3.724712 4.678648 3.272334 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851008 6.688505 0.000000 9 N 9.807955 12.012780 7.606753 0.000000 10 C 1.318946 1.355915 6.152876 10.864167 0.000000 11 C 2.201330 1.318749 5.760652 11.720396 2.083028 12 C 2.440485 3.587388 3.289166 9.909680 3.468228 13 C 3.197761 4.419906 2.953628 9.960090 4.223813 14 C 4.643355 5.818186 2.463186 10.008025 5.714940 15 C 5.690630 6.889103 3.133017 10.287474 6.726468 16 C 4.972332 6.463631 1.301575 8.865605 6.189590 17 C 6.464730 8.097759 2.300820 7.744352 7.717042 18 C 5.742075 7.617911 1.376355 6.843682 7.046254 19 C 8.883542 11.096288 6.464996 1.159436 9.994128 20 C 6.221869 8.289707 2.455755 5.377742 7.517184 21 C 7.231154 9.255818 3.729672 4.819526 8.484337 22 C 7.973850 10.081033 4.867853 3.501386 9.183049 23 C 7.832034 10.037419 5.070810 2.586412 9.013114 24 C 6.911489 9.155916 4.228662 3.501481 8.109297 25 C 6.047842 8.245577 2.849226 4.820530 7.316915 26 C 3.619710 4.165592 4.409662 11.309556 4.257382 27 C 3.999031 4.543958 5.166956 11.523270 4.468945 28 C 4.960922 4.962655 6.509670 12.847509 5.122906 29 C 5.548081 5.067736 7.178359 13.907606 5.570601 30 C 5.277845 4.721638 6.658254 13.739228 5.396378 31 C 4.364513 4.257592 5.336223 12.502401 4.760017 32 H 2.094568 2.144718 6.883987 10.893641 1.077452 33 H 3.224338 2.147066 6.088763 12.467154 3.140598 34 H 3.498945 5.419223 1.960036 8.142843 4.746543 35 H 5.062973 5.866220 3.314875 10.914292 6.005416 36 H 7.352416 8.954760 3.340584 7.705766 8.583105 37 H 7.627572 9.513558 4.076031 5.620160 8.860665 38 H 8.843829 10.901007 5.825755 3.483337 10.020890 39 H 7.088559 9.347209 4.861747 3.484027 8.221108 40 H 5.504732 7.690458 2.492037 5.631846 6.768230 41 H 3.953453 4.920325 4.918828 10.748133 4.542331 42 H 6.459379 5.753507 8.246826 14.915407 6.336251 43 H 6.033126 5.189931 7.413489 14.629171 6.054658 44 H 3.283957 3.899512 3.763496 10.633252 4.107162 45 H 2.619195 4.195461 2.695968 8.930513 3.815042 46 H 5.622611 7.075335 2.924506 9.531915 6.711379 47 H 6.651648 7.841267 3.442865 10.486682 7.717977 48 H 5.879069 6.795461 4.132721 11.228094 6.760466 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896915 2.550008 1.529059 0.000000 16 C 5.365619 2.892141 2.503747 1.499663 2.477767 17 C 7.054007 4.644582 4.772099 3.903873 4.682837 18 C 6.703059 4.263562 4.238172 3.656466 4.325929 19 C 10.730298 8.835624 8.880660 8.881281 9.192132 20 C 7.544528 5.242675 5.249534 4.912655 5.438139 21 C 8.531857 6.310366 6.508824 6.131029 6.724971 22 C 9.485891 7.381372 7.567706 7.321291 7.829320 23 C 9.564027 7.548420 7.584618 7.508224 7.869339 24 C 8.698070 6.686264 6.540798 6.558145 6.809226 25 C 7.652266 5.486115 5.286620 5.199987 5.509027 26 C 3.290236 2.527700 1.516850 2.516212 3.004204 27 C 4.024058 3.636014 2.525888 3.554997 3.567799 28 C 4.604454 4.771117 3.793533 4.696151 4.571908 29 C 4.615530 5.106205 4.334308 5.072641 5.081043 30 C 3.981937 4.383944 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118616 6.635638 7.563232 33 H 1.077240 2.824275 3.703235 4.709225 5.898735 34 H 4.706202 2.637005 1.919493 2.478745 3.008490 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918484 5.584732 5.821828 4.936867 5.688524 37 H 8.708498 6.490310 6.815706 6.306895 7.008868 38 H 10.312407 8.254319 8.534757 8.253614 8.805091 39 H 9.001171 7.130199 6.869215 7.025204 7.145099 40 H 7.109466 4.979069 4.551622 4.566329 4.737952 41 H 4.533142 3.895092 2.722534 3.780233 3.653968 42 H 5.438915 6.153209 5.413662 6.115910 6.037268 43 H 4.436850 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846671 4.213366 46 H 6.184337 4.175262 2.772265 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530786 1.466016 4.218307 0.000000 21 C 4.714147 3.014922 2.496354 3.708397 1.398922 22 C 5.964688 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446478 2.417718 25 C 4.140598 3.761381 2.479112 3.709048 1.398310 26 C 3.835224 6.191978 5.722555 10.257514 6.734457 27 C 4.827998 7.187679 6.529846 10.533351 7.362481 28 C 6.071488 8.466741 7.874490 11.876156 8.738689 29 C 6.522989 8.911740 8.507680 12.897965 9.517529 30 C 5.829317 8.135360 7.910535 12.681639 9.046930 31 C 4.500261 6.782292 6.560240 11.425886 7.714577 32 H 7.059797 8.502727 7.734121 10.106498 8.040411 33 H 5.473844 7.181844 7.017165 11.439829 8.010369 34 H 2.469335 4.213059 3.202405 7.087678 3.801857 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598754 2.934347 37 H 4.825424 2.718318 2.721996 4.570514 2.155850 38 H 6.851445 5.050076 4.634566 2.667642 3.396640 39 H 6.157558 5.876125 4.619405 2.667718 3.397246 40 H 3.756443 4.032821 2.677116 4.580161 2.144447 41 H 4.847725 7.102207 6.268092 9.800310 6.919759 42 H 7.580172 9.971502 9.579681 13.920243 10.585971 43 H 6.474828 8.685094 8.601756 13.554551 9.808965 44 H 3.044475 4.662470 4.599494 9.534972 5.743868 45 H 2.632094 3.930161 3.455483 7.854048 4.314690 46 H 2.745149 4.782143 4.140270 8.473081 5.014241 47 H 2.699052 4.526404 4.395801 9.382513 5.560964 48 H 3.427902 5.713556 5.374891 10.150493 6.474979 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015432 9.053639 8.998998 7.884247 6.673716 27 C 8.706286 9.618482 9.368543 8.137974 7.045782 28 C 10.083282 10.999954 10.732045 9.483127 8.411859 29 C 10.820293 11.833704 11.693544 10.504165 9.355612 30 C 10.279739 11.387013 11.407195 10.315780 9.085065 31 C 8.923796 10.050475 10.126106 9.084348 7.825460 32 H 8.968620 9.532343 9.245830 8.346861 7.705899 33 H 8.978000 10.028285 10.214257 9.379811 8.252074 34 H 5.148624 6.027091 5.843526 4.702634 3.516901 35 H 6.802563 8.064264 8.377794 7.511424 6.139609 36 H 2.909713 4.235068 5.267347 5.289227 4.294489 37 H 1.080581 2.125946 3.378638 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141420 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285882 9.086435 8.704391 7.417405 6.422622 42 H 11.894839 12.899585 12.733649 11.524862 10.396037 43 H 10.990779 12.148259 12.253182 11.211713 9.951165 44 H 6.708169 7.877773 8.206324 7.444942 6.197133 45 H 5.311058 6.356366 6.567996 5.796214 4.630488 46 H 6.362428 7.338246 7.212584 6.061886 4.842169 47 H 6.749067 7.894657 8.045000 7.085672 5.785071 48 H 7.780552 8.868223 8.852714 7.736806 6.467264 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137107 5.136012 5.710440 6.256628 6.252313 33 H 3.395673 4.310118 4.740019 4.451050 3.559727 34 H 3.181703 3.591621 4.973264 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950070 4.039188 36 H 7.234968 8.256367 9.528704 9.938641 9.113834 37 H 8.326467 9.154191 10.513578 11.136014 10.473279 38 H 10.034376 10.646049 12.028435 12.830138 12.335314 39 H 8.099976 8.171428 9.468232 10.583384 10.535052 40 H 5.844664 6.096439 7.444642 8.443669 8.269326 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237494 4.263850 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360039 3.611564 4.716424 5.485153 5.324311 47 H 3.995879 4.610890 5.522438 5.912921 5.448104 48 H 2.664137 3.038787 3.795161 4.214832 3.949804 31 32 33 34 35 31 C 0.000000 32 H 5.715399 0.000000 33 H 2.933279 4.152841 0.000000 34 H 4.416138 5.390218 5.247607 0.000000 35 H 2.804533 7.004060 4.398966 3.488095 0.000000 36 H 7.763944 9.350301 8.015650 5.249472 5.199871 37 H 9.099230 9.418065 9.050825 5.696312 6.829035 38 H 10.984217 10.354191 10.832744 7.057180 8.936680 39 H 9.376410 8.350418 9.752161 4.963170 8.037911 40 H 7.066483 7.169715 7.724064 2.689763 5.584949 41 H 3.358345 5.063917 5.009583 3.154517 4.414018 42 H 3.376745 6.939960 5.224845 6.904383 5.947382 43 H 2.129402 6.930853 3.786210 6.532395 4.530778 44 H 2.972310 5.153516 2.540637 3.533882 2.451022 45 H 4.130950 4.682951 3.704673 2.395966 3.255694 46 H 4.353308 7.438576 6.392978 2.552157 3.054041 47 H 4.500932 8.579360 6.691779 3.836277 2.508405 48 H 3.199533 7.594379 5.775819 3.651990 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263285 0.000000 38 H 4.685990 2.449230 0.000000 39 H 6.304231 4.943563 4.291632 0.000000 40 H 4.769031 4.285874 4.942337 2.465911 0.000000 41 H 8.175462 8.844531 10.137696 7.346903 5.421266 42 H 10.993850 12.214008 13.900794 11.565357 9.465179 43 H 9.610827 11.099782 13.062895 11.484721 9.181664 44 H 5.522421 6.720080 8.685356 7.982290 5.776392 45 H 4.826710 5.504177 7.207126 6.317691 4.271465 46 H 5.799769 6.801714 8.358194 6.287620 3.971271 47 H 5.429590 6.936216 8.818145 7.500474 5.133935 48 H 6.718153 8.072203 9.856834 7.990636 5.625341 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246958 4.715952 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371168 6.436790 6.187901 4.651743 4.332316 47 H 4.719873 6.816331 6.074717 4.766472 4.906618 48 H 3.315583 5.103891 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704165 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841967531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443436732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000000 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2242 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2405 1381. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000111 0.000005910 0.000002299 2 9 0.000002862 0.000004486 0.000002114 3 9 -0.000002947 -0.000002550 -0.000001283 4 8 -0.000001207 -0.000001407 -0.000000601 5 7 0.000004876 -0.000001309 -0.000000118 6 7 0.000005074 -0.000003848 -0.000000712 7 7 0.000007361 -0.000003277 -0.000000494 8 7 -0.000001386 0.000001200 0.000000592 9 7 -0.000003568 -0.000007734 -0.000003274 10 6 0.000006398 -0.000005058 -0.000001104 11 6 0.000006656 -0.000000571 0.000000334 12 6 0.000003115 0.000000436 0.000000615 13 6 0.000000481 0.000000810 0.000000459 14 6 -0.000001178 0.000003192 0.000001161 15 6 -0.000004195 0.000003454 0.000000850 16 6 -0.000001117 0.000003379 0.000001097 17 6 0.000000036 0.000004206 0.000001625 18 6 -0.000001188 0.000001703 0.000000647 19 6 -0.000003430 -0.000005880 -0.000002917 20 6 -0.000001727 -0.000000135 -0.000000363 21 6 -0.000000779 0.000000031 -0.000000175 22 6 -0.000001403 -0.000001823 -0.000000861 23 6 -0.000002725 -0.000004082 -0.000001763 24 6 -0.000003551 -0.000004317 -0.000002223 25 6 -0.000003054 -0.000002402 -0.000001228 26 6 0.000000019 0.000000879 0.000000423 27 6 -0.000001251 -0.000000953 -0.000000642 28 6 -0.000001556 -0.000000694 -0.000000662 29 6 -0.000000117 0.000000948 0.000000498 30 6 0.000001493 0.000002706 0.000001144 31 6 0.000001565 0.000002624 0.000001012 32 1 0.000006809 -0.000006928 -0.000001916 33 1 0.000007115 0.000000821 0.000001172 34 1 -0.000001394 -0.000001154 -0.000000720 35 1 -0.000000145 0.000004911 0.000001900 36 1 0.000000178 0.000005060 0.000001982 37 1 0.000000215 0.000001738 0.000000693 38 1 -0.000000735 -0.000001651 -0.000000779 39 1 -0.000004559 -0.000006033 -0.000002877 40 1 -0.000003625 -0.000002623 -0.000001416 41 1 -0.000002386 -0.000002398 -0.000001165 42 1 -0.000000263 0.000000980 0.000000436 43 1 0.000002444 0.000004231 0.000001947 44 1 0.000004237 0.000002424 0.000001458 45 1 0.000003276 0.000000098 0.000000402 46 1 -0.000005248 0.000001812 0.000000105 47 1 -0.000005180 0.000005207 0.000001439 48 1 -0.000004407 0.000003581 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007734 RMS 0.000002884 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 0.000000078 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=-2.78D-11 R=-4.10D-01 Trust test=-4.10D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.18059195D-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: 0.41646 0.58354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 -0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 -0.00000 0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 -0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 -0.00000 0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 -0.00000 0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 -0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19102 0.00000 -0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 -0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 -0.00000 0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 -0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 0.00000 -0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 0.00000 -0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 -0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77037 -0.00000 -0.00000 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2.04020 R50 2.60861 -0.00000 0.00000 -0.00000 0.00000 2.60861 R51 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 A1 1.56211 -0.00000 -0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 -0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 -0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 -0.00000 -0.00000 0.00000 -0.00000 1.95799 A9 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 -0.00000 -0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 -0.00000 -0.00000 0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 -0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 -0.00000 0.00000 1.87789 A17 1.88572 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.654590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103437 6.707366 2 9 0 -1.697010 11.031330 3.033306 3 9 0 2.321698 9.168306 -0.073667 4 8 0 1.177108 8.315095 4.493240 5 7 0 1.079486 11.286960 4.980481 6 7 0 2.365757 11.070367 5.323383 7 7 0 2.157513 13.025861 4.211454 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577537 4.015285 12.028148 10 6 0 2.968064 12.140468 4.842003 11 6 0 0.976233 12.449070 4.316281 12 6 0 0.046923 10.313925 5.241098 13 6 0 0.063433 9.133615 4.239871 14 6 0 -1.258350 8.319582 4.396128 15 6 0 -1.263067 7.089960 3.487267 16 6 0 -1.428186 7.895643 5.824561 17 6 0 -2.170574 7.374895 8.072491 18 6 0 -0.877303 7.027783 7.795510 19 6 0 2.820980 4.525280 11.312733 20 6 0 0.069024 6.385151 8.712401 21 6 0 -0.209758 6.269772 10.078400 22 6 0 0.686070 5.658932 10.933821 23 6 0 1.889903 5.153164 10.432326 24 6 0 2.181767 5.265497 9.070249 25 6 0 1.275993 5.876082 8.223172 26 6 0 0.193143 9.629453 2.812232 27 6 0 1.221579 9.170876 1.995451 28 6 0 1.318261 9.627104 0.694061 29 6 0 0.425112 10.532911 0.153627 30 6 0 -0.603146 11.000354 0.960303 31 6 0 -0.697123 10.542544 2.259200 32 1 0 4.028920 12.289719 4.956936 33 1 0 0.036000 12.825304 3.949053 34 1 0 0.990444 7.853046 5.328563 35 1 0 -2.085186 8.975593 4.125573 36 1 0 -2.727366 7.232364 8.982262 37 1 0 -1.128291 6.670796 10.482297 38 1 0 0.463893 5.576445 11.987647 39 1 0 3.111324 4.873571 8.683834 40 1 0 1.495425 5.957798 7.169223 41 1 0 1.937475 8.463540 2.382142 42 1 0 0.535754 10.864232 -0.867929 43 1 0 -1.327375 11.713798 0.596281 44 1 0 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6.243971 9.474002 4.990190 5.952115 18 C 2.538353 6.275261 8.760102 4.096678 5.467541 19 C 8.171468 11.458178 12.306790 7.973111 9.426056 20 C 3.975386 7.547052 9.487649 4.770101 6.243076 21 C 4.688072 8.632364 10.856989 6.107435 7.267951 22 C 6.059509 9.846820 11.668580 6.984082 8.201934 23 C 6.748947 10.107635 11.255385 6.765990 8.246383 24 C 6.284004 9.205130 9.942972 5.590921 7.362013 25 C 4.971929 7.896204 8.987201 4.457685 6.311201 26 C 5.204317 2.363644 3.615496 2.349790 2.869536 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931170 4.929028 30 C 6.834378 2.344107 3.602805 4.781377 4.367520 31 C 5.531718 1.355701 4.055130 3.669497 3.334047 32 H 8.284687 6.170104 6.161557 4.913806 3.115324 33 H 6.208072 2.657115 5.897484 4.684043 2.125844 34 H 4.137657 4.753116 5.717187 0.972676 3.452659 35 H 2.845102 2.360039 6.090269 3.348731 4.011039 36 H 2.442264 7.133292 10.547547 6.047193 6.851724 37 H 4.410331 8.650154 11.382809 6.624756 7.513536 38 H 6.752841 10.705396 12.721171 8.010931 9.060315 39 H 7.106807 9.641916 9.785810 5.757288 7.679502 40 H 4.915323 7.282732 7.965522 3.580372 5.776120 41 H 6.501102 4.497448 2.583663 2.248761 3.931820 42 H 8.765267 4.498087 2.587781 5.970893 5.888823 43 H 7.270602 2.557632 4.499343 5.745425 5.019600 44 H 3.696740 2.323966 6.411783 3.345492 2.051406 45 H 3.625280 3.890269 6.706596 2.568937 2.057890 46 H 4.223620 4.805386 5.409384 2.567834 5.214089 47 H 3.538191 4.576883 6.401154 3.903554 5.931368 48 H 4.648473 3.724713 4.678648 3.272333 5.180112 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851016 6.688513 0.000000 9 N 9.807979 12.012812 7.606751 0.000000 10 C 1.318946 1.355915 6.152883 10.864196 0.000000 11 C 2.201330 1.318749 5.760661 11.720426 2.083028 12 C 2.440485 3.587388 3.289175 9.909700 3.468228 13 C 3.197765 4.419904 2.953631 9.960095 4.223815 14 C 4.643358 5.818186 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133007 10.287454 6.726471 16 C 4.972329 6.463628 1.301575 8.865604 6.189586 17 C 6.464705 8.097738 2.300820 7.744351 7.717017 18 C 5.742067 7.617907 1.376355 6.843681 7.046248 19 C 8.883564 11.096316 6.464994 1.159436 9.994153 20 C 6.221871 8.289713 2.455755 5.377741 7.517187 21 C 7.231126 9.255796 3.729670 4.819526 8.484308 22 C 7.973831 10.081022 4.867850 3.501386 9.183031 23 C 7.832050 10.037440 5.070809 2.586412 9.013133 24 C 6.911539 9.155966 4.228662 3.501481 8.109350 25 C 6.047888 8.245623 2.849227 4.820530 7.316963 26 C 3.619719 4.165592 4.409663 11.309559 4.257388 27 C 3.999043 4.543957 5.166956 11.523267 4.468953 28 C 4.960935 4.962655 6.509669 12.847504 5.122916 29 C 5.548093 5.067738 7.178359 13.907605 5.570612 30 C 5.277856 4.721642 6.658255 13.739232 5.396387 31 C 4.364522 4.257594 5.336226 12.502407 4.760024 32 H 2.094568 2.144718 6.883994 10.893670 1.077452 33 H 3.224338 2.147066 6.088771 12.467185 3.140598 34 H 3.498953 5.419225 1.960036 8.142843 4.746548 35 H 5.062976 5.866220 3.314876 10.914292 6.005418 36 H 7.352385 8.954733 3.340584 7.705765 8.583074 37 H 7.627515 9.513507 4.076027 5.620161 8.860607 38 H 8.843793 10.900978 5.825753 3.483337 10.020854 39 H 7.088637 9.347287 4.861747 3.484027 8.221192 40 H 5.504813 7.690531 2.492039 5.631846 6.768311 41 H 3.953463 4.920322 4.918827 10.748126 4.542338 42 H 6.459392 5.753509 8.246826 14.915405 6.336263 43 H 6.033136 5.189935 7.413491 14.629178 6.054667 44 H 3.283956 3.899513 3.763505 10.633275 4.107162 45 H 2.619192 4.195461 2.695979 8.930537 3.815040 46 H 5.622616 7.075335 2.924493 9.531889 6.711383 47 H 6.651652 7.841267 3.442855 10.486658 7.717979 48 H 5.879076 6.795460 4.132712 11.228073 6.760470 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439663 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365616 2.892138 2.503746 1.499663 2.477768 17 C 7.053989 4.644565 4.772092 3.903874 4.682845 18 C 6.703057 4.263561 4.238170 3.656465 4.325926 19 C 10.730325 8.835642 8.880664 8.881277 9.192113 20 C 7.544535 5.242682 5.249535 4.912653 5.438129 21 C 8.531841 6.310353 6.508813 6.131025 6.724968 22 C 9.485884 7.381366 7.567699 7.321288 7.829313 23 C 9.564049 7.548436 7.584621 7.508221 7.869323 24 C 8.698116 6.686298 6.540812 6.558143 6.809202 25 C 7.652308 5.486149 5.286635 5.199986 5.509004 26 C 3.290233 2.527701 1.516850 2.516212 3.004205 27 C 4.024053 3.636015 2.525889 3.554998 3.567800 28 C 4.604449 4.771118 3.793533 4.696152 4.571909 29 C 4.615527 5.106206 4.334308 5.072641 5.081045 30 C 3.981935 4.383946 3.832051 4.406896 4.702364 31 C 3.265968 3.081815 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563237 33 H 1.077240 2.824274 3.703228 4.709220 5.898728 34 H 4.706204 2.637008 1.919494 2.478743 3.008485 35 H 4.633972 2.753437 2.157452 1.089591 2.153817 36 H 7.918462 5.584712 5.821820 4.936868 5.688533 37 H 8.708456 6.490276 6.815685 6.306890 7.008873 38 H 10.312386 8.254303 8.534744 8.253610 8.805088 39 H 9.001239 7.130249 6.869237 7.025202 7.145068 40 H 7.109532 4.979124 4.551650 4.566329 4.737918 41 H 4.533137 3.895092 2.722534 3.780234 3.653970 42 H 5.438912 6.153210 5.413662 6.115910 6.037269 43 H 4.436850 5.042089 4.676264 5.095519 5.453606 44 H 2.638817 1.086271 2.183353 2.663771 4.134486 45 H 3.272221 1.087342 2.157241 2.846670 4.213365 46 H 6.184335 4.175262 2.772266 2.157932 1.088373 47 H 6.752462 4.686070 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014924 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938416 3.753467 2.446477 2.417718 25 C 4.140597 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257516 6.734457 27 C 4.827998 7.187675 6.529843 10.533347 7.362478 28 C 6.071487 8.466738 7.874487 11.876151 8.738686 29 C 6.522989 8.911737 8.507678 12.897964 9.517527 30 C 5.829317 8.135356 7.910534 12.681642 9.046930 31 C 4.500260 6.782287 6.560240 11.425891 7.714578 32 H 7.059794 8.502700 7.734113 10.106522 8.040412 33 H 5.473841 7.181830 7.017165 11.439856 8.010378 34 H 2.469332 4.213052 3.202400 7.087678 3.801854 35 H 2.117664 4.260010 4.326822 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598753 2.934347 37 H 4.825421 2.718322 2.721995 4.570515 2.155849 38 H 6.851443 5.050078 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580162 2.144446 41 H 4.847725 7.102203 6.268088 9.800303 6.919754 42 H 7.580172 9.971499 9.579679 13.920241 10.585969 43 H 6.474827 8.685090 8.601756 13.554556 9.808967 44 H 3.044472 4.662455 4.599494 9.534992 5.743877 45 H 2.632090 3.930140 3.455480 7.854070 4.314698 46 H 2.745148 4.782149 4.140264 8.473056 5.014228 47 H 2.699053 4.526418 4.395799 9.382491 5.560955 48 H 3.427902 5.713562 5.374888 10.150473 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015422 9.053631 8.998999 7.884257 6.673727 27 C 8.706274 9.618471 9.368539 8.137980 7.045789 28 C 10.083270 10.999942 10.732041 9.483131 8.411865 29 C 10.820283 11.833695 11.693542 10.504172 9.355619 30 C 10.279730 11.387007 11.407197 10.315791 9.085076 31 C 8.923788 10.050470 10.126110 9.084361 7.825473 32 H 8.968587 9.532320 9.245848 8.346916 7.705949 33 H 8.977990 10.028283 10.214280 9.379853 8.252113 34 H 5.148611 6.027080 5.843525 4.702645 3.516914 35 H 6.802562 8.064263 8.377794 7.511426 6.139610 36 H 2.909716 4.235070 5.267346 5.289223 4.294485 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285869 9.086422 8.704385 7.417408 6.422627 42 H 11.894829 12.899575 12.733647 11.524867 10.396043 43 H 10.990772 12.148255 12.253186 11.211726 9.951177 44 H 6.708160 7.877772 8.206341 7.444976 6.197165 45 H 5.311043 6.356360 6.568015 5.796255 4.630530 46 H 6.362422 7.338235 7.212561 6.061854 4.842139 47 H 6.749071 7.894653 8.044980 7.085639 5.785039 48 H 7.780549 8.868215 8.852697 7.736782 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137116 5.136024 5.710455 6.256644 6.252326 33 H 3.395662 4.310105 4.740006 4.451037 3.559716 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876802 4.950070 4.039188 36 H 7.234962 8.256363 9.528701 9.938637 9.113829 37 H 8.326448 9.154171 10.513559 11.135996 10.473262 38 H 10.034362 10.646033 12.028419 12.830124 12.335303 39 H 8.099995 8.171441 9.468243 10.583397 10.535070 40 H 5.844687 6.096457 7.444657 8.443685 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401015 3.862809 3.370941 2.159085 1.079825 44 H 2.899251 4.198105 5.176688 5.237495 4.263851 45 H 3.443717 4.433326 5.668798 6.124720 5.451711 46 H 3.360041 3.611567 4.716427 5.485156 5.324313 47 H 3.995880 4.610891 5.522438 5.912922 5.448104 48 H 2.664137 3.038787 3.795162 4.214833 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715408 0.000000 33 H 2.933269 4.152841 0.000000 34 H 4.416138 5.390224 5.247606 0.000000 35 H 2.804533 7.004063 4.398962 3.488094 0.000000 36 H 7.763938 9.350267 8.015632 5.249464 5.199872 37 H 9.099212 9.418001 9.050791 5.696290 6.829032 38 H 10.984206 10.354147 10.832730 7.057164 8.936679 39 H 9.376431 8.350509 9.752222 4.963189 8.037913 40 H 7.066505 7.169800 7.724122 2.689796 5.584951 41 H 3.358345 5.063927 5.009571 3.154516 4.414018 42 H 3.376744 6.939976 5.224832 6.904382 5.947382 43 H 2.129402 6.930866 3.786201 6.532395 4.530778 44 H 2.972310 5.153516 2.540639 3.533885 2.451021 45 H 4.130951 4.682948 3.704676 2.395970 3.255693 46 H 4.353309 7.438581 6.392972 2.552150 3.054041 47 H 4.500931 8.579364 6.691773 3.836272 2.508405 48 H 3.199534 7.594386 5.775811 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263295 0.000000 38 H 4.685994 2.449231 0.000000 39 H 6.304226 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175458 8.844510 10.137677 7.346913 5.421282 42 H 10.993847 12.213991 13.900780 11.565369 9.465193 43 H 9.610822 11.099766 13.062885 11.484741 9.181683 44 H 5.522402 6.720051 8.685345 7.982336 5.776440 45 H 4.826685 5.504138 7.207108 6.317749 4.271530 46 H 5.799777 6.801717 8.358186 6.287580 3.971227 47 H 5.429607 6.936232 8.818148 7.500431 5.133888 48 H 6.718162 8.072206 9.856829 7.990605 5.625311 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658143 6.246959 4.715953 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436793 6.187903 4.651743 4.332314 47 H 4.719874 6.816331 6.074716 4.766471 4.906616 48 H 3.315583 5.103892 4.705188 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388967 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841957284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443426467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2005 991. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000005874 0.000002351 2 9 0.000002997 0.000004393 0.000002051 3 9 -0.000002913 -0.000002568 -0.000001335 4 8 -0.000001103 -0.000001388 -0.000000688 5 7 0.000004937 -0.000001397 0.000000112 6 7 0.000004665 -0.000003830 -0.000001016 7 7 0.000007770 -0.000003219 -0.000000330 8 7 -0.000001459 0.000001366 0.000000260 9 7 -0.000003715 -0.000007595 -0.000003422 10 6 0.000006387 -0.000004807 -0.000001221 11 6 0.000006663 -0.000001002 0.000000411 12 6 0.000003304 0.000000657 0.000000610 13 6 0.000000210 0.000000744 0.000000337 14 6 -0.000001184 0.000003277 0.000001139 15 6 -0.000004201 0.000003493 0.000000887 16 6 -0.000000882 0.000003244 0.000001251 17 6 -0.000000375 0.000004236 0.000001612 18 6 -0.000001121 0.000001832 0.000000478 19 6 -0.000003343 -0.000005974 -0.000002803 20 6 -0.000001618 -0.000000237 -0.000000230 21 6 -0.000000912 0.000000019 -0.000000004 22 6 -0.000001286 -0.000001929 -0.000000934 23 6 -0.000002629 -0.000004097 -0.000001878 24 6 -0.000003532 -0.000004308 -0.000001948 25 6 -0.000002896 -0.000002420 -0.000001326 26 6 0.000000196 0.000000814 0.000000326 27 6 -0.000001344 -0.000000941 -0.000000522 28 6 -0.000001380 -0.000000899 -0.000000455 29 6 -0.000000135 0.000001010 0.000000345 30 6 0.000001331 0.000002805 0.000001242 31 6 0.000001375 0.000002721 0.000001257 32 1 0.000006791 -0.000006940 -0.000001932 33 1 0.000007016 0.000000925 0.000001151 34 1 -0.000001389 -0.000001228 -0.000000621 35 1 -0.000000128 0.000004910 0.000001895 36 1 0.000000164 0.000005054 0.000002006 37 1 0.000000200 0.000001671 0.000000670 38 1 -0.000000779 -0.000001687 -0.000000739 39 1 -0.000004564 -0.000005964 -0.000002878 40 1 -0.000003623 -0.000002561 -0.000001433 41 1 -0.000002423 -0.000002372 -0.000001217 42 1 -0.000000250 0.000001010 0.000000340 43 1 0.000002463 0.000004234 0.000001940 44 1 0.000004191 0.000002426 0.000001428 45 1 0.000003241 0.000000074 0.000000412 46 1 -0.000005240 0.000001801 0.000000104 47 1 -0.000005190 0.000005190 0.000001434 48 1 -0.000004413 0.000003584 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007770 RMS 0.000002881 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 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= -3.64D-11 DEPred=-3.65D-11 R= 9.95D-01 Trust test= 9.95D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.68839404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 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0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.837664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103403 6.707355 2 9 0 -1.696999 11.031346 3.033323 3 9 0 2.321673 9.168297 -0.073681 4 8 0 1.177102 8.315077 4.493227 5 7 0 1.079509 11.286943 4.980478 6 7 0 2.365783 11.070333 5.323357 7 7 0 2.157542 13.025841 4.211452 8 7 0 -0.480711 7.326359 6.511798 9 7 0 3.577549 4.015336 12.028170 10 6 0 2.968094 12.140434 4.841979 11 6 0 0.976258 12.449061 4.316291 12 6 0 0.046940 10.313916 5.241100 13 6 0 0.063433 9.133609 4.239869 14 6 0 -1.258357 8.319588 4.396130 15 6 0 -1.263090 7.089971 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170590 7.374860 8.072479 18 6 0 -0.877311 7.027773 7.795507 19 6 0 2.820988 4.525320 11.312751 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209790 6.269722 10.078391 22 6 0 0.686042 5.658896 10.933818 23 6 0 1.889908 5.153190 10.432338 24 6 0 2.181799 5.265572 9.070271 25 6 0 1.276021 5.876144 8.223189 26 6 0 0.193140 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995442 28 6 0 1.318245 9.627101 0.694054 29 6 0 0.425102 10.532920 0.153630 30 6 0 -0.603147 11.000370 0.960313 31 6 0 -0.697121 10.542555 2.259209 32 1 0 4.028953 12.289672 4.956897 33 1 0 0.036023 12.825310 3.949082 34 1 0 0.990441 7.853034 5.328554 35 1 0 -2.085188 8.975608 4.125582 36 1 0 -2.727387 7.232315 8.982244 37 1 0 -1.128350 6.670696 10.482278 38 1 0 0.463842 5.576370 11.987636 39 1 0 3.111382 4.873695 8.683868 40 1 0 1.495477 5.957897 7.169248 41 1 0 1.937457 8.463524 2.382126 42 1 0 0.535742 10.864245 -0.867926 43 1 0 -1.327370 11.713823 0.596299 44 1 0 -0.907522 10.831620 5.209937 45 1 0 0.199418 9.921295 6.243553 46 1 0 -0.412949 6.452166 3.721824 47 1 0 -2.178845 6.518882 3.627762 48 1 0 -1.198194 7.387810 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626151 5.410559 0.000000 4 O 4.646710 4.215435 4.784839 0.000000 5 N 5.382842 3.400844 5.619267 3.013126 0.000000 6 N 6.202821 4.663901 5.722562 3.113441 1.348698 7 N 7.487719 4.497052 5.768011 4.819954 2.185708 8 N 2.551088 5.225522 7.390171 2.792944 4.523877 9 N 9.328286 12.567916 13.213063 9.001404 10.430073 10 C 7.365013 5.124880 5.780586 4.238235 2.077108 11 C 6.296682 3.286673 5.643174 4.142640 1.342506 12 C 3.966941 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752912 3.991088 5.463541 2.909877 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243980 9.474005 4.990200 5.952144 18 C 2.538354 6.275260 8.760107 4.096683 5.467547 19 C 8.171469 11.458164 12.306803 7.973113 9.426027 20 C 3.975387 7.547046 9.487656 4.770105 6.243070 21 C 4.688071 8.632372 10.857008 6.107455 7.267979 22 C 6.059508 9.846823 11.668600 6.984099 8.201950 23 C 6.748948 10.107623 11.255396 6.765992 8.246360 24 C 6.284006 9.205106 9.942972 5.590906 7.361954 25 C 4.971932 7.896181 8.987198 4.457667 6.311144 26 C 5.204326 2.363643 3.615496 2.349790 2.869533 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929023 30 C 6.834386 2.344107 3.602805 4.781377 4.367514 31 C 5.531729 1.355701 4.055130 3.669497 3.334042 32 H 8.284727 6.170093 6.161535 4.913802 3.115324 33 H 6.208103 2.657120 5.897505 4.684053 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452655 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442263 7.133303 10.547550 6.047204 6.851759 37 H 4.410328 8.650177 11.382835 6.624789 7.513600 38 H 6.752839 10.705406 12.721197 8.010956 9.060351 39 H 7.106810 9.641880 9.785802 5.757258 7.679411 40 H 4.915329 7.282696 7.965507 3.580328 5.776026 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888818 43 H 7.270611 2.557633 4.499343 5.745425 5.019594 44 H 3.696775 2.323966 6.411784 3.345492 2.051405 45 H 3.625321 3.890268 6.706595 2.568938 2.057891 46 H 4.223602 4.805384 5.409379 2.567832 5.214088 47 H 3.538157 4.576884 6.401152 3.903553 5.931368 48 H 4.648454 3.724712 4.678647 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851007 6.688503 0.000000 9 N 9.807949 12.012772 7.606753 0.000000 10 C 1.318946 1.355915 6.152875 10.864161 0.000000 11 C 2.201330 1.318749 5.760650 11.720388 2.083028 12 C 2.440485 3.587388 3.289162 9.909673 3.468228 13 C 3.197759 4.419906 2.953627 9.960088 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133021 10.287481 6.726466 16 C 4.972335 6.463633 1.301575 8.865605 6.189592 17 C 6.464741 8.097768 2.300819 7.744352 7.717053 18 C 5.742080 7.617913 1.376355 6.843682 7.046259 19 C 8.883538 11.096282 6.464996 1.159436 9.994123 20 C 6.221871 8.289707 2.455756 5.377742 7.517186 21 C 7.231168 9.255830 3.729673 4.819526 8.484351 22 C 7.973860 10.081042 4.867854 3.501386 9.183060 23 C 7.832031 10.037414 5.070811 2.586411 9.013111 24 C 6.911473 9.155899 4.228662 3.501481 8.109281 25 C 6.047827 8.245562 2.849226 4.820530 7.316900 26 C 3.619706 4.165591 4.409661 11.309556 4.257379 27 C 3.999027 4.543958 5.166956 11.523272 4.468942 28 C 4.960918 4.962654 6.509670 12.847511 5.122901 29 C 5.548076 5.067734 7.178359 13.907607 5.570595 30 C 5.277840 4.721635 6.658253 13.739227 5.396372 31 C 4.364509 4.257589 5.336223 12.502399 4.760012 32 H 2.094568 2.144718 6.883986 10.893635 1.077452 33 H 3.224338 2.147066 6.088760 12.467145 3.140598 34 H 3.498944 5.419223 1.960036 8.142843 4.746542 35 H 5.062972 5.866219 3.314875 10.914292 6.005415 36 H 7.352430 8.954772 3.340584 7.705766 8.583119 37 H 7.627597 9.513580 4.076032 5.620160 8.860691 38 H 8.843846 10.901022 5.825756 3.483337 10.020909 39 H 7.088531 9.347182 4.861746 3.484027 8.221079 40 H 5.504703 7.690431 2.492036 5.631846 6.768201 41 H 3.953450 4.920326 4.918829 10.748136 4.542329 42 H 6.459374 5.753504 8.246826 14.915408 6.336245 43 H 6.033121 5.189926 7.413488 14.629169 6.054652 44 H 3.283957 3.899512 3.763492 10.633244 4.107162 45 H 2.619196 4.195461 2.695964 8.930504 3.815043 46 H 5.622609 7.075335 2.924511 9.531925 6.711378 47 H 6.651647 7.841267 3.442869 10.486690 7.717976 48 H 5.879067 6.795460 4.132724 11.228102 6.760463 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867011 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054014 4.644588 4.772102 3.903873 4.682834 18 C 6.703061 4.263564 4.238173 3.656467 4.325930 19 C 10.730291 8.835617 8.880659 8.881282 9.192138 20 C 7.544526 5.242674 5.249535 4.912656 5.438142 21 C 8.531866 6.310373 6.508828 6.131030 6.724971 22 C 9.485896 7.381375 7.567709 7.321293 7.829322 23 C 9.564021 7.548415 7.584617 7.508225 7.869345 24 C 8.698055 6.686251 6.540793 6.558146 6.809235 25 C 7.652251 5.486103 5.286614 5.199988 5.509035 26 C 3.290237 2.527700 1.516850 2.516212 3.004203 27 C 4.024060 3.636014 2.525889 3.554997 3.567798 28 C 4.604456 4.771117 3.793533 4.696151 4.571907 29 C 4.615530 5.106205 4.334308 5.072640 5.081043 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118614 6.635637 7.563230 33 H 1.077241 2.824275 3.703237 4.709225 5.898736 34 H 4.706202 2.637003 1.919493 2.478745 3.008492 35 H 4.633972 2.753438 2.157452 1.089591 2.153816 36 H 7.918494 5.584740 5.821831 4.936867 5.688520 37 H 8.708517 6.490324 6.815714 6.306896 7.008866 38 H 10.312419 8.254326 8.534763 8.253616 8.805092 39 H 9.001147 7.130180 6.869206 7.025204 7.145110 40 H 7.109441 4.979048 4.551611 4.566329 4.737964 41 H 4.533145 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153209 5.413662 6.115909 6.037267 43 H 4.436848 5.042087 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827999 7.187681 6.529847 10.533352 7.362482 28 C 6.071488 8.466742 7.874491 11.876158 8.738691 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910535 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425884 7.714577 32 H 7.059799 8.502739 7.734127 10.106494 8.040414 33 H 5.473845 7.181849 7.017165 11.439820 8.010366 34 H 2.469335 4.213062 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756444 4.032823 2.677117 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800313 6.919761 42 H 7.580172 9.971503 9.579682 13.920244 10.585972 43 H 6.474828 8.685096 8.601757 13.554549 9.808965 44 H 3.044475 4.662476 4.599493 9.534964 5.743865 45 H 2.632097 3.930170 3.455485 7.854040 4.314688 46 H 2.745149 4.782141 4.140272 8.473090 5.014246 47 H 2.699051 4.526398 4.395801 9.382520 5.560967 48 H 3.427902 5.713553 5.374892 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053642 8.998998 7.884243 6.673712 27 C 8.706291 9.618487 9.368545 8.137972 7.045780 28 C 10.083287 10.999959 10.732047 9.483126 8.411857 29 C 10.820298 11.833708 11.693545 10.504163 9.355609 30 C 10.279743 11.387016 11.407194 10.315776 9.085061 31 C 8.923800 10.050478 10.126105 9.084344 7.825455 32 H 8.968637 9.532357 9.245828 8.346844 7.705884 33 H 8.978006 10.028288 10.214250 9.379796 8.252060 34 H 5.148629 6.027095 5.843526 4.702631 3.516897 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285888 9.086441 8.704394 7.417404 6.422621 42 H 11.894844 12.899589 12.733651 11.524860 10.396035 43 H 10.990782 12.148262 12.253181 11.211709 9.951161 44 H 6.708173 7.877774 8.206317 7.444929 6.197120 45 H 5.311066 6.356369 6.567990 5.796199 4.630473 46 H 6.362430 7.338250 7.212592 6.061898 4.842181 47 H 6.749065 7.894657 8.045006 7.085684 5.785082 48 H 7.780553 8.868226 8.852721 7.736814 6.467272 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137103 5.136007 5.710433 6.256621 6.252306 33 H 3.395677 4.310123 4.740025 4.451055 3.559731 34 H 3.181703 3.591622 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326475 9.154199 10.513586 11.136021 10.473286 38 H 10.034381 10.646056 12.028442 12.830144 12.335319 39 H 8.099968 8.171422 9.468228 10.583378 10.535045 40 H 5.844656 6.096432 7.444636 8.443663 8.269318 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140705 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899252 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664136 3.038786 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715393 0.000000 33 H 2.933282 4.152841 0.000000 34 H 4.416138 5.390218 5.247608 0.000000 35 H 2.804533 7.004058 4.398966 3.488095 0.000000 36 H 7.763947 9.350317 8.015657 5.249475 5.199870 37 H 9.099237 9.418094 9.050839 5.696320 6.829036 38 H 10.984222 10.354213 10.832752 7.057186 8.936681 39 H 9.376402 8.350387 9.752139 4.963162 8.037910 40 H 7.066474 7.169684 7.724043 2.689751 5.584948 41 H 3.358345 5.063913 5.009589 3.154517 4.414017 42 H 3.376745 6.939952 5.224850 6.904383 5.947381 43 H 2.129402 6.930846 3.786212 6.532395 4.530778 44 H 2.972310 5.153517 2.540636 3.533880 2.451022 45 H 4.130950 4.682952 3.704673 2.395964 3.255695 46 H 4.353307 7.438574 6.392980 2.552159 3.054041 47 H 4.500932 8.579358 6.691780 3.836278 2.508405 48 H 3.199533 7.594375 5.775821 3.651992 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844539 10.137703 7.346899 5.421259 42 H 10.993851 12.214015 13.900800 11.565352 9.465173 43 H 9.610829 11.099789 13.062899 11.484714 9.181656 44 H 5.522428 6.720091 8.685361 7.982271 5.776373 45 H 4.826720 5.504193 7.207134 6.317668 4.271440 46 H 5.799766 6.801713 8.358195 6.287635 3.971287 47 H 5.429583 6.936208 8.818142 7.500491 5.133953 48 H 6.718149 8.072202 9.856835 7.990647 5.625352 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436789 6.187900 4.651743 4.332317 47 H 4.719871 6.816330 6.074717 4.766472 4.906619 48 H 3.315583 5.103891 4.705187 4.427659 4.777177 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657471 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841621273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443090475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3493 3279. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2748 2632. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000158 0.000005893 0.000002278 2 9 0.000002946 0.000004453 0.000002065 3 9 -0.000002920 -0.000002559 -0.000001325 4 8 -0.000001222 -0.000001390 -0.000000594 5 7 0.000004947 -0.000001295 -0.000000079 6 7 0.000004809 -0.000003818 -0.000000817 7 7 0.000007460 -0.000003206 -0.000000478 8 7 -0.000001481 0.000001292 0.000000438 9 7 -0.000003672 -0.000007656 -0.000003376 10 6 0.000006482 -0.000005027 -0.000001116 11 6 0.000006596 -0.000000805 0.000000432 12 6 0.000003200 0.000000547 0.000000607 13 6 0.000000411 0.000000838 0.000000351 14 6 -0.000001206 0.000003214 0.000001183 15 6 -0.000004188 0.000003477 0.000000872 16 6 -0.000001033 0.000003331 0.000001115 17 6 -0.000000127 0.000004230 0.000001663 18 6 -0.000001127 0.000001721 0.000000572 19 6 -0.000003227 -0.000006025 -0.000002711 20 6 -0.000001688 -0.000000173 -0.000000293 21 6 -0.000000823 0.000000027 -0.000000115 22 6 -0.000001421 -0.000001828 -0.000000868 23 6 -0.000002781 -0.000004029 -0.000001876 24 6 -0.000003550 -0.000004302 -0.000002212 25 6 -0.000002990 -0.000002417 -0.000001262 26 6 0.000000071 0.000000875 0.000000327 27 6 -0.000001370 -0.000000911 -0.000000524 28 6 -0.000001465 -0.000000803 -0.000000560 29 6 -0.000000136 0.000000997 0.000000414 30 6 0.000001403 0.000002747 0.000001225 31 6 0.000001561 0.000002560 0.000001156 32 1 0.000006827 -0.000006919 -0.000001924 33 1 0.000007113 0.000000843 0.000001173 34 1 -0.000001363 -0.000001182 -0.000000700 35 1 -0.000000122 0.000004891 0.000001909 36 1 0.000000171 0.000005046 0.000002013 37 1 0.000000211 0.000001723 0.000000686 38 1 -0.000000742 -0.000001667 -0.000000754 39 1 -0.000004545 -0.000006021 -0.000002871 40 1 -0.000003628 -0.000002604 -0.000001420 41 1 -0.000002399 -0.000002381 -0.000001192 42 1 -0.000000253 0.000000995 0.000000384 43 1 0.000002445 0.000004240 0.000001934 44 1 0.000004255 0.000002404 0.000001456 45 1 0.000003266 0.000000100 0.000000389 46 1 -0.000005258 0.000001807 0.000000096 47 1 -0.000005183 0.000005194 0.000001433 48 1 -0.000004407 0.000003573 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007656 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 Search for a local minimum. Step number 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= 2.96D-11 DEPred=-1.84D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.75448016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 -0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 -0.00000 0.00000 0.00000 0.00000 2.60986 R36 2.04200 0.00000 0.00000 0.00000 0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 -0.00000 0.00000 -0.00000 -0.00000 2.04118 R39 2.64093 0.00000 0.00000 0.00000 0.00000 2.64093 R40 2.61219 -0.00000 0.00000 -0.00000 -0.00000 2.61219 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62876 -0.00000 0.00000 0.00000 0.00000 2.62876 R44 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62676 R45 2.61241 0.00000 0.00000 0.00000 0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 -0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 -0.00000 0.00000 -0.00000 -0.00000 2.62294 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60861 -0.00000 0.00000 0.00000 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 A1 1.56211 0.00000 0.00000 0.00000 0.00000 1.56211 A2 1.85403 -0.00000 0.00000 0.00000 0.00000 1.85403 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A5 2.23728 -0.00000 0.00000 -0.00000 -0.00000 2.23728 A6 1.78486 -0.00000 0.00000 -0.00000 -0.00000 1.78486 A7 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A8 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A9 2.01145 -0.00000 0.00000 0.00000 0.00000 2.01145 A10 2.12126 0.00000 0.00000 0.00000 0.00000 2.12126 A11 2.15045 -0.00000 0.00000 -0.00000 -0.00000 2.15045 A12 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A13 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A14 2.21677 0.00000 0.00000 0.00000 0.00000 2.21677 A15 1.97128 0.00000 0.00000 0.00000 0.00000 1.97128 A16 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A17 1.88572 -0.00000 0.00000 -0.00000 -0.00000 1.88572 A18 1.93288 -0.00000 0.00000 0.00000 0.00000 1.93288 A19 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A20 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A21 1.91348 0.00000 0.00000 -0.00000 -0.00000 1.91348 A22 1.92780 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.86748 -0.00000 0.00000 0.00000 0.00000 1.86748 A24 1.90079 -0.00000 0.00000 -0.00000 -0.00000 1.90079 A25 1.93955 0.00000 0.00000 0.00000 0.00000 1.93955 A26 1.91480 0.00000 0.00000 -0.00000 -0.00000 1.91480 A27 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91648 -0.00000 0.00000 -0.00000 -0.00000 1.91647 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A31 1.91159 -0.00000 0.00000 0.00000 0.00000 1.91159 A32 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A33 1.91849 0.00000 0.00000 0.00000 0.00000 1.91850 A34 1.92607 -0.00000 0.00000 -0.00000 -0.00000 1.92607 A35 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A36 1.89855 -0.00000 0.00000 -0.00000 -0.00000 1.89855 A37 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98590 -0.00000 0.00000 0.00000 0.00000 1.98590 A40 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A41 2.14615 -0.00000 0.00000 -0.00000 -0.00000 2.14615 A42 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A43 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A44 2.24848 -0.00000 0.00000 -0.00000 -0.00000 2.24848 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08567 0.00000 0.00000 -0.00000 -0.00000 2.08567 A47 2.20820 -0.00000 0.00000 -0.00000 -0.00000 2.20820 A48 2.11557 -0.00000 0.00000 -0.00000 -0.00000 2.11557 A49 2.09203 -0.00000 0.00000 -0.00000 -0.00000 2.09203 A50 2.07559 0.00000 0.00000 0.00000 0.00000 2.07559 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A53 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 A54 2.08991 -0.00000 0.00000 -0.00000 -0.00000 2.08991 A55 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A56 2.09348 0.00000 0.00000 0.00000 0.00000 2.09348 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A59 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A60 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A61 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A62 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A63 2.10832 -0.00000 0.00000 -0.00000 -0.00000 2.10832 A64 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A65 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A67 2.13462 0.00000 0.00000 0.00000 0.00000 2.13462 A68 2.04479 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A71 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A72 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.14027 0.00000 0.00000 -0.00000 -0.00000 2.14027 A75 2.06257 -0.00000 0.00000 -0.00000 -0.00000 2.06257 A76 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A77 2.12056 0.00000 0.00000 0.00000 0.00000 2.12056 A78 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A79 2.12169 -0.00000 0.00000 0.00000 0.00000 2.12169 A80 2.08365 -0.00000 0.00000 -0.00000 -0.00000 2.08365 A81 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A82 2.05773 -0.00000 0.00000 -0.00000 -0.00000 2.05773 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D2 3.13286 0.00000 0.00000 0.00001 0.00001 3.13287 D3 0.00532 -0.00000 0.00000 -0.00000 -0.00000 0.00532 D4 -3.12113 0.00000 0.00000 0.00000 0.00000 -3.12113 D5 1.24525 -0.00000 0.00000 0.00001 0.00001 1.24525 D6 -0.84945 0.00000 0.00000 0.00001 0.00001 -0.84944 D7 -2.93283 0.00000 0.00000 0.00001 0.00001 -2.93282 D8 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D9 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D11 -3.13719 0.00000 0.00000 -0.00000 -0.00000 -3.13719 D12 -3.07195 0.00000 0.00000 -0.00000 -0.00000 -3.07195 D13 0.08222 -0.00000 0.00000 -0.00000 -0.00000 0.08222 D14 -1.34611 -0.00000 0.00000 -0.00001 -0.00001 -1.34612 D15 2.79845 -0.00000 0.00000 -0.00001 -0.00001 2.79844 D16 0.75156 -0.00000 0.00000 -0.00001 -0.00001 0.75155 D17 1.70920 -0.00000 0.00000 -0.00001 -0.00001 1.70919 D18 -0.42942 -0.00000 0.00000 -0.00001 -0.00001 -0.42943 D19 -2.47631 0.00000 0.00000 -0.00001 -0.00001 -2.47632 D20 -0.00290 0.00000 0.00000 0.00000 0.00000 -0.00290 D21 3.13046 0.00000 0.00000 0.00000 0.00000 3.13046 D22 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00587 -0.00000 0.00000 -0.00000 -0.00000 0.00587 D25 3.13418 0.00000 0.00000 0.00000 0.00000 3.13419 D26 -0.00632 -0.00000 0.00000 0.00000 0.00000 -0.00632 D27 -3.13864 -0.00000 0.00000 -0.00001 -0.00001 -3.13865 D28 0.01066 -0.00000 0.00000 -0.00000 -0.00000 0.01066 D29 -3.13827 -0.00000 0.00000 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-0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.768479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103436 6.707366 2 9 0 -1.697008 11.031332 3.033307 3 9 0 2.321696 9.168305 -0.073668 4 8 0 1.177109 8.315094 4.493239 5 7 0 1.079487 11.286960 4.980480 6 7 0 2.365759 11.070368 5.323379 7 7 0 2.157510 13.025863 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577535 4.015284 12.028149 10 6 0 2.968063 12.140470 4.841998 11 6 0 0.976231 12.449071 4.316282 12 6 0 0.046925 10.313925 5.241098 13 6 0 0.063434 9.133615 4.239871 14 6 0 -1.258350 8.319582 4.396129 15 6 0 -1.263067 7.089961 3.487268 16 6 0 -1.428185 7.895644 5.824562 17 6 0 -2.170574 7.374894 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820978 4.525279 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209760 6.269770 10.078400 22 6 0 0.686069 5.658931 10.933821 23 6 0 1.889902 5.153164 10.432327 24 6 0 2.181767 5.265498 9.070250 25 6 0 1.275994 5.876083 8.223173 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170876 1.995450 28 6 0 1.318260 9.627103 0.694060 29 6 0 0.425112 10.532911 0.153627 30 6 0 -0.603146 11.000355 0.960303 31 6 0 -0.697122 10.542545 2.259200 32 1 0 4.028920 12.289722 4.956928 33 1 0 0.035997 12.825305 3.949057 34 1 0 0.990445 7.853045 5.328563 35 1 0 -2.085185 8.975594 4.125574 36 1 0 -2.727366 7.232362 8.982261 37 1 0 -1.128293 6.670794 10.482296 38 1 0 0.463891 5.576443 11.987647 39 1 0 3.111325 4.873573 8.683836 40 1 0 1.495427 5.957800 7.169224 41 1 0 1.937474 8.463539 2.382141 42 1 0 0.535754 10.864232 -0.867929 43 1 0 -1.327374 11.713800 0.596282 44 1 0 -0.907542 10.831620 5.209929 45 1 0 0.199401 9.921307 6.243553 46 1 0 -0.412923 6.452163 3.721839 47 1 0 -2.178819 6.518866 3.627763 48 1 0 -1.198165 7.387794 2.442301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850250 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646700 4.215436 4.784840 0.000000 5 N 5.382807 3.400846 5.619270 3.013125 0.000000 6 N 6.202785 4.663907 5.722578 3.113448 1.348698 7 N 7.487682 4.497053 5.768012 4.819952 2.185708 8 N 2.551088 5.225529 7.390169 2.792945 4.523888 9 N 9.328285 12.567932 13.213052 9.001405 10.430109 10 C 7.364975 5.124885 5.780599 4.238237 2.077108 11 C 6.296647 3.286673 5.643170 4.142636 1.342506 12 C 3.966909 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752931 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955658 4.301386 17 C 1.711817 6.243971 9.474002 4.990191 5.952117 18 C 2.538353 6.275261 8.760102 4.096678 5.467542 19 C 8.171468 11.458178 12.306792 7.973112 9.426058 20 C 3.975386 7.547052 9.487650 4.770101 6.243078 21 C 4.688072 8.632364 10.856991 6.107436 7.267953 22 C 6.059508 9.846820 11.668582 6.984083 8.201937 23 C 6.748946 10.107634 11.255387 6.765991 8.246385 24 C 6.284004 9.205130 9.942973 5.590921 7.362014 25 C 4.971929 7.896204 8.987202 4.457686 6.311202 26 C 5.204317 2.363644 3.615496 2.349790 2.869536 27 C 6.352250 3.613391 2.343398 2.640699 3.661750 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929027 30 C 6.834378 2.344107 3.602805 4.781377 4.367518 31 C 5.531718 1.355701 4.055129 3.669497 3.334045 32 H 8.284690 6.170099 6.161555 4.913807 3.115324 33 H 6.208070 2.657112 5.897490 4.684045 2.125843 34 H 4.137657 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011039 36 H 2.442264 7.133293 10.547547 6.047193 6.851726 37 H 4.410330 8.650154 11.382810 6.624757 7.513539 38 H 6.752841 10.705396 12.721173 8.010933 9.060318 39 H 7.106807 9.641916 9.785812 5.757288 7.679502 40 H 4.915324 7.282732 7.965523 3.580371 5.776120 41 H 6.501102 4.497448 2.583663 2.248762 3.931821 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270602 2.557632 4.499343 5.745425 5.019598 44 H 3.696739 2.323967 6.411785 3.345492 2.051406 45 H 3.625283 3.890270 6.706596 2.568936 2.057890 46 H 4.223619 4.805387 5.409385 2.567834 5.214090 47 H 3.538190 4.576884 6.401153 3.903554 5.931368 48 H 4.648472 3.724714 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688514 0.000000 9 N 9.807985 12.012817 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864202 0.000000 11 C 2.201330 1.318749 5.760661 11.720429 2.083028 12 C 2.440485 3.587388 3.289174 9.909700 3.468227 13 C 3.197765 4.419904 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133008 10.287455 6.726471 16 C 4.972331 6.463628 1.301575 8.865604 6.189587 17 C 6.464709 8.097740 2.300820 7.744351 7.717021 18 C 5.742071 7.617909 1.376355 6.843681 7.046251 19 C 8.883569 11.096321 6.464994 1.159436 9.994159 20 C 6.221875 8.289716 2.455755 5.377741 7.517192 21 C 7.231131 9.255800 3.729670 4.819526 8.484314 22 C 7.973837 10.081026 4.867851 3.501386 9.183037 23 C 7.832055 10.037444 5.070809 2.586411 9.013138 24 C 6.911542 9.155969 4.228662 3.501481 8.109354 25 C 6.047892 8.245625 2.849227 4.820530 7.316966 26 C 3.619717 4.165591 4.409663 11.309560 4.257386 27 C 3.999041 4.543958 5.166956 11.523268 4.468952 28 C 4.960933 4.962656 6.509669 12.847506 5.122914 29 C 5.548090 5.067736 7.178360 13.907606 5.570608 30 C 5.277852 4.721638 6.658255 13.739233 5.396383 31 C 4.364519 4.257591 5.336226 12.502408 4.760020 32 H 2.094568 2.144718 6.883997 10.893679 1.077452 33 H 3.224338 2.147066 6.088769 12.467185 3.140598 34 H 3.498955 5.419227 1.960036 8.142844 4.746550 35 H 5.062975 5.866218 3.314876 10.914292 6.005417 36 H 7.352389 8.954735 3.340584 7.705764 8.583078 37 H 7.627521 9.513511 4.076027 5.620161 8.860613 38 H 8.843800 10.900983 5.825753 3.483337 10.020861 39 H 7.088640 9.347290 4.861747 3.484027 8.221195 40 H 5.504814 7.690533 2.492039 5.631846 6.768313 41 H 3.953463 4.920325 4.918827 10.748128 4.542338 42 H 6.459389 5.753507 8.246826 14.915407 6.336258 43 H 6.033131 5.189930 7.413491 14.629179 6.054661 44 H 3.283956 3.899513 3.763503 10.633272 4.107162 45 H 2.619192 4.195461 2.695979 8.930535 3.815041 46 H 5.622617 7.075336 2.924493 9.531890 6.711383 47 H 6.651652 7.841266 3.442856 10.486659 7.717979 48 H 5.879074 6.795459 4.132712 11.228073 6.760469 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053989 4.644566 4.772093 3.903874 4.682844 18 C 6.703058 4.263561 4.238170 3.656465 4.325926 19 C 10.730327 8.835641 8.880665 8.881277 9.192114 20 C 7.544536 5.242681 5.249535 4.912653 5.438129 21 C 8.531842 6.310353 6.508814 6.131025 6.724968 22 C 9.485886 7.381367 7.567699 7.321288 7.829313 23 C 9.564050 7.548435 7.584621 7.508221 7.869323 24 C 8.698118 6.686297 6.540812 6.558143 6.809203 25 C 7.652309 5.486148 5.286635 5.199986 5.509005 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024055 3.636015 2.525889 3.554997 3.567799 28 C 4.604452 4.771119 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081044 30 C 3.981934 4.383946 3.832051 4.406896 4.702364 31 C 3.265967 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635641 7.563236 33 H 1.077240 2.824274 3.703229 4.709219 5.898728 34 H 4.706205 2.637008 1.919494 2.478743 3.008485 35 H 4.633970 2.753437 2.157452 1.089591 2.153817 36 H 7.918462 5.584713 5.821820 4.936868 5.688533 37 H 8.708458 6.490277 6.815686 6.306889 7.008872 38 H 10.312389 8.254303 8.534745 8.253610 8.805088 39 H 9.001240 7.130247 6.869237 7.025203 7.145069 40 H 7.109532 4.979122 4.551650 4.566329 4.737920 41 H 4.533140 3.895093 2.722534 3.780233 3.653969 42 H 5.438913 6.153211 5.413663 6.115910 6.037269 43 H 4.436848 5.042089 4.676264 5.095519 5.453606 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071487 8.466738 7.874487 11.876153 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560240 11.425892 7.714578 32 H 7.059796 8.502705 7.734118 10.106531 8.040418 33 H 5.473839 7.181828 7.017164 11.439856 8.010377 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825421 2.718321 2.721995 4.570515 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800305 6.919755 42 H 7.580172 9.971499 9.579679 13.920242 10.585969 43 H 6.474827 8.685090 8.601756 13.554557 9.808967 44 H 3.044471 4.662453 4.599492 9.534990 5.743874 45 H 2.632091 3.930142 3.455481 7.854068 4.314698 46 H 2.745148 4.782148 4.140264 8.473057 5.014228 47 H 2.699054 4.526418 4.395799 9.382492 5.560955 48 H 3.427902 5.713562 5.374887 10.150473 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053631 8.999000 7.884258 6.673728 27 C 8.706275 9.618472 9.368541 8.137981 7.045790 28 C 10.083271 10.999944 10.732042 9.483132 8.411865 29 C 10.820284 11.833696 11.693543 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315792 9.085076 31 C 8.923789 10.050470 10.126111 9.084362 7.825473 32 H 8.968595 9.532329 9.245855 8.346922 7.705954 33 H 8.977989 10.028283 10.214280 9.379853 8.252112 34 H 5.148612 6.027081 5.843525 4.702645 3.516915 35 H 6.802562 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086423 8.704386 7.417409 6.422628 42 H 11.894830 12.899576 12.733648 11.524868 10.396044 43 H 10.990772 12.148255 12.253187 11.211726 9.951177 44 H 6.708158 7.877769 8.206339 7.444973 6.197162 45 H 5.311044 6.356360 6.568014 5.796253 4.630528 46 H 6.362421 7.338235 7.212562 6.061855 4.842140 47 H 6.749070 7.894654 8.044981 7.085641 5.785041 48 H 7.780548 8.868215 8.852697 7.736782 6.467242 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137113 5.136022 5.710452 6.256638 6.252320 33 H 3.395664 4.310109 4.740010 4.451041 3.559718 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938637 9.113830 37 H 8.326449 9.154172 10.513560 11.135997 10.473263 38 H 10.034363 10.646034 12.028421 12.830125 12.335303 39 H 8.099995 8.171442 9.468244 10.583398 10.535071 40 H 5.844687 6.096457 7.444657 8.443685 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899252 4.198107 5.176690 5.237497 4.263853 45 H 3.443717 4.433326 5.668798 6.124720 5.451711 46 H 3.360041 3.611567 4.716427 5.485157 5.324314 47 H 3.995879 4.610890 5.522437 5.912921 5.448104 48 H 2.664137 3.038785 3.795160 4.214832 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715404 0.000000 33 H 2.933270 4.152841 0.000000 34 H 4.416138 5.390227 5.247607 0.000000 35 H 2.804533 7.004062 4.398960 3.488094 0.000000 36 H 7.763939 9.350272 8.015630 5.249464 5.199872 37 H 9.099213 9.418009 9.050790 5.696292 6.829031 38 H 10.984207 10.354157 10.832730 7.057166 8.936678 39 H 9.376431 8.350514 9.752222 4.963189 8.037914 40 H 7.066505 7.169803 7.724121 2.689795 5.584951 41 H 3.358345 5.063927 5.009576 3.154516 4.414017 42 H 3.376744 6.939970 5.224836 6.904382 5.947381 43 H 2.129402 6.930859 3.786201 6.532395 4.530778 44 H 2.972312 5.153516 2.540638 3.533884 2.451021 45 H 4.130951 4.682949 3.704675 2.395969 3.255694 46 H 4.353310 7.438582 6.392973 2.552150 3.054041 47 H 4.500931 8.579364 6.691772 3.836272 2.508405 48 H 3.199534 7.594384 5.775811 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844512 10.137679 7.346914 5.421283 42 H 10.993847 12.213991 13.900781 11.565370 9.465193 43 H 9.610822 11.099766 13.062886 11.484741 9.181683 44 H 5.522401 6.720049 8.685343 7.982333 5.776437 45 H 4.826688 5.504140 7.207109 6.317746 4.271527 46 H 5.799776 6.801716 8.358186 6.287582 3.971229 47 H 5.429607 6.936232 8.818148 7.500433 5.133890 48 H 6.718162 8.072206 9.856829 7.990606 5.625312 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715955 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436794 6.187904 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906617 48 H 3.315581 5.103892 4.705189 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841526145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442995326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3089 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000120 0.000005895 0.000002354 2 9 0.000002983 0.000004356 0.000002071 3 9 -0.000002885 -0.000002584 -0.000001345 4 8 -0.000001031 -0.000001387 -0.000000745 5 7 0.000004897 -0.000001371 0.000000207 6 7 0.000004636 -0.000003827 -0.000001126 7 7 0.000007850 -0.000003158 -0.000000284 8 7 -0.000001507 0.000001340 0.000000260 9 7 -0.000003716 -0.000007585 -0.000003431 10 6 0.000006416 -0.000004779 -0.000001192 11 6 0.000006648 -0.000001152 0.000000338 12 6 0.000003306 0.000000670 0.000000606 13 6 0.000000128 0.000000728 0.000000324 14 6 -0.000001175 0.000003316 0.000001107 15 6 -0.000004219 0.000003488 0.000000886 16 6 -0.000000849 0.000003247 0.000001226 17 6 -0.000000379 0.000004186 0.000001585 18 6 -0.000001074 0.000001874 0.000000558 19 6 -0.000003286 -0.000006021 -0.000002741 20 6 -0.000001621 -0.000000240 -0.000000240 21 6 -0.000000898 0.000000027 -0.000000055 22 6 -0.000001345 -0.000001912 -0.000000908 23 6 -0.000002648 -0.000004084 -0.000001913 24 6 -0.000003493 -0.000004315 -0.000001985 25 6 -0.000002974 -0.000002385 -0.000001309 26 6 0.000000185 0.000000813 0.000000374 27 6 -0.000001332 -0.000000950 -0.000000521 28 6 -0.000001409 -0.000000869 -0.000000436 29 6 -0.000000127 0.000000989 0.000000341 30 6 0.000001326 0.000002804 0.000001251 31 6 0.000001384 0.000002763 0.000001261 32 1 0.000006779 -0.000006935 -0.000001938 33 1 0.000007026 0.000000956 0.000001154 34 1 -0.000001388 -0.000001256 -0.000000586 35 1 -0.000000136 0.000004915 0.000001893 36 1 0.000000163 0.000005070 0.000001984 37 1 0.000000218 0.000001656 0.000000677 38 1 -0.000000764 -0.000001687 -0.000000728 39 1 -0.000004559 -0.000005976 -0.000002867 40 1 -0.000003611 -0.000002566 -0.000001434 41 1 -0.000002415 -0.000002380 -0.000001218 42 1 -0.000000253 0.000001010 0.000000341 43 1 0.000002466 0.000004227 0.000001943 44 1 0.000004167 0.000002445 0.000001414 45 1 0.000003227 0.000000067 0.000000415 46 1 -0.000005226 0.000001798 0.000000110 47 1 -0.000005189 0.000005190 0.000001434 48 1 -0.000004417 0.000003589 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007850 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000042 Search for a local minimum. Step number 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= -3.96D-11 DEPred=-1.77D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.76607410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 0.00000 0.00000 2.64242 R35 2.60986 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1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.723671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103403 6.707355 2 9 0 -1.696999 11.031346 3.033322 3 9 0 2.321673 9.168296 -0.073681 4 8 0 1.177102 8.315078 4.493228 5 7 0 1.079509 11.286944 4.980478 6 7 0 2.365783 11.070334 5.323359 7 7 0 2.157542 13.025841 4.211452 8 7 0 -0.480711 7.326359 6.511798 9 7 0 3.577549 4.015336 12.028169 10 6 0 2.968093 12.140434 4.841981 11 6 0 0.976258 12.449061 4.316291 12 6 0 0.046939 10.313917 5.241100 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258357 8.319588 4.396130 15 6 0 -1.263090 7.089971 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170590 7.374860 8.072479 18 6 0 -0.877311 7.027773 7.795507 19 6 0 2.820989 4.525320 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209790 6.269723 10.078391 22 6 0 0.686043 5.658896 10.933817 23 6 0 1.889908 5.153190 10.432337 24 6 0 2.181799 5.265572 9.070270 25 6 0 1.276021 5.876143 8.223189 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221567 9.170869 1.995442 28 6 0 1.318245 9.627101 0.694054 29 6 0 0.425102 10.532919 0.153629 30 6 0 -0.603147 11.000369 0.960313 31 6 0 -0.697121 10.542555 2.259208 32 1 0 4.028953 12.289672 4.956900 33 1 0 0.036024 12.825310 3.949080 34 1 0 0.990441 7.853034 5.328555 35 1 0 -2.085188 8.975608 4.125582 36 1 0 -2.727387 7.232315 8.982244 37 1 0 -1.128349 6.670697 10.482278 38 1 0 0.463843 5.576371 11.987636 39 1 0 3.111381 4.873694 8.683867 40 1 0 1.495476 5.957896 7.169247 41 1 0 1.937457 8.463524 2.382126 42 1 0 0.535742 10.864243 -0.867926 43 1 0 -1.327371 11.713822 0.596298 44 1 0 -0.907523 10.831621 5.209937 45 1 0 0.199417 9.921295 6.243553 46 1 0 -0.412948 6.452166 3.721824 47 1 0 -2.178845 6.518882 3.627762 48 1 0 -1.198193 7.387810 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382842 3.400845 5.619267 3.013125 0.000000 6 N 6.202820 4.663902 5.722564 3.113441 1.348698 7 N 7.487719 4.497053 5.768011 4.819953 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523877 9 N 9.328286 12.567917 13.213062 9.001404 10.430073 10 C 7.365012 5.124881 5.780588 4.238234 2.077108 11 C 6.296682 3.286674 5.643173 4.142639 1.342506 12 C 3.966941 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789312 2.437397 3.822601 15 C 3.752912 3.991087 5.463541 2.909878 5.033095 16 C 1.731084 4.206651 7.104252 2.955660 4.301391 17 C 1.711817 6.243980 9.474005 4.990200 5.952143 18 C 2.538354 6.275261 8.760106 4.096683 5.467547 19 C 8.171469 11.458164 12.306802 7.973112 9.426027 20 C 3.975387 7.547046 9.487656 4.770105 6.243070 21 C 4.688071 8.632372 10.857007 6.107454 7.267979 22 C 6.059508 9.846824 11.668599 6.984099 8.201950 23 C 6.748948 10.107623 11.255395 6.765992 8.246360 24 C 6.284006 9.205106 9.942971 5.590906 7.361954 25 C 4.971932 7.896182 8.987197 4.457667 6.311145 26 C 5.204326 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602771 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834386 2.344107 3.602805 4.781377 4.367515 31 C 5.531729 1.355701 4.055130 3.669497 3.334043 32 H 8.284726 6.170094 6.161537 4.913802 3.115324 33 H 6.208104 2.657120 5.897503 4.684052 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452655 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133303 10.547550 6.047204 6.851759 37 H 4.410328 8.650177 11.382835 6.624788 7.513599 38 H 6.752839 10.705407 12.721196 8.010956 9.060350 39 H 7.106809 9.641881 9.785801 5.757258 7.679412 40 H 4.915329 7.282697 7.965506 3.580328 5.776027 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888819 43 H 7.270611 2.557633 4.499343 5.745425 5.019595 44 H 3.696775 2.323965 6.411784 3.345492 2.051405 45 H 3.625320 3.890268 6.706596 2.568938 2.057891 46 H 4.223603 4.805384 5.409379 2.567832 5.214088 47 H 3.538158 4.576884 6.401151 3.903553 5.931368 48 H 4.648454 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688503 0.000000 9 N 9.807948 12.012772 7.606753 0.000000 10 C 1.318946 1.355915 6.152874 10.864159 0.000000 11 C 2.201330 1.318749 5.760650 11.720388 2.083028 12 C 2.440485 3.587388 3.289163 9.909674 3.468228 13 C 3.197760 4.419906 2.953627 9.960088 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133020 10.287480 6.726466 16 C 4.972334 6.463633 1.301575 8.865605 6.189591 17 C 6.464740 8.097768 2.300820 7.744352 7.717051 18 C 5.742079 7.617913 1.376355 6.843682 7.046258 19 C 8.883537 11.096281 6.464996 1.159436 9.994121 20 C 6.221870 8.289707 2.455756 5.377742 7.517185 21 C 7.231167 9.255829 3.729673 4.819526 8.484350 22 C 7.973859 10.081041 4.867854 3.501386 9.183059 23 C 7.832031 10.037414 5.070811 2.586411 9.013110 24 C 6.911473 9.155899 4.228662 3.501481 8.109280 25 C 6.047827 8.245562 2.849226 4.820530 7.316899 26 C 3.619708 4.165592 4.409661 11.309555 4.257380 27 C 3.999029 4.543959 5.166956 11.523271 4.468943 28 C 4.960920 4.962655 6.509670 12.847510 5.122903 29 C 5.548078 5.067735 7.178359 13.907606 5.570597 30 C 5.277842 4.721636 6.658253 13.739227 5.396374 31 C 4.364511 4.257590 5.336223 12.502399 4.760014 32 H 2.094568 2.144718 6.883986 10.893633 1.077452 33 H 3.224338 2.147066 6.088760 12.467145 3.140598 34 H 3.498944 5.419222 1.960035 8.142843 4.746542 35 H 5.062973 5.866219 3.314875 10.914292 6.005415 36 H 7.352428 8.954772 3.340584 7.705766 8.583118 37 H 7.627595 9.513579 4.076032 5.620160 8.860689 38 H 8.843845 10.901021 5.825756 3.483337 10.020907 39 H 7.088531 9.347182 4.861746 3.484027 8.221079 40 H 5.504703 7.690431 2.492036 5.631846 6.768201 41 H 3.953451 4.920326 4.918828 10.748135 4.542330 42 H 6.459376 5.753505 8.246826 14.915408 6.336247 43 H 6.033122 5.189928 7.413488 14.629169 6.054654 44 H 3.283957 3.899512 3.763493 10.633245 4.107162 45 H 2.619196 4.195461 2.695964 8.930505 3.815043 46 H 5.622609 7.075335 2.924510 9.531923 6.711378 47 H 6.651647 7.841267 3.442869 10.486690 7.717976 48 H 5.879067 6.795460 4.132724 11.228101 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439667 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054014 4.644588 4.772102 3.903873 4.682834 18 C 6.703061 4.263564 4.238173 3.656466 4.325930 19 C 10.730291 8.835618 8.880659 8.881282 9.192137 20 C 7.544527 5.242674 5.249535 4.912656 5.438141 21 C 8.531866 6.310373 6.508828 6.131030 6.724971 22 C 9.485896 7.381376 7.567709 7.321293 7.829322 23 C 9.564022 7.548416 7.584617 7.508225 7.869344 24 C 8.698055 6.686252 6.540793 6.558146 6.809234 25 C 7.652251 5.486103 5.286615 5.199988 5.509035 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024059 3.636015 2.525888 3.554996 3.567798 28 C 4.604455 4.771117 3.793533 4.696151 4.571906 29 C 4.615531 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406896 4.702363 31 C 3.265969 3.081814 2.546878 3.134167 3.707934 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703236 4.709225 5.898736 34 H 4.706202 2.637003 1.919493 2.478745 3.008492 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918494 5.584740 5.821831 4.936867 5.688520 37 H 8.708516 6.490324 6.815714 6.306896 7.008865 38 H 10.312419 8.254326 8.534762 8.253616 8.805091 39 H 9.001148 7.130181 6.869206 7.025204 7.145109 40 H 7.109442 4.979049 4.551611 4.566329 4.737963 41 H 4.533144 3.895092 2.722534 3.780232 3.653967 42 H 5.438916 6.153209 5.413662 6.115909 6.037267 43 H 4.436849 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272219 1.087342 2.157241 2.846672 4.213367 46 H 6.184338 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818622 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827998 7.187681 6.529847 10.533352 7.362482 28 C 6.071488 8.466742 7.874491 11.876157 8.738691 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910535 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425884 7.714577 32 H 7.059799 8.502738 7.734126 10.106492 8.040413 33 H 5.473845 7.181850 7.017166 11.439821 8.010367 34 H 2.469335 4.213062 3.202406 7.087679 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677117 4.580161 2.144447 41 H 4.847725 7.102208 6.268093 9.800312 6.919761 42 H 7.580172 9.971503 9.579681 13.920243 10.585972 43 H 6.474828 8.685096 8.601757 13.554549 9.808965 44 H 3.044476 4.662476 4.599494 9.534965 5.743866 45 H 2.632096 3.930170 3.455485 7.854041 4.314689 46 H 2.745149 4.782141 4.140271 8.473089 5.014245 47 H 2.699051 4.526399 4.395801 9.382520 5.560967 48 H 3.427901 5.713553 5.374891 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015436 9.053642 8.998998 7.884242 6.673712 27 C 8.706290 9.618487 9.368544 8.137972 7.045779 28 C 10.083286 10.999958 10.732047 9.483125 8.411857 29 C 10.820297 11.833708 11.693544 10.504162 9.355609 30 C 10.279742 11.387016 11.407194 10.315776 9.085061 31 C 8.923800 10.050478 10.126105 9.084344 7.825455 32 H 8.968635 9.532355 9.245826 8.346843 7.705883 33 H 8.978007 10.028288 10.214251 9.379796 8.252061 34 H 5.148629 6.027095 5.843526 4.702631 3.516897 35 H 6.802563 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704393 7.417403 6.422620 42 H 11.894843 12.899588 12.733650 11.524859 10.396034 43 H 10.990782 12.148262 12.253181 11.211709 9.951161 44 H 6.708174 7.877775 8.206318 7.444930 6.197121 45 H 5.311066 6.356370 6.567991 5.796200 4.630474 46 H 6.362429 7.338249 7.212591 6.061897 4.842179 47 H 6.749065 7.894657 8.045006 7.085683 5.785081 48 H 7.780553 8.868225 8.852720 7.736813 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137104 5.136009 5.710436 6.256623 6.252309 33 H 3.395676 4.310121 4.740023 4.451054 3.559730 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938642 9.113836 37 H 8.326475 9.154198 10.513585 11.136021 10.473286 38 H 10.034381 10.646055 12.028441 12.830144 12.335319 39 H 8.099968 8.171422 9.468227 10.583378 10.535045 40 H 5.844656 6.096432 7.444636 8.443662 8.269318 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451709 46 H 3.360038 3.611562 4.716422 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795160 4.214831 3.949803 31 32 33 34 35 31 C 0.000000 32 H 5.715395 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390217 5.247607 0.000000 35 H 2.804533 7.004059 4.398966 3.488095 0.000000 36 H 7.763947 9.350315 8.015658 5.249474 5.199871 37 H 9.099237 9.418091 9.050840 5.696319 6.829036 38 H 10.984222 10.354210 10.832753 7.057185 8.936681 39 H 9.376402 8.350387 9.752139 4.963162 8.037910 40 H 7.066474 7.169684 7.724043 2.689751 5.584947 41 H 3.358345 5.063914 5.009587 3.154517 4.414017 42 H 3.376745 6.939955 5.224849 6.904383 5.947381 43 H 2.129402 6.930848 3.786211 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682952 3.704673 2.395964 3.255694 46 H 4.353307 7.438574 6.392979 2.552159 3.054041 47 H 4.500931 8.579358 6.691780 3.836278 2.508405 48 H 3.199533 7.594376 5.775820 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175464 8.844538 10.137702 7.346898 5.421259 42 H 10.993851 12.214015 13.900800 11.565351 9.465172 43 H 9.610829 11.099789 13.062899 11.484714 9.181656 44 H 5.522428 6.720092 8.685362 7.982273 5.776374 45 H 4.826720 5.504193 7.207134 6.317670 4.271442 46 H 5.799765 6.801712 8.358195 6.287634 3.971286 47 H 5.429583 6.936209 8.818142 7.500489 5.133952 48 H 6.718149 8.072202 9.856834 7.990645 5.625351 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246959 4.715953 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371166 6.436789 6.187900 4.651743 4.332316 47 H 4.719871 6.816330 6.074717 4.766472 4.906619 48 H 3.315582 5.103890 4.705187 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841492911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442962120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000001 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2719. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3142 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2473 545. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005896 0.000002289 2 9 0.000002955 0.000004452 0.000002056 3 9 -0.000002912 -0.000002561 -0.000001332 4 8 -0.000001208 -0.000001394 -0.000000597 5 7 0.000004933 -0.000001253 -0.000000108 6 7 0.000004878 -0.000003862 -0.000000781 7 7 0.000007415 -0.000003254 -0.000000452 8 7 -0.000001478 0.000001301 0.000000444 9 7 -0.000003682 -0.000007652 -0.000003382 10 6 0.000006449 -0.000005000 -0.000001148 11 6 0.000006623 -0.000000759 0.000000408 12 6 0.000003185 0.000000518 0.000000609 13 6 0.000000396 0.000000835 0.000000347 14 6 -0.000001193 0.000003220 0.000001176 15 6 -0.000004187 0.000003468 0.000000870 16 6 -0.000001018 0.000003310 0.000001133 17 6 -0.000000117 0.000004226 0.000001647 18 6 -0.000001144 0.000001723 0.000000565 19 6 -0.000003235 -0.000006018 -0.000002722 20 6 -0.000001684 -0.000000171 -0.000000293 21 6 -0.000000813 0.000000023 -0.000000114 22 6 -0.000001404 -0.000001830 -0.000000879 23 6 -0.000002785 -0.000004024 -0.000001886 24 6 -0.000003551 -0.000004306 -0.000002186 25 6 -0.000002983 -0.000002421 -0.000001255 26 6 0.000000087 0.000000887 0.000000317 27 6 -0.000001360 -0.000000914 -0.000000524 28 6 -0.000001475 -0.000000805 -0.000000542 29 6 -0.000000130 0.000000997 0.000000404 30 6 0.000001405 0.000002746 0.000001227 31 6 0.000001536 0.000002578 0.000001165 32 1 0.000006825 -0.000006924 -0.000001918 33 1 0.000007120 0.000000839 0.000001178 34 1 -0.000001365 -0.000001186 -0.000000686 35 1 -0.000000131 0.000004896 0.000001912 36 1 0.000000168 0.000005054 0.000002014 37 1 0.000000205 0.000001720 0.000000690 38 1 -0.000000743 -0.000001668 -0.000000755 39 1 -0.000004549 -0.000006020 -0.000002872 40 1 -0.000003624 -0.000002607 -0.000001420 41 1 -0.000002404 -0.000002378 -0.000001197 42 1 -0.000000256 0.000000996 0.000000382 43 1 0.000002444 0.000004240 0.000001933 44 1 0.000004253 0.000002400 0.000001449 45 1 0.000003270 0.000000102 0.000000401 46 1 -0.000005261 0.000001812 0.000000097 47 1 -0.000005184 0.000005194 0.000001433 48 1 -0.000004409 0.000003575 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007652 RMS 0.000002882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 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= 5.50D-11 DEPred=-1.72D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.78806436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 0.00000 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-0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D104 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D105 0.02857 0.00000 0.00000 0.00000 0.00000 0.02857 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D109 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D110 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D111 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D112 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 0.00432 -0.00000 0.00000 -0.00000 -0.00000 0.00432 D116 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D117 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D118 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D119 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12274 -0.00000 0.00000 -0.00000 -0.00000 3.12274 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01615 -0.00000 0.00000 -0.00000 -0.00000 -0.01615 D124 -3.13702 0.00000 0.00000 0.00000 0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.701821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103436 6.707366 2 9 0 -1.697008 11.031332 3.033308 3 9 0 2.321696 9.168305 -0.073668 4 8 0 1.177109 8.315093 4.493239 5 7 0 1.079487 11.286960 4.980480 6 7 0 2.365760 11.070368 5.323377 7 7 0 2.157509 13.025863 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577534 4.015284 12.028150 10 6 0 2.968063 12.140470 4.841996 11 6 0 0.976230 12.449071 4.316283 12 6 0 0.046925 10.313924 5.241098 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319582 4.396129 15 6 0 -1.263067 7.089961 3.487267 16 6 0 -1.428185 7.895643 5.824562 17 6 0 -2.170574 7.374894 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820978 4.525280 11.312735 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209760 6.269770 10.078400 22 6 0 0.686068 5.658931 10.933822 23 6 0 1.889902 5.153164 10.432327 24 6 0 2.181767 5.265498 9.070251 25 6 0 1.275994 5.876083 8.223174 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995450 28 6 0 1.318260 9.627103 0.694060 29 6 0 0.425112 10.532912 0.153627 30 6 0 -0.603145 11.000356 0.960304 31 6 0 -0.697122 10.542545 2.259201 32 1 0 4.028920 12.289722 4.956925 33 1 0 0.035996 12.825306 3.949059 34 1 0 0.990445 7.853045 5.328562 35 1 0 -2.085185 8.975594 4.125574 36 1 0 -2.727366 7.232362 8.982261 37 1 0 -1.128293 6.670793 10.482296 38 1 0 0.463890 5.576442 11.987647 39 1 0 3.111325 4.873573 8.683837 40 1 0 1.495427 5.957800 7.169225 41 1 0 1.937474 8.463538 2.382140 42 1 0 0.535754 10.864233 -0.867928 43 1 0 -1.327373 11.713801 0.596283 44 1 0 -0.907541 10.831619 5.209930 45 1 0 0.199402 9.921307 6.243553 46 1 0 -0.412923 6.452162 3.721839 47 1 0 -2.178820 6.518866 3.627763 48 1 0 -1.198165 7.387794 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850250 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382807 3.400845 5.619270 3.013125 0.000000 6 N 6.202786 4.663906 5.722577 3.113447 1.348698 7 N 7.487682 4.497052 5.768012 4.819952 2.185708 8 N 2.551088 5.225528 7.390169 2.792945 4.523888 9 N 9.328285 12.567932 13.213053 9.001405 10.430109 10 C 7.364976 5.124883 5.780598 4.238238 2.077108 11 C 6.296647 3.286672 5.643171 4.142637 1.342506 12 C 3.966909 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752931 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955658 4.301387 17 C 1.711817 6.243971 9.474003 4.990191 5.952117 18 C 2.538353 6.275261 8.760103 4.096678 5.467542 19 C 8.171468 11.458178 12.306793 7.973113 9.426058 20 C 3.975386 7.547051 9.487650 4.770102 6.243078 21 C 4.688072 8.632364 10.856991 6.107436 7.267953 22 C 6.059508 9.846820 11.668583 6.984084 8.201937 23 C 6.748946 10.107634 11.255387 6.765991 8.246385 24 C 6.284004 9.205130 9.942974 5.590922 7.362014 25 C 4.971929 7.896204 8.987202 4.457686 6.311202 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367517 31 C 5.531718 1.355701 4.055129 3.669497 3.334045 32 H 8.284691 6.170097 6.161553 4.913807 3.115324 33 H 6.208069 2.657112 5.897492 4.684046 2.125844 34 H 4.137657 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133292 10.547547 6.047194 6.851726 37 H 4.410330 8.650154 11.382810 6.624757 7.513539 38 H 6.752841 10.705396 12.721174 8.010933 9.060318 39 H 7.106807 9.641916 9.785813 5.757288 7.679502 40 H 4.915324 7.282731 7.965523 3.580371 5.776120 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888822 43 H 7.270602 2.557632 4.499343 5.745425 5.019597 44 H 3.696738 2.323968 6.411785 3.345492 2.051406 45 H 3.625284 3.890270 6.706596 2.568936 2.057890 46 H 4.223619 4.805387 5.409385 2.567834 5.214090 47 H 3.538190 4.576884 6.401153 3.903554 5.931368 48 H 4.648472 3.724715 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851018 6.688514 0.000000 9 N 9.807986 12.012818 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864204 0.000000 11 C 2.201330 1.318749 5.760661 11.720429 2.083028 12 C 2.440485 3.587388 3.289174 9.909699 3.468227 13 C 3.197765 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690635 6.889102 3.133008 10.287455 6.726470 16 C 4.972331 6.463628 1.301575 8.865604 6.189588 17 C 6.464710 8.097740 2.300820 7.744351 7.717021 18 C 5.742072 7.617909 1.376355 6.843680 7.046252 19 C 8.883570 11.096321 6.464995 1.159436 9.994160 20 C 6.221876 8.289716 2.455755 5.377741 7.517193 21 C 7.231133 9.255800 3.729670 4.819526 8.484316 22 C 7.973838 10.081026 4.867851 3.501386 9.183039 23 C 7.832056 10.037445 5.070809 2.586411 9.013140 24 C 6.911543 9.155970 4.228662 3.501481 8.109355 25 C 6.047892 8.245625 2.849227 4.820530 7.316967 26 C 3.619716 4.165591 4.409663 11.309560 4.257385 27 C 3.999040 4.543959 5.166956 11.523269 4.468951 28 C 4.960931 4.962656 6.509670 12.847507 5.122913 29 C 5.548088 5.067736 7.178360 13.907607 5.570606 30 C 5.277850 4.721637 6.658255 13.739233 5.396381 31 C 4.364518 4.257590 5.336226 12.502408 4.760019 32 H 2.094568 2.144718 6.883998 10.893681 1.077452 33 H 3.224338 2.147066 6.088769 12.467185 3.140598 34 H 3.498955 5.419228 1.960036 8.142844 4.746551 35 H 5.062975 5.866218 3.314876 10.914293 6.005416 36 H 7.352391 8.954735 3.340584 7.705764 8.583079 37 H 7.627523 9.513512 4.076027 5.620161 8.860615 38 H 8.843801 10.900983 5.825753 3.483337 10.020862 39 H 7.088640 9.347290 4.861747 3.484027 8.221196 40 H 5.504814 7.690533 2.492039 5.631846 6.768313 41 H 3.953462 4.920326 4.918827 10.748129 4.542338 42 H 6.459387 5.753506 8.246826 14.915407 6.336257 43 H 6.033130 5.189928 7.413491 14.629179 6.054659 44 H 3.283956 3.899512 3.763502 10.633271 4.107162 45 H 2.619193 4.195461 2.695978 8.930534 3.815041 46 H 5.622617 7.075337 2.924493 9.531890 6.711384 47 H 6.651652 7.841266 3.442856 10.486660 7.717979 48 H 5.879074 6.795459 4.132712 11.228074 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867008 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053989 4.644566 4.772093 3.903874 4.682844 18 C 6.703058 4.263560 4.238170 3.656465 4.325926 19 C 10.730327 8.835641 8.880665 8.881277 9.192114 20 C 7.544536 5.242681 5.249535 4.912653 5.438130 21 C 8.531842 6.310353 6.508814 6.131025 6.724968 22 C 9.485885 7.381366 7.567699 7.321288 7.829313 23 C 9.564050 7.548435 7.584621 7.508221 7.869323 24 C 8.698118 6.686297 6.540812 6.558143 6.809203 25 C 7.652308 5.486148 5.286635 5.199986 5.509005 26 C 3.290234 2.527701 1.516850 2.516212 3.004205 27 C 4.024056 3.636015 2.525889 3.554997 3.567800 28 C 4.604453 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118619 6.635640 7.563236 33 H 1.077240 2.824274 3.703229 4.709219 5.898728 34 H 4.706206 2.637008 1.919494 2.478743 3.008485 35 H 4.633970 2.753437 2.157452 1.089591 2.153817 36 H 7.918462 5.584713 5.821820 4.936868 5.688533 37 H 8.708458 6.490277 6.815686 6.306889 7.008872 38 H 10.312388 8.254303 8.534745 8.253610 8.805088 39 H 9.001240 7.130247 6.869237 7.025203 7.145069 40 H 7.109532 4.979121 4.551649 4.566329 4.737920 41 H 4.533141 3.895093 2.722534 3.780233 3.653969 42 H 5.438913 6.153211 5.413663 6.115910 6.037269 43 H 4.436847 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184337 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818619 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533349 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560240 11.425892 7.714578 32 H 7.059796 8.502706 7.734119 10.106533 8.040420 33 H 5.473838 7.181827 7.017163 11.439855 8.010376 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260011 4.326821 9.773998 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920242 10.585969 43 H 6.474827 8.685090 8.601756 13.554557 9.808967 44 H 3.044470 4.662452 4.599491 9.534989 5.743873 45 H 2.632092 3.930143 3.455481 7.854068 4.314698 46 H 2.745148 4.782148 4.140263 8.473057 5.014228 47 H 2.699054 4.526418 4.395800 9.382492 5.560956 48 H 3.427902 5.713562 5.374887 10.150473 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884258 6.673728 27 C 8.706275 9.618473 9.368541 8.137981 7.045790 28 C 10.083271 10.999944 10.732043 9.483133 8.411866 29 C 10.820284 11.833697 11.693544 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315792 9.085076 31 C 8.923789 10.050470 10.126111 9.084362 7.825473 32 H 8.968597 9.532331 9.245857 8.346924 7.705955 33 H 8.977988 10.028282 10.214279 9.379852 8.252111 34 H 5.148612 6.027082 5.843526 4.702646 3.516915 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285870 9.086424 8.704387 7.417409 6.422628 42 H 11.894830 12.899576 12.733648 11.524869 10.396044 43 H 10.990772 12.148255 12.253186 11.211726 9.951177 44 H 6.708157 7.877769 8.206338 7.444972 6.197161 45 H 5.311044 6.356360 6.568014 5.796252 4.630527 46 H 6.362421 7.338235 7.212562 6.061856 4.842140 47 H 6.749071 7.894654 8.044982 7.085642 5.785041 48 H 7.780548 8.868215 8.852698 7.736782 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137112 5.136020 5.710450 6.256636 6.252318 33 H 3.395665 4.310111 4.740012 4.451042 3.559719 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938637 9.113829 37 H 8.326449 9.154172 10.513560 11.135997 10.473262 38 H 10.034364 10.646035 12.028421 12.830125 12.335303 39 H 8.099995 8.171442 9.468245 10.583399 10.535071 40 H 5.844687 6.096457 7.444658 8.443686 8.269345 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611567 4.716428 5.485157 5.324314 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949805 31 32 33 34 35 31 C 0.000000 32 H 5.715402 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390227 5.247607 0.000000 35 H 2.804532 7.004061 4.398959 3.488094 0.000000 36 H 7.763939 9.350274 8.015629 5.249465 5.199872 37 H 9.099213 9.418011 9.050789 5.696292 6.829031 38 H 10.984207 10.354159 10.832729 7.057166 8.936678 39 H 9.376431 8.350515 9.752221 4.963189 8.037914 40 H 7.066505 7.169804 7.724121 2.689795 5.584951 41 H 3.358345 5.063926 5.009577 3.154516 4.414017 42 H 3.376744 6.939968 5.224838 6.904383 5.947381 43 H 2.129402 6.930856 3.786202 6.532395 4.530778 44 H 2.972312 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704675 2.395968 3.255695 46 H 4.353311 7.438583 6.392974 2.552150 3.054041 47 H 4.500931 8.579364 6.691772 3.836272 2.508405 48 H 3.199535 7.594383 5.775812 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844512 10.137679 7.346915 5.421283 42 H 10.993847 12.213992 13.900781 11.565370 9.465194 43 H 9.610822 11.099766 13.062885 11.484741 9.181683 44 H 5.522400 6.720049 8.685342 7.982332 5.776436 45 H 4.826688 5.504140 7.207109 6.317744 4.271526 46 H 5.799776 6.801715 8.358186 6.287582 3.971229 47 H 5.429607 6.936232 8.818148 7.500433 5.133891 48 H 6.718162 8.072206 9.856829 7.990606 5.625312 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478448 7.181602 6.118475 1.767023 0.000000 46 H 3.371171 6.436795 6.187904 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103892 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841593887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443063063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000001 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2685 2668. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3096 1485. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 0.000005896 0.000002353 2 9 0.000002983 0.000004356 0.000002075 3 9 -0.000002885 -0.000002585 -0.000001343 4 8 -0.000001029 -0.000001393 -0.000000752 5 7 0.000004876 -0.000001401 0.000000222 6 7 0.000004619 -0.000003809 -0.000001139 7 7 0.000007903 -0.000003151 -0.000000295 8 7 -0.000001518 0.000001341 0.000000256 9 7 -0.000003711 -0.000007588 -0.000003426 10 6 0.000006413 -0.000004757 -0.000001190 11 6 0.000006643 -0.000001178 0.000000357 12 6 0.000003313 0.000000680 0.000000606 13 6 0.000000110 0.000000731 0.000000330 14 6 -0.000001169 0.000003318 0.000001103 15 6 -0.000004217 0.000003488 0.000000883 16 6 -0.000000833 0.000003253 0.000001220 17 6 -0.000000368 0.000004178 0.000001588 18 6 -0.000001071 0.000001876 0.000000572 19 6 -0.000003279 -0.000006026 -0.000002733 20 6 -0.000001621 -0.000000243 -0.000000247 21 6 -0.000000896 0.000000029 -0.000000066 22 6 -0.000001361 -0.000001908 -0.000000896 23 6 -0.000002650 -0.000004084 -0.000001908 24 6 -0.000003486 -0.000004315 -0.000002004 25 6 -0.000002995 -0.000002376 -0.000001310 26 6 0.000000176 0.000000810 0.000000385 27 6 -0.000001333 -0.000000949 -0.000000522 28 6 -0.000001422 -0.000000853 -0.000000450 29 6 -0.000000122 0.000000982 0.000000349 30 6 0.000001333 0.000002798 0.000001249 31 6 0.000001389 0.000002757 0.000001252 32 1 0.000006775 -0.000006937 -0.000001939 33 1 0.000007016 0.000000962 0.000001150 34 1 -0.000001388 -0.000001257 -0.000000586 35 1 -0.000000134 0.000004914 0.000001892 36 1 0.000000161 0.000005071 0.000001983 37 1 0.000000219 0.000001654 0.000000678 38 1 -0.000000761 -0.000001686 -0.000000730 39 1 -0.000004557 -0.000005977 -0.000002866 40 1 -0.000003609 -0.000002566 -0.000001434 41 1 -0.000002412 -0.000002385 -0.000001215 42 1 -0.000000254 0.000001010 0.000000346 43 1 0.000002467 0.000004227 0.000001943 44 1 0.000004173 0.000002446 0.000001415 45 1 0.000003225 0.000000070 0.000000411 46 1 -0.000005226 0.000001798 0.000000109 47 1 -0.000005189 0.000005190 0.000001435 48 1 -0.000004418 0.000003590 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007903 RMS 0.000002881 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 0.000000044 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= -2.32D-11 DEPred=-1.70D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.90363057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 -0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 0.00000 0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 1.85403 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12752 -0.00000 0.00000 -0.00000 -0.00000 2.12752 A5 2.23728 0.00000 0.00000 0.00000 0.00000 2.23728 A6 1.78486 0.00000 0.00000 0.00000 0.00000 1.78486 A7 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A8 1.95799 -0.00000 0.00000 0.00000 0.00000 1.95799 A9 2.01145 -0.00000 0.00000 -0.00000 -0.00000 2.01145 A10 2.12126 0.00000 0.00000 -0.00000 -0.00000 2.12126 A11 2.15045 0.00000 0.00000 0.00000 0.00000 2.15045 A12 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A13 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A14 2.21677 -0.00000 0.00000 -0.00000 -0.00000 2.21677 A15 1.97128 -0.00000 0.00000 -0.00000 -0.00000 1.97128 A16 1.87789 0.00000 0.00000 -0.00000 -0.00000 1.87789 A17 1.88572 0.00000 0.00000 0.00000 0.00000 1.88572 A18 1.93288 0.00000 0.00000 -0.00000 -0.00000 1.93288 A19 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A20 1.89837 -0.00000 0.00000 -0.00000 -0.00000 1.89837 A21 1.91348 -0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.92780 -0.00000 0.00000 -0.00000 -0.00000 1.92780 A23 1.86748 0.00000 0.00000 -0.00000 -0.00000 1.86748 A24 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A25 1.93955 -0.00000 0.00000 -0.00000 -0.00000 1.93955 A26 1.91480 -0.00000 0.00000 0.00000 0.00000 1.91480 A27 1.94192 -0.00000 0.00000 -0.00000 -0.00000 1.94192 A28 1.91647 0.00000 0.00000 0.00000 0.00000 1.91648 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A31 1.91159 0.00000 0.00000 -0.00000 -0.00000 1.91159 A32 1.89734 -0.00000 0.00000 -0.00000 -0.00000 1.89734 A33 1.91850 -0.00000 0.00000 -0.00000 -0.00000 1.91849 A34 1.92607 -0.00000 0.00000 0.00000 0.00000 1.92607 A35 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A36 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A37 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98590 0.00000 0.00000 -0.00000 -0.00000 1.98590 A40 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A41 2.14615 -0.00000 0.00000 0.00000 0.00000 2.14615 A42 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A43 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A44 2.24848 0.00000 0.00000 0.00000 0.00000 2.24848 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08567 -0.00000 0.00000 0.00000 0.00000 2.08567 A47 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09203 -0.00000 0.00000 0.00000 0.00000 2.09203 A50 2.07559 -0.00000 0.00000 -0.00000 -0.00000 2.07559 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A53 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A54 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A55 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A56 2.09348 -0.00000 0.00000 -0.00000 -0.00000 2.09348 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A59 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A60 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A61 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A62 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A63 2.10832 0.00000 0.00000 0.00000 0.00000 2.10832 A64 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A66 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A67 2.13462 -0.00000 0.00000 -0.00000 -0.00000 2.13462 A68 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A71 2.10334 0.00000 0.00000 -0.00000 -0.00000 2.10334 A72 2.06831 -0.00000 0.00000 -0.00000 -0.00000 2.06831 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.14027 -0.00000 0.00000 0.00000 0.00000 2.14027 A75 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A76 2.10004 -0.00000 0.00000 0.00000 0.00000 2.10004 A77 2.12056 -0.00000 0.00000 -0.00000 -0.00000 2.12056 A78 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A79 2.12169 0.00000 0.00000 -0.00000 -0.00000 2.12169 A80 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 A81 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A82 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D2 3.13287 -0.00000 0.00000 -0.00001 -0.00001 3.13286 D3 0.00532 0.00000 0.00000 0.00000 0.00000 0.00532 D4 -3.12113 0.00000 0.00000 -0.00000 -0.00000 -3.12113 D5 1.24525 0.00000 0.00000 -0.00001 -0.00001 1.24525 D6 -0.84944 -0.00000 0.00000 -0.00001 -0.00001 -0.84945 D7 -2.93282 0.00000 0.00000 -0.00001 -0.00001 -2.93283 D8 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D9 3.07602 0.00000 0.00000 -0.00000 -0.00000 3.07602 D10 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13719 -0.00000 0.00000 0.00000 0.00000 -3.13719 D12 -3.07195 -0.00000 0.00000 0.00000 0.00000 -3.07195 D13 0.08222 0.00000 0.00000 0.00000 0.00000 0.08222 D14 -1.34612 0.00000 0.00000 0.00001 0.00001 -1.34611 D15 2.79844 0.00000 0.00000 0.00001 0.00001 2.79845 D16 0.75155 0.00000 0.00000 0.00001 0.00001 0.75156 D17 1.70919 0.00000 0.00000 0.00001 0.00001 1.70920 D18 -0.42943 0.00000 0.00000 0.00001 0.00001 -0.42942 D19 -2.47632 -0.00000 0.00000 0.00001 0.00001 -2.47631 D20 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00290 D21 3.13046 -0.00000 0.00000 -0.00000 -0.00000 3.13046 D22 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D25 3.13419 -0.00000 0.00000 -0.00000 -0.00000 3.13418 D26 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D27 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D28 0.01066 0.00000 0.00000 0.00000 0.00000 0.01066 D29 -3.13827 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.730061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902695 8.103403 6.707355 2 9 0 -1.696999 11.031346 3.033322 3 9 0 2.321673 9.168296 -0.073681 4 8 0 1.177101 8.315078 4.493228 5 7 0 1.079509 11.286944 4.980478 6 7 0 2.365782 11.070334 5.323361 7 7 0 2.157543 13.025840 4.211452 8 7 0 -0.480711 7.326359 6.511798 9 7 0 3.577550 4.015336 12.028168 10 6 0 2.968094 12.140434 4.841982 11 6 0 0.976259 12.449060 4.316290 12 6 0 0.046939 10.313917 5.241100 13 6 0 0.063433 9.133610 4.239869 14 6 0 -1.258357 8.319588 4.396130 15 6 0 -1.263090 7.089971 3.487262 16 6 0 -1.428191 7.895642 5.824561 17 6 0 -2.170590 7.374860 8.072479 18 6 0 -0.877311 7.027773 7.795507 19 6 0 2.820989 4.525320 11.312750 20 6 0 0.069020 6.385151 8.712403 21 6 0 -0.209790 6.269722 10.078391 22 6 0 0.686043 5.658895 10.933817 23 6 0 1.889908 5.153190 10.432337 24 6 0 2.181799 5.265572 9.070270 25 6 0 1.276021 5.876144 8.223189 26 6 0 0.193139 9.629453 2.812231 27 6 0 1.221566 9.170869 1.995442 28 6 0 1.318245 9.627100 0.694054 29 6 0 0.425102 10.532919 0.153629 30 6 0 -0.603147 11.000369 0.960312 31 6 0 -0.697122 10.542555 2.259208 32 1 0 4.028953 12.289672 4.956902 33 1 0 0.036025 12.825309 3.949078 34 1 0 0.990440 7.853035 5.328555 35 1 0 -2.085189 8.975608 4.125582 36 1 0 -2.727387 7.232315 8.982244 37 1 0 -1.128349 6.670696 10.482278 38 1 0 0.463843 5.576370 11.987636 39 1 0 3.111382 4.873695 8.683867 40 1 0 1.495476 5.957897 7.169247 41 1 0 1.937457 8.463524 2.382126 42 1 0 0.535742 10.864243 -0.867926 43 1 0 -1.327371 11.713822 0.596298 44 1 0 -0.907523 10.831622 5.209936 45 1 0 0.199416 9.921296 6.243553 46 1 0 -0.412948 6.452166 3.721824 47 1 0 -2.178845 6.518882 3.627762 48 1 0 -1.198193 7.387810 2.442296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850265 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646709 4.215435 4.784839 0.000000 5 N 5.382842 3.400845 5.619268 3.013125 0.000000 6 N 6.202820 4.663903 5.722565 3.113441 1.348698 7 N 7.487719 4.497054 5.768011 4.819953 2.185708 8 N 2.551088 5.225523 7.390171 2.792944 4.523877 9 N 9.328286 12.567917 13.213061 9.001404 10.430073 10 C 7.365012 5.124882 5.780589 4.238234 2.077108 11 C 6.296683 3.286675 5.643173 4.142638 1.342506 12 C 3.966941 2.903499 5.893535 2.414941 1.442534 13 C 3.993461 2.855920 4.869042 1.405149 2.493544 14 C 2.844705 3.066478 5.789311 2.437397 3.822601 15 C 3.752912 3.991087 5.463540 2.909878 5.033095 16 C 1.731084 4.206651 7.104251 2.955660 4.301391 17 C 1.711817 6.243980 9.474005 4.990200 5.952144 18 C 2.538354 6.275261 8.760106 4.096683 5.467547 19 C 8.171469 11.458164 12.306801 7.973112 9.426026 20 C 3.975387 7.547047 9.487655 4.770105 6.243070 21 C 4.688071 8.632373 10.857007 6.107454 7.267979 22 C 6.059508 9.846824 11.668599 6.984099 8.201950 23 C 6.748948 10.107623 11.255395 6.765992 8.246359 24 C 6.284006 9.205106 9.942971 5.590905 7.361953 25 C 4.971932 7.896182 8.987197 4.457667 6.311144 26 C 5.204326 2.363643 3.615496 2.349790 2.869534 27 C 6.352255 3.613391 2.343398 2.640698 3.661747 28 C 7.503185 4.066421 1.344167 4.021821 4.602772 29 C 7.741324 3.611699 2.347519 4.931170 4.929024 30 C 6.834386 2.344107 3.602805 4.781377 4.367516 31 C 5.531729 1.355701 4.055130 3.669497 3.334043 32 H 8.284726 6.170095 6.161539 4.913802 3.115324 33 H 6.208105 2.657120 5.897501 4.684051 2.125844 34 H 4.137666 4.753114 5.717189 0.972676 3.452654 35 H 2.845103 2.360039 6.090268 3.348731 4.011039 36 H 2.442263 7.133303 10.547550 6.047204 6.851759 37 H 4.410328 8.650178 11.382835 6.624788 7.513600 38 H 6.752839 10.705407 12.721196 8.010956 9.060351 39 H 7.106809 9.641881 9.785800 5.757258 7.679411 40 H 4.915329 7.282696 7.965505 3.580328 5.776026 41 H 6.501105 4.497448 2.583663 2.248761 3.931820 42 H 8.765271 4.498088 2.587781 5.970892 5.888820 43 H 7.270612 2.557633 4.499343 5.745425 5.019595 44 H 3.696776 2.323965 6.411784 3.345493 2.051405 45 H 3.625319 3.890268 6.706596 2.568938 2.057891 46 H 4.223603 4.805384 5.409379 2.567832 5.214088 47 H 3.538158 4.576884 6.401151 3.903553 5.931368 48 H 4.648454 3.724712 4.678646 3.272334 5.180110 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851006 6.688503 0.000000 9 N 9.807947 12.012771 7.606753 0.000000 10 C 1.318946 1.355915 6.152874 10.864158 0.000000 11 C 2.201330 1.318749 5.760650 11.720388 2.083028 12 C 2.440485 3.587388 3.289163 9.909674 3.468228 13 C 3.197760 4.419906 2.953627 9.960088 4.223812 14 C 4.643355 5.818186 2.463187 10.008026 5.714939 15 C 5.690629 6.889102 3.133020 10.287480 6.726467 16 C 4.972334 6.463633 1.301575 8.865605 6.189591 17 C 6.464740 8.097768 2.300819 7.744352 7.717051 18 C 5.742078 7.617913 1.376355 6.843682 7.046258 19 C 8.883536 11.096281 6.464996 1.159436 9.994120 20 C 6.221870 8.289707 2.455756 5.377742 7.517185 21 C 7.231166 9.255829 3.729673 4.819526 8.484349 22 C 7.973858 10.081041 4.867854 3.501386 9.183058 23 C 7.832030 10.037413 5.070811 2.586411 9.013109 24 C 6.911472 9.155898 4.228662 3.501481 8.109279 25 C 6.047825 8.245561 2.849226 4.820530 7.316898 26 C 3.619709 4.165592 4.409661 11.309555 4.257380 27 C 3.999030 4.543958 5.166956 11.523271 4.468944 28 C 4.960921 4.962655 6.509670 12.847510 5.122904 29 C 5.548079 5.067735 7.178359 13.907606 5.570598 30 C 5.277843 4.721637 6.658253 13.739227 5.396376 31 C 4.364512 4.257591 5.336223 12.502399 4.760015 32 H 2.094568 2.144718 6.883985 10.893632 1.077452 33 H 3.224338 2.147066 6.088760 12.467146 3.140598 34 H 3.498944 5.419222 1.960035 8.142843 4.746541 35 H 5.062973 5.866220 3.314875 10.914292 6.005415 36 H 7.352428 8.954772 3.340584 7.705766 8.583118 37 H 7.627594 9.513580 4.076032 5.620160 8.860689 38 H 8.843844 10.901021 5.825756 3.483337 10.020907 39 H 7.088530 9.347180 4.861746 3.484027 8.221077 40 H 5.504702 7.690430 2.492036 5.631846 6.768199 41 H 3.953452 4.920325 4.918828 10.748135 4.542331 42 H 6.459377 5.753506 8.246826 14.915407 6.336249 43 H 6.033124 5.189929 7.413488 14.629169 6.054655 44 H 3.283957 3.899512 3.763493 10.633246 4.107162 45 H 2.619196 4.195461 2.695965 8.930505 3.815043 46 H 5.622610 7.075334 2.924510 9.531923 6.711378 47 H 6.651647 7.841267 3.442869 10.486690 7.717976 48 H 5.879068 6.795459 4.132724 11.228101 6.760464 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439666 1.547857 0.000000 14 C 4.696001 2.528857 1.560185 0.000000 15 C 5.867010 3.896916 2.550007 1.529059 0.000000 16 C 5.365620 2.892143 2.503748 1.499663 2.477767 17 C 7.054015 4.644589 4.772102 3.903873 4.682834 18 C 6.703061 4.263564 4.238173 3.656466 4.325930 19 C 10.730291 8.835618 8.880659 8.881282 9.192137 20 C 7.544527 5.242674 5.249535 4.912656 5.438141 21 C 8.531866 6.310373 6.508828 6.131030 6.724971 22 C 9.485896 7.381376 7.567709 7.321293 7.829321 23 C 9.564022 7.548416 7.584617 7.508225 7.869344 24 C 8.698055 6.686252 6.540793 6.558145 6.809234 25 C 7.652251 5.486103 5.286614 5.199988 5.509035 26 C 3.290237 2.527701 1.516850 2.516212 3.004203 27 C 4.024059 3.636015 2.525889 3.554996 3.567797 28 C 4.604455 4.771117 3.793533 4.696151 4.571906 29 C 4.615530 5.106205 4.334308 5.072640 5.081042 30 C 3.981936 4.383944 3.832050 4.406896 4.702362 31 C 3.265969 3.081814 2.546878 3.134167 3.707933 32 H 3.123256 4.454303 5.118615 6.635637 7.563230 33 H 1.077241 2.824275 3.703236 4.709225 5.898735 34 H 4.706201 2.637003 1.919493 2.478745 3.008492 35 H 4.633973 2.753438 2.157452 1.089591 2.153816 36 H 7.918495 5.584740 5.821831 4.936867 5.688520 37 H 8.708517 6.490324 6.815714 6.306897 7.008865 38 H 10.312419 8.254327 8.534763 8.253616 8.805091 39 H 9.001146 7.130181 6.869206 7.025203 7.145109 40 H 7.109441 4.979049 4.551610 4.566329 4.737963 41 H 4.533144 3.895092 2.722534 3.780232 3.653967 42 H 5.438915 6.153209 5.413662 6.115909 6.037267 43 H 4.436849 5.042088 4.676263 5.095519 5.453605 44 H 2.638815 1.086271 2.183353 2.663771 4.134487 45 H 3.272220 1.087342 2.157241 2.846672 4.213367 46 H 6.184337 4.175263 2.772264 2.157932 1.088373 47 H 6.752464 4.686071 3.498469 2.163384 1.088343 48 H 5.818621 4.236244 2.805492 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423944 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715881 6.598113 5.684249 0.000000 20 C 3.586482 2.530787 1.466016 4.218307 0.000000 21 C 4.714147 3.014921 2.496354 3.708396 1.398922 22 C 5.964689 4.392282 3.763893 2.446749 2.417198 23 C 6.305745 5.195420 4.257280 1.426976 2.791332 24 C 5.521225 4.938418 3.753468 2.446477 2.417718 25 C 4.140598 3.761382 2.479113 3.709048 1.398310 26 C 3.835224 6.191980 5.722555 10.257514 6.734458 27 C 4.827998 7.187681 6.529846 10.533352 7.362482 28 C 6.071488 8.466742 7.874491 11.876157 8.738690 29 C 6.522990 8.911742 8.507680 12.897965 9.517530 30 C 5.829318 8.135362 7.910535 12.681638 9.046930 31 C 4.500261 6.782295 6.560241 11.425884 7.714577 32 H 7.059798 8.502737 7.734125 10.106490 8.040412 33 H 5.473845 7.181851 7.017166 11.439821 8.010367 34 H 2.469335 4.213062 3.202406 7.087678 3.801858 35 H 2.117664 4.260010 4.326821 9.773997 5.691221 36 H 3.478344 1.076111 2.207480 6.598754 2.934347 37 H 4.825425 2.718316 2.721996 4.570514 2.155850 38 H 6.851445 5.050075 4.634566 2.667642 3.396640 39 H 6.157558 5.876126 4.619405 2.667718 3.397246 40 H 3.756443 4.032822 2.677117 4.580161 2.144447 41 H 4.847724 7.102208 6.268093 9.800312 6.919761 42 H 7.580172 9.971503 9.579681 13.920243 10.585971 43 H 6.474828 8.685096 8.601757 13.554549 9.808965 44 H 3.044476 4.662477 4.599495 9.534966 5.743867 45 H 2.632096 3.930170 3.455485 7.854041 4.314689 46 H 2.745149 4.782141 4.140271 8.473089 5.014245 47 H 2.699051 4.526398 4.395801 9.382520 5.560967 48 H 3.427901 5.713553 5.374891 10.150499 6.474982 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421734 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015437 9.053642 8.998998 7.884242 6.673711 27 C 8.706290 9.618487 9.368544 8.137971 7.045779 28 C 10.083286 10.999958 10.732047 9.483124 8.411856 29 C 10.820297 11.833708 11.693544 10.504162 9.355608 30 C 10.279743 11.387017 11.407194 10.315776 9.085061 31 C 8.923800 10.050478 10.126105 9.084343 7.825455 32 H 8.968634 9.532354 9.245825 8.346841 7.705881 33 H 8.978008 10.028289 10.214252 9.379796 8.252061 34 H 5.148629 6.027095 5.843526 4.702630 3.516896 35 H 6.802564 8.064265 8.377794 7.511424 6.139608 36 H 2.909711 4.235066 5.267347 5.289228 4.294490 37 H 1.080581 2.125946 3.378638 3.863317 3.393493 38 H 2.140031 1.080146 2.152138 3.399851 3.862714 39 H 3.863130 3.400160 2.151107 1.080278 2.141419 40 H 3.386486 3.862198 3.383915 2.136408 1.079647 41 H 8.285887 9.086440 8.704393 7.417403 6.422620 42 H 11.894844 12.899588 12.733650 11.524859 10.396034 43 H 10.990783 12.148262 12.253181 11.211709 9.951161 44 H 6.708175 7.877776 8.206319 7.444931 6.197121 45 H 5.311066 6.356370 6.567991 5.796200 4.630474 46 H 6.362429 7.338249 7.212591 6.061897 4.842179 47 H 6.749065 7.894657 8.045005 7.085683 5.785081 48 H 7.780553 8.868225 8.852720 7.736813 6.467271 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137105 5.136010 5.710438 6.256625 6.252311 33 H 3.395675 4.310120 4.740022 4.451053 3.559729 34 H 3.181703 3.591621 4.973265 5.855019 5.614871 35 H 2.709831 3.938306 4.876801 4.950069 4.039188 36 H 7.234971 8.256369 9.528706 9.938643 9.113837 37 H 8.326475 9.154198 10.513585 11.136021 10.473287 38 H 10.034381 10.646055 12.028441 12.830144 12.335319 39 H 8.099968 8.171421 9.468226 10.583377 10.535044 40 H 5.844655 6.096431 7.444635 8.443662 8.269318 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862810 3.370941 2.159085 1.079825 44 H 2.899251 4.198106 5.176689 5.237495 4.263851 45 H 3.443716 4.433325 5.668797 6.124719 5.451710 46 H 3.360038 3.611562 4.716421 5.485152 5.324310 47 H 3.995879 4.610889 5.522436 5.912920 5.448104 48 H 2.664136 3.038785 3.795159 4.214830 3.949802 31 32 33 34 35 31 C 0.000000 32 H 5.715396 0.000000 33 H 2.933281 4.152841 0.000000 34 H 4.416138 5.390217 5.247607 0.000000 35 H 2.804533 7.004059 4.398966 3.488095 0.000000 36 H 7.763948 9.350314 8.015659 5.249474 5.199871 37 H 9.099238 9.418091 9.050841 5.696320 6.829037 38 H 10.984222 10.354210 10.832754 7.057185 8.936681 39 H 9.376402 8.350384 9.752139 4.963162 8.037910 40 H 7.066474 7.169682 7.724043 2.689750 5.584947 41 H 3.358345 5.063915 5.009586 3.154517 4.414017 42 H 3.376745 6.939957 5.224847 6.904383 5.947381 43 H 2.129402 6.930850 3.786211 6.532395 4.530778 44 H 2.972310 5.153517 2.540637 3.533881 2.451022 45 H 4.130950 4.682951 3.704673 2.395964 3.255694 46 H 4.353307 7.438574 6.392979 2.552159 3.054041 47 H 4.500931 8.579358 6.691780 3.836278 2.508405 48 H 3.199533 7.594377 5.775819 3.651991 2.478168 36 37 38 39 40 36 H 0.000000 37 H 2.263281 0.000000 38 H 4.685988 2.449230 0.000000 39 H 6.304232 4.943563 4.291632 0.000000 40 H 4.769033 4.285874 4.942337 2.465911 0.000000 41 H 8.175463 8.844538 10.137702 7.346898 5.421258 42 H 10.993851 12.214015 13.900800 11.565351 9.465172 43 H 9.610830 11.099790 13.062900 11.484713 9.181656 44 H 5.522429 6.720093 8.685363 7.982273 5.776374 45 H 4.826720 5.504194 7.207135 6.317670 4.271441 46 H 5.799765 6.801712 8.358194 6.287634 3.971286 47 H 5.429583 6.936208 8.818141 7.500490 5.133952 48 H 6.718149 8.072201 9.856834 7.990646 5.625351 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658144 6.246958 4.715953 0.000000 45 H 4.478448 7.181601 6.118474 1.767023 0.000000 46 H 3.371165 6.436788 6.187900 4.651743 4.332316 47 H 4.719871 6.816330 6.074716 4.766472 4.906619 48 H 3.315582 5.103890 4.705186 4.427659 4.777176 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388966 0.0704166 0.0657472 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841363682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6442832895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= -0.000002 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1212 314. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000139 0.000005896 0.000002287 2 9 0.000002959 0.000004452 0.000002050 3 9 -0.000002908 -0.000002563 -0.000001337 4 8 -0.000001209 -0.000001390 -0.000000592 5 7 0.000004955 -0.000001217 -0.000000127 6 7 0.000004890 -0.000003877 -0.000000765 7 7 0.000007375 -0.000003250 -0.000000443 8 7 -0.000001477 0.000001306 0.000000438 9 7 -0.000003685 -0.000007650 -0.000003384 10 6 0.000006452 -0.000005025 -0.000001154 11 6 0.000006612 -0.000000755 0.000000399 12 6 0.000003183 0.000000509 0.000000608 13 6 0.000000403 0.000000833 0.000000340 14 6 -0.000001197 0.000003220 0.000001183 15 6 -0.000004189 0.000003467 0.000000871 16 6 -0.000001022 0.000003305 0.000001133 17 6 -0.000000123 0.000004230 0.000001643 18 6 -0.000001147 0.000001720 0.000000567 19 6 -0.000003244 -0.000006012 -0.000002731 20 6 -0.000001683 -0.000000170 -0.000000290 21 6 -0.000000813 0.000000021 -0.000000107 22 6 -0.000001391 -0.000001834 -0.000000888 23 6 -0.000002783 -0.000004025 -0.000001889 24 6 -0.000003554 -0.000004309 -0.000002168 25 6 -0.000002970 -0.000002427 -0.000001253 26 6 0.000000096 0.000000891 0.000000307 27 6 -0.000001363 -0.000000913 -0.000000517 28 6 -0.000001470 -0.000000815 -0.000000526 29 6 -0.000000131 0.000001002 0.000000394 30 6 0.000001398 0.000002750 0.000001233 31 6 0.000001531 0.000002580 0.000001175 32 1 0.000006833 -0.000006922 -0.000001916 33 1 0.000007130 0.000000835 0.000001182 34 1 -0.000001364 -0.000001184 -0.000000686 35 1 -0.000000133 0.000004895 0.000001913 36 1 0.000000167 0.000005055 0.000002017 37 1 0.000000204 0.000001721 0.000000690 38 1 -0.000000744 -0.000001667 -0.000000754 39 1 -0.000004552 -0.000006019 -0.000002873 40 1 -0.000003624 -0.000002608 -0.000001422 41 1 -0.000002408 -0.000002374 -0.000001201 42 1 -0.000000256 0.000000998 0.000000378 43 1 0.000002443 0.000004240 0.000001933 44 1 0.000004249 0.000002397 0.000001447 45 1 0.000003271 0.000000102 0.000000404 46 1 -0.000005261 0.000001813 0.000000097 47 1 -0.000005183 0.000005194 0.000001433 48 1 -0.000004409 0.000003575 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007650 RMS 0.000002882 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 0.000000045 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= 4.46D-11 DEPred=-1.73D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.00540957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 -0.00000 0.00000 -0.00000 -0.00000 3.27128 R2 3.23487 0.00000 0.00000 0.00000 0.00000 3.23487 R3 2.56190 0.00000 0.00000 0.00000 0.00000 2.56190 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.65535 -0.00000 0.00000 -0.00000 -0.00000 2.65535 R6 1.83809 -0.00000 0.00000 -0.00000 -0.00000 1.83809 R7 2.54867 0.00000 0.00000 0.00000 0.00000 2.54867 R8 2.53697 -0.00000 0.00000 0.00000 0.00000 2.53697 R9 2.72599 0.00000 0.00000 -0.00000 -0.00000 2.72599 R10 2.49245 -0.00000 0.00000 -0.00000 -0.00000 2.49245 R11 2.56231 0.00000 0.00000 0.00000 0.00000 2.56231 R12 2.49207 -0.00000 0.00000 -0.00000 -0.00000 2.49207 R13 2.45962 0.00000 0.00000 0.00000 0.00000 2.45962 R14 2.60093 -0.00000 0.00000 -0.00000 -0.00000 2.60093 R15 2.19102 0.00000 0.00000 -0.00000 -0.00000 2.19102 R16 2.03609 0.00000 0.00000 0.00000 0.00000 2.03609 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92503 -0.00000 0.00000 -0.00000 -0.00000 2.92503 R19 2.05276 -0.00000 0.00000 -0.00000 -0.00000 2.05276 R20 2.05478 -0.00000 0.00000 0.00000 0.00000 2.05478 R21 2.94832 0.00000 0.00000 0.00000 0.00000 2.94832 R22 2.86643 0.00000 0.00000 0.00000 0.00000 2.86643 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83395 -0.00000 0.00000 -0.00000 -0.00000 2.83395 R25 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R26 2.05673 -0.00000 0.00000 -0.00000 -0.00000 2.05673 R27 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77037 -0.00000 0.00000 -0.00000 -0.00000 2.77037 R32 2.69659 0.00000 0.00000 0.00000 0.00000 2.69659 R33 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R34 2.64242 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.747622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103436 6.707366 2 9 0 -1.697007 11.031332 3.033308 3 9 0 2.321696 9.168305 -0.073668 4 8 0 1.177109 8.315093 4.493239 5 7 0 1.079487 11.286960 4.980480 6 7 0 2.365760 11.070367 5.323376 7 7 0 2.157508 13.025864 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577534 4.015284 12.028150 10 6 0 2.968063 12.140471 4.841995 11 6 0 0.976230 12.449071 4.316283 12 6 0 0.046926 10.313924 5.241098 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319582 4.396129 15 6 0 -1.263067 7.089960 3.487267 16 6 0 -1.428185 7.895643 5.824562 17 6 0 -2.170574 7.374894 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820978 4.525280 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209760 6.269770 10.078400 22 6 0 0.686068 5.658931 10.933822 23 6 0 1.889902 5.153164 10.432327 24 6 0 2.181767 5.265498 9.070251 25 6 0 1.275994 5.876083 8.223174 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995450 28 6 0 1.318260 9.627103 0.694060 29 6 0 0.425112 10.532912 0.153628 30 6 0 -0.603145 11.000356 0.960304 31 6 0 -0.697122 10.542545 2.259201 32 1 0 4.028920 12.289722 4.956923 33 1 0 0.035995 12.825306 3.949060 34 1 0 0.990445 7.853044 5.328562 35 1 0 -2.085185 8.975594 4.125573 36 1 0 -2.727366 7.232362 8.982261 37 1 0 -1.128293 6.670794 10.482296 38 1 0 0.463890 5.576443 11.987648 39 1 0 3.111325 4.873573 8.683837 40 1 0 1.495427 5.957799 7.169225 41 1 0 1.937474 8.463538 2.382140 42 1 0 0.535754 10.864234 -0.867928 43 1 0 -1.327373 11.713801 0.596284 44 1 0 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6.243971 9.474003 4.990191 5.952117 18 C 2.538353 6.275261 8.760103 4.096678 5.467542 19 C 8.171468 11.458177 12.306793 7.973113 9.426058 20 C 3.975386 7.547051 9.487651 4.770102 6.243078 21 C 4.688072 8.632363 10.856991 6.107436 7.267953 22 C 6.059508 9.846820 11.668583 6.984084 8.201937 23 C 6.748946 10.107634 11.255388 6.765991 8.246385 24 C 6.284004 9.205130 9.942975 5.590922 7.362014 25 C 4.971930 7.896204 8.987203 4.457686 6.311202 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367517 31 C 5.531718 1.355701 4.055129 3.669497 3.334044 32 H 8.284691 6.170096 6.161551 4.913808 3.115324 33 H 6.208068 2.657111 5.897494 4.684047 2.125844 34 H 4.137657 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133292 10.547548 6.047194 6.851726 37 H 4.410330 8.650153 11.382811 6.624757 7.513539 38 H 6.752841 10.705395 12.721174 8.010933 9.060318 39 H 7.106807 9.641916 9.785813 5.757288 7.679502 40 H 4.915324 7.282732 7.965524 3.580372 5.776120 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270602 2.557632 4.499343 5.745425 5.019596 44 H 3.696738 2.323968 6.411786 3.345491 2.051406 45 H 3.625284 3.890270 6.706596 2.568936 2.057891 46 H 4.223619 4.805387 5.409386 2.567834 5.214090 47 H 3.538190 4.576884 6.401153 3.903554 5.931368 48 H 4.648472 3.724715 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688514 0.000000 9 N 9.807987 12.012818 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864205 0.000000 11 C 2.201330 1.318749 5.760661 11.720429 2.083029 12 C 2.440485 3.587387 3.289174 9.909699 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133008 10.287455 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464711 8.097739 2.300820 7.744351 7.717022 18 C 5.742073 7.617909 1.376355 6.843680 7.046253 19 C 8.883571 11.096322 6.464995 1.159436 9.994161 20 C 6.221877 8.289716 2.455755 5.377741 7.517193 21 C 7.231133 9.255800 3.729670 4.819526 8.484316 22 C 7.973839 10.081026 4.867851 3.501386 9.183039 23 C 7.832057 10.037445 5.070809 2.586411 9.013141 24 C 6.911544 9.155971 4.228662 3.501481 8.109356 25 C 6.047893 8.245626 2.849227 4.820530 7.316968 26 C 3.619715 4.165591 4.409664 11.309560 4.257384 27 C 3.999039 4.543959 5.166956 11.523269 4.468951 28 C 4.960930 4.962656 6.509670 12.847507 5.122912 29 C 5.548087 5.067735 7.178360 13.907607 5.570604 30 C 5.277849 4.721636 6.658255 13.739233 5.396379 31 C 4.364517 4.257589 5.336226 12.502408 4.760018 32 H 2.094568 2.144718 6.883998 10.893683 1.077452 33 H 3.224338 2.147066 6.088769 12.467184 3.140598 34 H 3.498955 5.419228 1.960036 8.142844 4.746551 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352391 8.954735 3.340584 7.705764 8.583079 37 H 7.627523 9.513511 4.076027 5.620161 8.860615 38 H 8.843802 10.900983 5.825753 3.483337 10.020863 39 H 7.088641 9.347291 4.861748 3.484027 8.221197 40 H 5.504815 7.690534 2.492039 5.631846 6.768315 41 H 3.953461 4.920326 4.918827 10.748129 4.542338 42 H 6.459385 5.753506 8.246826 14.915408 6.336255 43 H 6.033128 5.189927 7.413491 14.629179 6.054658 44 H 3.283956 3.899512 3.763501 10.633271 4.107162 45 H 2.619193 4.195461 2.695978 8.930534 3.815041 46 H 5.622617 7.075337 2.924493 9.531890 6.711384 47 H 6.651652 7.841266 3.442856 10.486660 7.717979 48 H 5.879073 6.795459 4.132712 11.228074 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053988 4.644565 4.772093 3.903874 4.682844 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730327 8.835641 8.880665 8.881277 9.192114 20 C 7.544536 5.242681 5.249535 4.912653 5.438130 21 C 8.531842 6.310353 6.508814 6.131025 6.724968 22 C 9.485885 7.381366 7.567699 7.321288 7.829313 23 C 9.564050 7.548434 7.584621 7.508221 7.869323 24 C 8.698118 6.686296 6.540812 6.558143 6.809203 25 C 7.652309 5.486148 5.286635 5.199986 5.509005 26 C 3.290234 2.527701 1.516850 2.516213 3.004205 27 C 4.024057 3.636015 2.525889 3.554997 3.567800 28 C 4.604453 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709219 5.898729 34 H 4.706206 2.637007 1.919494 2.478743 3.008485 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918461 5.584712 5.821820 4.936868 5.688533 37 H 8.708457 6.490276 6.815686 6.306889 7.008872 38 H 10.312388 8.254302 8.534745 8.253610 8.805088 39 H 9.001241 7.130246 6.869237 7.025203 7.145069 40 H 7.109533 4.979121 4.551650 4.566329 4.737920 41 H 4.533142 3.895093 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037270 43 H 4.436847 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184338 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560240 11.425892 7.714578 32 H 7.059796 8.502707 7.734120 10.106534 8.040421 33 H 5.473838 7.181826 7.017162 11.439855 8.010376 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685090 8.601756 13.554557 9.808967 44 H 3.044469 4.662452 4.599490 9.534988 5.743872 45 H 2.632092 3.930143 3.455481 7.854067 4.314697 46 H 2.745148 4.782148 4.140263 8.473057 5.014228 47 H 2.699054 4.526418 4.395800 9.382492 5.560956 48 H 3.427902 5.713562 5.374887 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884258 6.673728 27 C 8.706275 9.618473 9.368541 8.137982 7.045791 28 C 10.083271 10.999944 10.732043 9.483133 8.411866 29 C 10.820284 11.833697 11.693544 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315792 9.085076 31 C 8.923788 10.050470 10.126111 9.084362 7.825473 32 H 8.968598 9.532332 9.245859 8.346925 7.705956 33 H 8.977987 10.028281 10.214278 9.379852 8.252111 34 H 5.148612 6.027082 5.843526 4.702646 3.516915 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086424 8.704387 7.417410 6.422629 42 H 11.894830 12.899576 12.733649 11.524869 10.396044 43 H 10.990772 12.148255 12.253186 11.211726 9.951177 44 H 6.708156 7.877768 8.206337 7.444971 6.197160 45 H 5.311043 6.356359 6.568013 5.796252 4.630527 46 H 6.362421 7.338235 7.212562 6.061856 4.842140 47 H 6.749071 7.894654 8.044982 7.085642 5.785042 48 H 7.780549 8.868215 8.852698 7.736782 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137111 5.136019 5.710448 6.256634 6.252316 33 H 3.395666 4.310112 4.740014 4.451044 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938637 9.113829 37 H 8.326449 9.154172 10.513560 11.135996 10.473262 38 H 10.034363 10.646035 12.028421 12.830125 12.335303 39 H 8.099995 8.171443 9.468245 10.583399 10.535071 40 H 5.844687 6.096458 7.444658 8.443686 8.269346 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611568 4.716428 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715401 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390228 5.247608 0.000000 35 H 2.804532 7.004061 4.398959 3.488094 0.000000 36 H 7.763939 9.350274 8.015628 5.249465 5.199872 37 H 9.099212 9.418012 9.050787 5.696292 6.829031 38 H 10.984207 10.354160 10.832728 7.057166 8.936678 39 H 9.376431 8.350517 9.752222 4.963190 8.037914 40 H 7.066506 7.169805 7.724121 2.689795 5.584951 41 H 3.358345 5.063925 5.009579 3.154516 4.414017 42 H 3.376744 6.939966 5.224839 6.904383 5.947381 43 H 2.129402 6.930854 3.786202 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704674 2.395968 3.255695 46 H 4.353311 7.438583 6.392974 2.552150 3.054041 47 H 4.500932 8.579363 6.691772 3.836273 2.508405 48 H 3.199535 7.594382 5.775813 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844512 10.137680 7.346915 5.421284 42 H 10.993847 12.213991 13.900781 11.565371 9.465194 43 H 9.610822 11.099766 13.062885 11.484742 9.181684 44 H 5.522399 6.720047 8.685341 7.982332 5.776435 45 H 4.826688 5.504139 7.207108 6.317744 4.271526 46 H 5.799776 6.801715 8.358186 6.287582 3.971229 47 H 5.429607 6.936232 8.818149 7.500434 5.133891 48 H 6.718162 8.072206 9.856829 7.990606 5.625312 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436795 6.187905 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103893 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6841696727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6443165900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100285.chk" B after Tr= 0.000002 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1643 1370. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3076 1667. Error on total polarization charges = 0.01063 SCF Done: E(RPW6B95D3) = -1797.56013075 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 0.000000116 0.000005896 0.000002356 2 9 0.000002982 0.000004354 0.000002079 3 9 -0.000002885 -0.000002585 -0.000001340 4 8 -0.000001026 -0.000001399 -0.000000758 5 7 0.000004857 -0.000001431 0.000000240 6 7 0.000004602 -0.000003799 -0.000001159 7 7 0.000007947 -0.000003151 -0.000000310 8 7 -0.000001520 0.000001339 0.000000256 9 7 -0.000003708 -0.000007590 -0.000003424 10 6 0.000006410 -0.000004729 -0.000001179 11 6 0.000006647 -0.000001194 0.000000373 12 6 0.000003317 0.000000691 0.000000606 13 6 0.000000099 0.000000737 0.000000335 14 6 -0.000001165 0.000003319 0.000001098 15 6 -0.000004216 0.000003488 0.000000882 16 6 -0.000000824 0.000003254 0.000001222 17 6 -0.000000363 0.000004173 0.000001589 18 6 -0.000001072 0.000001879 0.000000576 19 6 -0.000003273 -0.000006030 -0.000002728 20 6 -0.000001621 -0.000000244 -0.000000252 21 6 -0.000000895 0.000000030 -0.000000070 22 6 -0.000001371 -0.000001906 -0.000000890 23 6 -0.000002651 -0.000004084 -0.000001904 24 6 -0.000003483 -0.000004313 -0.000002016 25 6 -0.000003006 -0.000002370 -0.000001312 26 6 0.000000169 0.000000806 0.000000393 27 6 -0.000001333 -0.000000949 -0.000000524 28 6 -0.000001428 -0.000000843 -0.000000462 29 6 -0.000000120 0.000000978 0.000000356 30 6 0.000001338 0.000002795 0.000001248 31 6 0.000001393 0.000002756 0.000001246 32 1 0.000006768 -0.000006939 -0.000001941 33 1 0.000007008 0.000000968 0.000001146 34 1 -0.000001388 -0.000001259 -0.000000586 35 1 -0.000000133 0.000004914 0.000001891 36 1 0.000000161 0.000005071 0.000001980 37 1 0.000000220 0.000001653 0.000000678 38 1 -0.000000760 -0.000001687 -0.000000731 39 1 -0.000004554 -0.000005977 -0.000002866 40 1 -0.000003609 -0.000002565 -0.000001432 41 1 -0.000002408 -0.000002388 -0.000001213 42 1 -0.000000255 0.000001008 0.000000349 43 1 0.000002467 0.000004226 0.000001943 44 1 0.000004176 0.000002448 0.000001417 45 1 0.000003223 0.000000070 0.000000408 46 1 -0.000005225 0.000001798 0.000000110 47 1 -0.000005190 0.000005190 0.000001435 48 1 -0.000004418 0.000003591 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007947 RMS 0.000002881 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 0.000000047 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -5.32D-11 DEPred=-1.75D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00233 0.00240 0.00332 0.00364 0.00696 Eigenvalues --- 0.00896 0.01147 0.01379 0.01688 0.01766 Eigenvalues --- 0.01811 0.01890 0.01954 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02272 0.02282 0.02293 Eigenvalues --- 0.02305 0.02314 0.02318 0.02333 0.02555 Eigenvalues --- 0.02609 0.02666 0.03405 0.03892 0.04722 Eigenvalues --- 0.04853 0.04990 0.05453 0.05463 0.05598 Eigenvalues --- 0.05697 0.05802 0.05992 0.06609 0.06954 Eigenvalues --- 0.07587 0.08425 0.08486 0.09614 0.12780 Eigenvalues --- 0.14880 0.15606 0.15898 0.15907 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16027 Eigenvalues --- 0.16041 0.16084 0.16198 0.16530 0.17167 Eigenvalues --- 0.19192 0.19607 0.21237 0.22059 0.22269 Eigenvalues --- 0.22902 0.22948 0.23121 0.23653 0.24113 Eigenvalues --- 0.24292 0.24684 0.24971 0.25001 0.25043 Eigenvalues --- 0.25274 0.25719 0.25881 0.26590 0.26699 Eigenvalues --- 0.29526 0.30094 0.30475 0.31162 0.32572 Eigenvalues --- 0.33806 0.34744 0.34954 0.34991 0.35062 Eigenvalues --- 0.35106 0.35246 0.35480 0.35859 0.35951 Eigenvalues --- 0.35990 0.36015 0.36045 0.36074 0.36175 Eigenvalues --- 0.36428 0.36500 0.36795 0.37505 0.38983 Eigenvalues --- 0.39270 0.40608 0.41571 0.42550 0.42962 Eigenvalues --- 0.43311 0.44002 0.46141 0.46222 0.47102 Eigenvalues --- 0.47184 0.47374 0.47626 0.48006 0.48364 Eigenvalues --- 0.48851 0.49695 0.50882 0.52247 0.52977 Eigenvalues --- 0.53589 0.53817 0.54703 0.55843 0.60400 Eigenvalues --- 0.63762 0.68689 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.24329696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32587044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27128 0.00000 0.00000 0.00000 0.00000 3.27128 R2 3.23487 -0.00000 0.00000 -0.00000 -0.00000 3.23487 R3 2.56190 -0.00000 0.00000 -0.00000 -0.00000 2.56190 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R6 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 R7 2.54867 -0.00000 0.00000 -0.00000 -0.00000 2.54867 R8 2.53697 0.00000 0.00000 -0.00000 -0.00000 2.53697 R9 2.72599 -0.00000 0.00000 0.00000 0.00000 2.72599 R10 2.49245 0.00000 0.00000 0.00000 0.00000 2.49245 R11 2.56231 -0.00000 0.00000 -0.00000 -0.00000 2.56231 R12 2.49207 0.00000 0.00000 0.00000 0.00000 2.49207 R13 2.45962 -0.00000 0.00000 -0.00000 -0.00000 2.45962 R14 2.60093 0.00000 0.00000 0.00000 0.00000 2.60093 R15 2.19102 -0.00000 0.00000 0.00000 0.00000 2.19102 R16 2.03609 -0.00000 0.00000 -0.00000 -0.00000 2.03609 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R19 2.05276 0.00000 0.00000 0.00000 0.00000 2.05276 R20 2.05478 0.00000 0.00000 -0.00000 -0.00000 2.05478 R21 2.94832 -0.00000 0.00000 -0.00000 -0.00000 2.94832 R22 2.86643 -0.00000 0.00000 -0.00000 -0.00000 2.86643 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83395 0.00000 0.00000 0.00000 0.00000 2.83395 R25 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R26 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R27 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77037 0.00000 0.00000 0.00000 0.00000 2.77037 R32 2.69659 -0.00000 0.00000 -0.00000 -0.00000 2.69659 R33 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R34 2.64242 0.00000 0.00000 -0.00000 -0.00000 2.64242 R35 2.60986 0.00000 0.00000 -0.00000 -0.00000 2.60986 R36 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R37 2.64326 0.00000 0.00000 0.00000 0.00000 2.64326 R38 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 R39 2.64093 -0.00000 0.00000 -0.00000 -0.00000 2.64093 R40 2.61219 0.00000 0.00000 0.00000 0.00000 2.61219 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62876 0.00000 0.00000 -0.00000 -0.00000 2.62876 R44 2.62676 0.00000 0.00000 0.00000 0.00000 2.62676 R45 2.61241 -0.00000 0.00000 -0.00000 -0.00000 2.61241 R46 2.03737 0.00000 0.00000 0.00000 0.00000 2.03737 R47 2.61184 0.00000 0.00000 -0.00000 -0.00000 2.61184 R48 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60861 0.00000 0.00000 -0.00000 -0.00000 2.60861 R51 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 A1 1.56211 0.00000 0.00000 -0.00000 -0.00000 1.56211 A2 1.85403 0.00000 0.00000 -0.00000 -0.00000 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0.00003 -1.84280 D66 1.28862 0.00000 0.00000 0.00002 0.00002 1.28865 D67 0.24792 0.00000 0.00000 0.00003 0.00003 0.24795 D68 -2.90381 0.00000 0.00000 0.00002 0.00002 -2.90379 D69 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01005 D70 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13949 D71 3.11482 -0.00000 0.00000 0.00000 0.00000 3.11482 D72 -0.01882 0.00000 0.00000 0.00000 0.00000 -0.01882 D73 2.95087 0.00000 0.00000 0.00003 0.00003 2.95090 D74 -0.18951 0.00000 0.00000 0.00003 0.00003 -0.18948 D75 -0.19907 0.00000 0.00000 0.00003 0.00003 -0.19904 D76 2.94374 0.00000 0.00000 0.00003 0.00003 2.94377 D77 3.13799 0.00000 0.00000 0.00000 0.00000 3.13800 D78 -0.01723 0.00000 0.00000 0.00000 0.00000 -0.01723 D79 -0.00480 -0.00000 0.00000 0.00000 0.00000 -0.00480 D80 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D81 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D82 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D83 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D84 3.13676 0.00000 0.00000 -0.00000 -0.00000 3.13676 D85 0.00442 0.00000 0.00000 -0.00000 -0.00000 0.00442 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12371 0.00000 0.00000 -0.00000 -0.00000 -3.12371 D88 0.01068 -0.00000 0.00000 -0.00000 -0.00000 0.01067 D89 3.13779 -0.00000 0.00000 -0.00000 -0.00000 3.13779 D90 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D91 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D92 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D93 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D94 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D95 -0.00137 -0.00000 0.00000 0.00000 0.00000 -0.00137 D96 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D97 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D98 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.00894 -0.00000 0.00000 0.00000 0.00000 -0.00894 D103 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D104 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D105 0.02857 -0.00000 0.00000 -0.00000 -0.00000 0.02857 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11956 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D108 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D109 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D110 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D111 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D112 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D115 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D116 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D117 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D118 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D119 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12274 0.00000 0.00000 0.00000 0.00000 3.12274 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01615 0.00000 0.00000 0.00000 0.00000 -0.01615 D124 -3.13702 -0.00000 0.00000 -0.00000 -0.00000 -3.13702 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.827069D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7311 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7118 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3557 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4051 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9727 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3425 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4425 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3189 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3559 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3187 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3016 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3764 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0775 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0772 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5479 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0863 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0873 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5602 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5291 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4997 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0896 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0884 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0883 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3674 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.466 -DE/DX = 0.0 ! ! R32 R(19,23) 1.427 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3989 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0806 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3988 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0801 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3975 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3823 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0796 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3911 -DE/DX = 0.0 ! ! R44 R(26,31) 1.39 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3824 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3821 -DE/DX = 0.0 ! ! R48 R(29,30) 1.388 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3804 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0798 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5025 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2281 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7644 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8979 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.1866 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2649 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2928 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1844 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2474 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.539 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2118 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4286 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.5554 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0115 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.9459 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5953 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.044 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7459 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6335 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7688 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6341 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.455 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9988 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9075 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1278 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.7102 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2637 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.806 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6916 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7843 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5259 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.7098 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9217 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3554 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5115 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7791 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.7034 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5221 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7835 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2489 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9653 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5482 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6163 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8287 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9782 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5203 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2133 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8643 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9224 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7987 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2498 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.947 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.743 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3081 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9476 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9639 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0284 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0075 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7301 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9453 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3244 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7976 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3027 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8985 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5362 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3046 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1581 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7125 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7752 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5123 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5052 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8665 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6283 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1766 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3236 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4993 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0518 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5638 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3842 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8182 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8993 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2721 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9973 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 179.9889 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0325 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.4995 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3051 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8276 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.3474 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.6701 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.039 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3701 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2428 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4685 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7479 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0098 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.7108 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.1265 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.3394 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.0611 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.9299 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -24.6041 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -141.8824 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.166 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3622 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1014 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6207 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3362 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5756 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3621 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8308 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6107 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8097 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.6666 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.3757 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.4084 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.5769 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.6193 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.3481 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.1828 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.7748 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.2578 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.2141 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5346 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.2528 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.6674 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.9187 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.2939 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.5006 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.7507 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5381 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.9175 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.469 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.5752 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.8113 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -114.9305 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.683 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4844 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4633 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4993 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.2769 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.702 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7394 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.4311 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.59 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4474 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.7868 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.7945 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.5846 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.8341 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.2066 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.3747 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5756 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.8798 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4663 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0784 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 169.0741 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -10.8563 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.4039 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.6657 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.794 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9873 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.275 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9438 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.9487 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.3449 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1193 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.7231 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2533 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8404 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9754 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.6116 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.782 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0747 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1934 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6632 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9351 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2101 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0785 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9334 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0549 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5465 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9092 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3078 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5517 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.5123 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0811 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8548 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6367 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5609 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.7374 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.065 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9803 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0759 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0449 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9887 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8088 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0502 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2476 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9938 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2569 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.585 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) 179.9875 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1706 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.92 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1072 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9254 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902679 8.103436 6.707366 2 9 0 -1.697007 11.031332 3.033308 3 9 0 2.321696 9.168305 -0.073668 4 8 0 1.177109 8.315093 4.493239 5 7 0 1.079487 11.286960 4.980480 6 7 0 2.365760 11.070367 5.323376 7 7 0 2.157508 13.025864 4.211452 8 7 0 -0.480709 7.326351 6.511796 9 7 0 3.577534 4.015284 12.028150 10 6 0 2.968063 12.140471 4.841995 11 6 0 0.976230 12.449071 4.316283 12 6 0 0.046926 10.313924 5.241098 13 6 0 0.063435 9.133614 4.239871 14 6 0 -1.258349 8.319582 4.396129 15 6 0 -1.263067 7.089960 3.487267 16 6 0 -1.428185 7.895643 5.824562 17 6 0 -2.170574 7.374894 8.072491 18 6 0 -0.877303 7.027782 7.795510 19 6 0 2.820978 4.525280 11.312736 20 6 0 0.069024 6.385150 8.712402 21 6 0 -0.209760 6.269770 10.078400 22 6 0 0.686068 5.658931 10.933822 23 6 0 1.889902 5.153164 10.432327 24 6 0 2.181767 5.265498 9.070251 25 6 0 1.275994 5.876083 8.223174 26 6 0 0.193144 9.629453 2.812232 27 6 0 1.221579 9.170875 1.995450 28 6 0 1.318260 9.627103 0.694060 29 6 0 0.425112 10.532912 0.153628 30 6 0 -0.603145 11.000356 0.960304 31 6 0 -0.697122 10.542545 2.259201 32 1 0 4.028920 12.289722 4.956923 33 1 0 0.035995 12.825306 3.949060 34 1 0 0.990445 7.853044 5.328562 35 1 0 -2.085185 8.975594 4.125573 36 1 0 -2.727366 7.232362 8.982261 37 1 0 -1.128293 6.670794 10.482296 38 1 0 0.463890 5.576443 11.987648 39 1 0 3.111325 4.873573 8.683837 40 1 0 1.495427 5.957799 7.169225 41 1 0 1.937474 8.463538 2.382140 42 1 0 0.535754 10.864234 -0.867928 43 1 0 -1.327373 11.713801 0.596284 44 1 0 -0.907541 10.831619 5.209930 45 1 0 0.199403 9.921306 6.243553 46 1 0 -0.412923 6.452162 3.721839 47 1 0 -2.178820 6.518866 3.627763 48 1 0 -1.198165 7.387794 2.442300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850249 0.000000 3 F 8.626150 5.410559 0.000000 4 O 4.646701 4.215436 4.784840 0.000000 5 N 5.382807 3.400845 5.619270 3.013126 0.000000 6 N 6.202786 4.663905 5.722575 3.113447 1.348698 7 N 7.487682 4.497051 5.768013 4.819953 2.185708 8 N 2.551088 5.225528 7.390170 2.792945 4.523888 9 N 9.328285 12.567932 13.213053 9.001405 10.430109 10 C 7.364976 5.124882 5.780597 4.238238 2.077108 11 C 6.296646 3.286671 5.643172 4.142637 1.342506 12 C 3.966909 2.903501 5.893536 2.414940 1.442534 13 C 3.993448 2.855921 4.869042 1.405148 2.493544 14 C 2.844707 3.066478 5.789313 2.437398 3.822601 15 C 3.752931 3.991089 5.463543 2.909878 5.033095 16 C 1.731084 4.206650 7.104252 2.955659 4.301387 17 C 1.711817 6.243971 9.474003 4.990191 5.952117 18 C 2.538353 6.275261 8.760103 4.096678 5.467542 19 C 8.171468 11.458177 12.306793 7.973113 9.426058 20 C 3.975386 7.547051 9.487651 4.770102 6.243078 21 C 4.688072 8.632363 10.856991 6.107436 7.267953 22 C 6.059508 9.846820 11.668583 6.984084 8.201937 23 C 6.748946 10.107634 11.255388 6.765991 8.246385 24 C 6.284004 9.205130 9.942975 5.590922 7.362014 25 C 4.971930 7.896204 8.987203 4.457686 6.311202 26 C 5.204317 2.363644 3.615496 2.349790 2.869535 27 C 6.352250 3.613391 2.343398 2.640699 3.661749 28 C 7.503182 4.066421 1.344167 4.021822 4.602774 29 C 7.741320 3.611699 2.347519 4.931171 4.929026 30 C 6.834378 2.344107 3.602805 4.781377 4.367517 31 C 5.531718 1.355701 4.055129 3.669497 3.334044 32 H 8.284691 6.170096 6.161551 4.913808 3.115324 33 H 6.208068 2.657111 5.897494 4.684047 2.125844 34 H 4.137657 4.753115 5.717188 0.972676 3.452661 35 H 2.845102 2.360039 6.090268 3.348731 4.011038 36 H 2.442264 7.133292 10.547548 6.047194 6.851726 37 H 4.410330 8.650153 11.382811 6.624757 7.513539 38 H 6.752841 10.705395 12.721174 8.010933 9.060318 39 H 7.106807 9.641916 9.785813 5.757288 7.679502 40 H 4.915324 7.282732 7.965524 3.580372 5.776120 41 H 6.501103 4.497448 2.583663 2.248762 3.931822 42 H 8.765267 4.498087 2.587781 5.970893 5.888821 43 H 7.270602 2.557632 4.499343 5.745425 5.019596 44 H 3.696738 2.323968 6.411786 3.345491 2.051406 45 H 3.625284 3.890270 6.706596 2.568936 2.057891 46 H 4.223619 4.805387 5.409386 2.567834 5.214090 47 H 3.538190 4.576884 6.401153 3.903554 5.931368 48 H 4.648472 3.724715 4.678647 3.272332 5.180111 6 7 8 9 10 6 N 0.000000 7 N 2.259139 0.000000 8 N 4.851019 6.688514 0.000000 9 N 9.807987 12.012818 7.606751 0.000000 10 C 1.318946 1.355915 6.152886 10.864205 0.000000 11 C 2.201330 1.318749 5.760661 11.720429 2.083029 12 C 2.440485 3.587387 3.289174 9.909699 3.468227 13 C 3.197764 4.419905 2.953631 9.960095 4.223814 14 C 4.643358 5.818185 2.463185 10.008022 5.714941 15 C 5.690634 6.889102 3.133008 10.287455 6.726470 16 C 4.972332 6.463628 1.301575 8.865604 6.189588 17 C 6.464711 8.097739 2.300820 7.744351 7.717022 18 C 5.742073 7.617909 1.376355 6.843680 7.046253 19 C 8.883571 11.096322 6.464995 1.159436 9.994161 20 C 6.221877 8.289716 2.455755 5.377741 7.517193 21 C 7.231133 9.255800 3.729670 4.819526 8.484316 22 C 7.973839 10.081026 4.867851 3.501386 9.183039 23 C 7.832057 10.037445 5.070809 2.586411 9.013141 24 C 6.911544 9.155971 4.228662 3.501481 8.109356 25 C 6.047893 8.245626 2.849227 4.820530 7.316968 26 C 3.619715 4.165591 4.409664 11.309560 4.257384 27 C 3.999039 4.543959 5.166956 11.523269 4.468951 28 C 4.960930 4.962656 6.509670 12.847507 5.122912 29 C 5.548087 5.067735 7.178360 13.907607 5.570604 30 C 5.277849 4.721636 6.658255 13.739233 5.396379 31 C 4.364517 4.257589 5.336226 12.502408 4.760018 32 H 2.094568 2.144718 6.883998 10.893683 1.077452 33 H 3.224338 2.147066 6.088769 12.467184 3.140598 34 H 3.498955 5.419228 1.960036 8.142844 4.746551 35 H 5.062975 5.866217 3.314876 10.914293 6.005416 36 H 7.352391 8.954735 3.340584 7.705764 8.583079 37 H 7.627523 9.513511 4.076027 5.620161 8.860615 38 H 8.843802 10.900983 5.825753 3.483337 10.020863 39 H 7.088641 9.347291 4.861748 3.484027 8.221197 40 H 5.504815 7.690534 2.492039 5.631846 6.768315 41 H 3.953461 4.920326 4.918827 10.748129 4.542338 42 H 6.459385 5.753506 8.246826 14.915408 6.336255 43 H 6.033128 5.189927 7.413491 14.629179 6.054658 44 H 3.283956 3.899512 3.763501 10.633271 4.107162 45 H 2.619193 4.195461 2.695978 8.930534 3.815041 46 H 5.622617 7.075337 2.924493 9.531890 6.711384 47 H 6.651652 7.841266 3.442856 10.486660 7.717979 48 H 5.879073 6.795459 4.132712 11.228074 6.760468 11 12 13 14 15 11 C 0.000000 12 C 2.505543 0.000000 13 C 3.439664 1.547857 0.000000 14 C 4.695999 2.528857 1.560185 0.000000 15 C 5.867009 3.896915 2.550008 1.529059 0.000000 16 C 5.365615 2.892138 2.503747 1.499663 2.477768 17 C 7.053988 4.644565 4.772093 3.903874 4.682844 18 C 6.703057 4.263560 4.238170 3.656465 4.325926 19 C 10.730327 8.835641 8.880665 8.881277 9.192114 20 C 7.544536 5.242681 5.249535 4.912653 5.438130 21 C 8.531842 6.310353 6.508814 6.131025 6.724968 22 C 9.485885 7.381366 7.567699 7.321288 7.829313 23 C 9.564050 7.548434 7.584621 7.508221 7.869323 24 C 8.698118 6.686296 6.540812 6.558143 6.809203 25 C 7.652309 5.486148 5.286635 5.199986 5.509005 26 C 3.290234 2.527701 1.516850 2.516213 3.004205 27 C 4.024057 3.636015 2.525889 3.554997 3.567800 28 C 4.604453 4.771118 3.793533 4.696152 4.571909 29 C 4.615528 5.106206 4.334308 5.072641 5.081045 30 C 3.981934 4.383946 3.832051 4.406896 4.702365 31 C 3.265966 3.081816 2.546878 3.134167 3.707935 32 H 3.123256 4.454303 5.118618 6.635640 7.563236 33 H 1.077240 2.824274 3.703230 4.709219 5.898729 34 H 4.706206 2.637007 1.919494 2.478743 3.008485 35 H 4.633970 2.753438 2.157452 1.089591 2.153817 36 H 7.918461 5.584712 5.821820 4.936868 5.688533 37 H 8.708457 6.490276 6.815686 6.306889 7.008872 38 H 10.312388 8.254302 8.534745 8.253610 8.805088 39 H 9.001241 7.130246 6.869237 7.025203 7.145069 40 H 7.109533 4.979121 4.551650 4.566329 4.737920 41 H 4.533142 3.895093 2.722534 3.780233 3.653969 42 H 5.438914 6.153211 5.413663 6.115910 6.037270 43 H 4.436847 5.042089 4.676264 5.095519 5.453607 44 H 2.638816 1.086271 2.183353 2.663770 4.134486 45 H 3.272220 1.087342 2.157241 2.846671 4.213365 46 H 6.184338 4.175262 2.772266 2.157932 1.088373 47 H 6.752461 4.686071 3.498469 2.163384 1.088343 48 H 5.818620 4.236243 2.805491 2.165478 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423945 0.000000 18 C 2.222902 1.367390 0.000000 19 C 7.715879 6.598112 5.684248 0.000000 20 C 3.586481 2.530786 1.466015 4.218306 0.000000 21 C 4.714145 3.014923 2.496354 3.708396 1.398922 22 C 5.964687 4.392283 3.763892 2.446749 2.417198 23 C 6.305743 5.195419 4.257279 1.426976 2.791331 24 C 5.521224 4.938415 3.753467 2.446477 2.417718 25 C 4.140598 3.761379 2.479112 3.709048 1.398310 26 C 3.835223 6.191973 5.722553 10.257517 6.734457 27 C 4.827998 7.187676 6.529843 10.533350 7.362479 28 C 6.071488 8.466738 7.874488 11.876154 8.738687 29 C 6.522989 8.911737 8.507678 12.897965 9.517528 30 C 5.829317 8.135356 7.910534 12.681643 9.046931 31 C 4.500260 6.782287 6.560240 11.425892 7.714578 32 H 7.059796 8.502707 7.734120 10.106534 8.040421 33 H 5.473838 7.181826 7.017162 11.439855 8.010376 34 H 2.469332 4.213053 3.202401 7.087679 3.801855 35 H 2.117664 4.260010 4.326821 9.773997 5.691222 36 H 3.478344 1.076111 2.207479 6.598752 2.934346 37 H 4.825420 2.718321 2.721995 4.570514 2.155849 38 H 6.851443 5.050077 4.634566 2.667642 3.396640 39 H 6.157558 5.876122 4.619404 2.667718 3.397246 40 H 3.756443 4.032817 2.677115 4.580161 2.144446 41 H 4.847725 7.102204 6.268089 9.800306 6.919756 42 H 7.580172 9.971499 9.579679 13.920243 10.585970 43 H 6.474827 8.685090 8.601756 13.554557 9.808967 44 H 3.044469 4.662452 4.599490 9.534988 5.743872 45 H 2.632092 3.930143 3.455481 7.854067 4.314697 46 H 2.745148 4.782148 4.140263 8.473057 5.014228 47 H 2.699054 4.526418 4.395800 9.382492 5.560956 48 H 3.427902 5.713562 5.374887 10.150474 6.474970 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404299 1.398754 0.000000 24 C 2.782863 2.421735 1.397518 0.000000 25 C 2.409215 2.782585 2.404133 1.382309 0.000000 26 C 8.015423 9.053632 8.999000 7.884258 6.673728 27 C 8.706275 9.618473 9.368541 8.137982 7.045791 28 C 10.083271 10.999944 10.732043 9.483133 8.411866 29 C 10.820284 11.833697 11.693544 10.504173 9.355620 30 C 10.279731 11.387008 11.407198 10.315792 9.085076 31 C 8.923788 10.050470 10.126111 9.084362 7.825473 32 H 8.968598 9.532332 9.245859 8.346925 7.705956 33 H 8.977987 10.028281 10.214278 9.379852 8.252111 34 H 5.148612 6.027082 5.843526 4.702646 3.516915 35 H 6.802561 8.064263 8.377794 7.511426 6.139611 36 H 2.909715 4.235069 5.267345 5.289223 4.294484 37 H 1.080581 2.125947 3.378639 3.863318 3.393493 38 H 2.140031 1.080146 2.152138 3.399852 3.862714 39 H 3.863131 3.400160 2.151108 1.080278 2.141420 40 H 3.386486 3.862198 3.383916 2.136409 1.079647 41 H 8.285871 9.086424 8.704387 7.417410 6.422629 42 H 11.894830 12.899576 12.733649 11.524869 10.396044 43 H 10.990772 12.148255 12.253186 11.211726 9.951177 44 H 6.708156 7.877768 8.206337 7.444971 6.197160 45 H 5.311043 6.356359 6.568013 5.796252 4.630527 46 H 6.362421 7.338235 7.212562 6.061856 4.842140 47 H 6.749071 7.894654 8.044982 7.085642 5.785042 48 H 7.780549 8.868215 8.852698 7.736782 6.467243 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398446 1.382427 0.000000 29 C 2.817485 2.425245 1.382126 0.000000 30 C 2.437845 2.783549 2.376659 1.388000 0.000000 31 C 1.390019 2.373280 2.710990 2.385988 1.380418 32 H 5.137111 5.136019 5.710448 6.256634 6.252316 33 H 3.395666 4.310112 4.740014 4.451044 3.559720 34 H 3.181703 3.591621 4.973264 5.855018 5.614871 35 H 2.709830 3.938306 4.876801 4.950069 4.039187 36 H 7.234963 8.256363 9.528701 9.938637 9.113829 37 H 8.326449 9.154172 10.513560 11.135996 10.473262 38 H 10.034363 10.646035 12.028421 12.830125 12.335303 39 H 8.099995 8.171443 9.468245 10.583399 10.535071 40 H 5.844687 6.096458 7.444658 8.443686 8.269346 41 H 2.141734 1.078128 2.141710 3.396441 3.861581 42 H 3.896876 3.396579 2.140704 1.079626 2.158253 43 H 3.401016 3.862809 3.370941 2.159085 1.079825 44 H 2.899253 4.198107 5.176691 5.237498 4.263854 45 H 3.443716 4.433325 5.668798 6.124720 5.451711 46 H 3.360042 3.611568 4.716428 5.485158 5.324315 47 H 3.995880 4.610891 5.522438 5.912921 5.448104 48 H 2.664137 3.038785 3.795161 4.214833 3.949806 31 32 33 34 35 31 C 0.000000 32 H 5.715401 0.000000 33 H 2.933271 4.152841 0.000000 34 H 4.416138 5.390228 5.247608 0.000000 35 H 2.804532 7.004061 4.398959 3.488094 0.000000 36 H 7.763939 9.350274 8.015628 5.249465 5.199872 37 H 9.099212 9.418012 9.050787 5.696292 6.829031 38 H 10.984207 10.354160 10.832728 7.057166 8.936678 39 H 9.376431 8.350517 9.752222 4.963190 8.037914 40 H 7.066506 7.169805 7.724121 2.689795 5.584951 41 H 3.358345 5.063925 5.009579 3.154516 4.414017 42 H 3.376744 6.939966 5.224839 6.904383 5.947381 43 H 2.129402 6.930854 3.786202 6.532395 4.530778 44 H 2.972313 5.153516 2.540638 3.533883 2.451021 45 H 4.130951 4.682949 3.704674 2.395968 3.255695 46 H 4.353311 7.438583 6.392974 2.552150 3.054041 47 H 4.500932 8.579363 6.691772 3.836273 2.508405 48 H 3.199535 7.594382 5.775813 3.651983 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263294 0.000000 38 H 4.685993 2.449231 0.000000 39 H 6.304225 4.943564 4.291632 0.000000 40 H 4.769024 4.285873 4.942337 2.465912 0.000000 41 H 8.175459 8.844512 10.137680 7.346915 5.421284 42 H 10.993847 12.213991 13.900781 11.565371 9.465194 43 H 9.610822 11.099766 13.062885 11.484742 9.181684 44 H 5.522399 6.720047 8.685341 7.982332 5.776435 45 H 4.826688 5.504139 7.207108 6.317744 4.271526 46 H 5.799776 6.801715 8.358186 6.287582 3.971229 47 H 5.429607 6.936232 8.818149 7.500434 5.133891 48 H 6.718162 8.072206 9.856829 7.990606 5.625312 41 42 43 44 45 41 H 0.000000 42 H 4.276810 0.000000 43 H 4.940923 2.517325 0.000000 44 H 4.658145 6.246961 4.715956 0.000000 45 H 4.478447 7.181602 6.118475 1.767023 0.000000 46 H 3.371172 6.436795 6.187905 4.651742 4.332314 47 H 4.719873 6.816331 6.074716 4.766470 4.906618 48 H 3.315581 5.103893 4.705190 4.427659 4.777175 46 47 48 46 H 0.000000 47 H 1.769658 0.000000 48 H 1.768963 1.766930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388968 0.0704164 0.0657473 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30882 -24.91479 -24.90109 -19.31968 -14.57262 Alpha occ. eigenvalues -- -14.50582 -14.50248 -14.48842 -14.47420 -10.40388 Alpha occ. eigenvalues -- -10.39988 -10.39602 -10.39374 -10.37541 -10.36496 Alpha occ. eigenvalues -- -10.35969 -10.35963 -10.35923 -10.35496 -10.35340 Alpha occ. eigenvalues -- -10.34633 -10.34170 -10.34019 -10.33762 -10.33715 Alpha occ. eigenvalues -- -10.33046 -10.33032 -10.32814 -10.32761 -10.32510 Alpha occ. eigenvalues -- -10.30370 -8.09638 -6.03309 -6.02959 -6.02706 Alpha occ. eigenvalues -- -1.27204 -1.26227 -1.11640 -1.07240 -1.01608 Alpha occ. eigenvalues -- -0.94405 -0.93744 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0.000000 34 H -0.000000 0.000031 0.003945 0.000351 -0.000067 -0.000036 35 H 0.000006 0.001720 0.000037 0.005028 -0.003353 -0.003422 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000079 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000132 0.000004 -0.000001 42 H -0.005475 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537386 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.539506 -0.020393 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020393 0.538220 -0.000012 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000012 0.564914 -0.026872 -0.026197 47 H -0.000000 -0.000008 0.000001 -0.026872 0.564225 -0.025835 48 H -0.000001 -0.000009 -0.000001 -0.026197 -0.025835 0.561525 Mulliken charges: 1 1 S 0.331553 2 F -0.308768 3 F -0.309755 4 O -0.586415 5 N -0.296909 6 N -0.289932 7 N -0.517263 8 N -0.523624 9 N -0.520421 10 C 0.202899 11 C 0.284644 12 C -0.050941 13 C 0.215247 14 C -0.143980 15 C -0.319807 16 C 0.063512 17 C -0.363061 18 C 0.262706 19 C 0.259974 20 C 0.067960 21 C -0.131238 22 C -0.091253 23 C 0.043478 24 C -0.086101 25 C -0.123660 26 C -0.012435 27 C -0.155575 28 C 0.344234 29 C -0.154544 30 C -0.150730 31 C 0.314917 32 H 0.141782 33 H 0.165974 34 H 0.343806 35 H 0.149051 36 H 0.187745 37 H 0.138690 38 H 0.150430 39 H 0.149617 40 H 0.144099 41 H 0.152272 42 H 0.148278 43 H 0.151540 44 H 0.160031 45 H 0.161949 46 H 0.132236 47 H 0.133855 48 H 0.133932 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.331553 2 F -0.308768 3 F -0.309755 4 O -0.242609 5 N -0.296909 6 N -0.289932 7 N -0.517263 8 N -0.523624 9 N -0.520421 10 C 0.344681 11 C 0.450619 12 C 0.271038 13 C 0.215247 14 C 0.005071 15 C 0.080216 16 C 0.063512 17 C -0.175316 18 C 0.262706 19 C 0.259974 20 C 0.067960 21 C 0.007453 22 C 0.059177 23 C 0.043478 24 C 0.063516 25 C 0.020439 26 C -0.012435 27 C -0.003303 28 C 0.344234 29 C -0.006266 30 C 0.000810 31 C 0.314917 Electronic spatial extent (au): = 100063.5696 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1021 Y= 0.6065 Z= -1.9677 Tot= 11.2914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.9359 YY= -199.6569 ZZ= -219.6049 XY= -89.6415 XZ= -84.4074 YZ= 6.9169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4633 YY= 4.7424 ZZ= -15.2057 XY= -89.6415 XZ= -84.4074 YZ= 6.9169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.0373 YYY= -5203.7245 ZZZ= -3768.1528 XYY= -925.8611 XXY= -1601.6883 XXZ= -1167.9572 XZZ= -940.5516 YZZ= -1403.6509 YYZ= -1064.6312 XYZ= -522.8731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3579.7254 YYYY= -96298.7677 ZZZZ= -57399.3178 XXXY= -1849.5998 XXXZ= -2396.1732 YYYX= -10827.3649 YYYZ= -25703.1005 ZZZX= -11534.8869 ZZZY= -22232.7053 XXYY= -15258.8300 XXZZ= -10402.2778 YYZZ= -20190.2530 XXYZ= -8038.1546 YYXZ= -4596.8784 ZZXY= -5029.6936 N-N= 3.134644316590D+03 E-N=-1.047280535905D+04 KE= 1.783950232390D+03 AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Feb 20 04:48:26 2024. Job cpu time: 2 days 7 hours 12 minutes 10.4 seconds. Elapsed time: 0 days 13 hours 49 minutes 30.2 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1